LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (6.04478 3.48996 165.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.05971 6.97991 8.54861 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 1 1 24 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) = 4.433 | 4.433 | 4.433 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.72325 -234.72325 1275.9402 -748.48764 -748.48764 5324.7959 -234.72325 0 100 -235.3857 -235.3857 -61.384274 -131.80952 -55.914707 3.5714054 -235.3857 0 200 -235.39383 -235.39383 -54.982859 -41.418134 -78.890804 -44.639639 -235.39383 0 300 -235.39444 -235.39444 -1.8620543 2.2373136 -6.6260667 -1.1974098 -235.39444 0 400 -235.79712 -235.79712 -70.95214 -277.5094 203.10639 -138.45341 -235.79712 0 500 -235.95841 -235.95841 -19.526727 -73.637598 -42.334384 57.391801 -235.95841 0 600 -235.99756 -235.99756 -30.130966 27.438453 -86.20575 -31.625601 -235.99756 0 700 -236.02709 -236.02709 -120.43133 14.970571 -490.2493 113.98476 -236.02709 0 800 -236.03589 -236.03589 16.153792 26.561208 25.309467 -3.4092972 -236.03589 0 900 -236.04169 -236.04169 8.8214719 20.224293 -9.0041016 15.244224 -236.04169 0 1000 -236.04322 -236.04322 8.5330123 24.875926 2.5157677 -1.7926573 -236.04322 0 1100 -236.0514 -236.0514 -15.598673 -28.421635 -14.00881 -4.3655751 -236.0514 0 1200 -236.05202 -236.05202 -10.991902 -10.671455 -7.3230299 -14.981222 -236.05202 0 1300 -236.05251 -236.05251 1.2731254 1.5720805 0.63043466 1.6168612 -236.05251 0 1400 -236.05284 -236.05284 1.7156235 3.3069712 3.0067218 -1.1668224 -236.05284 0 1500 -236.05333 -236.05333 1.8649867 -0.64321539 1.4130806 4.8250947 -236.05333 0 1600 -236.05359 -236.05359 -0.3581792 -1.6657939 0.95728204 -0.36602577 -236.05359 0 1700 -236.05374 -236.05374 -0.035059251 -0.51820661 -0.40986035 0.8228892 -236.05374 0 1800 -236.05374 -236.05374 -0.0068387468 -0.20071985 -0.33073796 0.51094157 -236.05374 0 1900 -236.05374 -236.05374 1.3675552 1.5277753 0.87896998 1.6959204 -236.05374 0 2000 -236.05374 -236.05374 -0.094462491 0.3281733 -0.04958111 -0.56197966 -236.05374 0 2100 -236.05374 -236.05374 0.037715865 -0.39685276 -0.017265475 0.52726583 -236.05374 0 2200 -236.05374 -236.05374 0.27980751 0.17233263 0.36799306 0.29909683 -236.05374 0 2300 -236.05374 -236.05374 -0.6088657 -0.044604809 -0.12549214 -1.6565001 -236.05374 0 2400 -236.05374 -236.05374 -0.14503944 0.019681497 -0.041919739 -0.41288006 -236.05374 0 2500 -236.05374 -236.05374 0.032704164 0.17743552 0.0022618532 -0.081584887 -236.05374 0 2600 -236.05374 -236.05374 -0.028031829 0.10592148 -0.083819154 -0.10619781 -236.05374 0 2700 -236.05374 -236.05374 0.1124891 0.083188126 0.10676283 0.14751634 -236.05374 0 2800 -236.05374 -236.05374 0.092902232 0.1144984 0.033009991 0.1311983 -236.05374 0 2900 -236.05374 -236.05374 -0.10853796 -0.043062415 0.090968641 -0.37352011 -236.05374 0 3000 -236.05374 -236.05374 0.03486075 0.023593326 0.079719734 0.0012691899 -236.05374 0 3100 -236.05374 -236.05374 -0.0083442362 -0.03452515 0.03738569 -0.027893248 -236.05374 0 3200 -236.05374 -236.05374 0.010139755 -0.016628764 -0.013658364 0.060706392 -236.05374 0 3300 -236.05374 -236.05374 0.00022352544 0.00095433033 -0.00071913071 0.00043537671 -236.05374 0 3400 -236.05374 -236.05374 0.00021375383 0.00031416897 4.4546423e-05 0.00028254611 -236.05374 0 3500 -236.05374 -236.05374 2.7469029e-06 4.1263438e-05 -2.5218732e-05 -7.803997e-06 -236.05374 0 3600 -236.05374 -236.05374 1.2768148e-05 1.1308926e-05 1.4635823e-05 1.2359696e-05 -236.05374 0 3700 -236.05374 -236.05374 5.5875011e-08 4.4774742e-08 7.6039231e-08 4.6811061e-08 -236.05374 0 3800 -236.05374 -236.05374 -4.4286437e-09 -2.972139e-08 1.4077813e-09 1.5027678e-08 -236.05374 0 3839 -236.05374 -236.05374 -1.6213135e-10 -2.1321646e-09 -2.0693463e-09 3.7151169e-09 -236.05374 0 Loop time of 82.2639 on 1 procs for 3839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.723254514 -236.053744446 -236.053744446 Force two-norm initial, final = 12.495 1.76181e-11 Force max component initial, final = 11.5877 8.08529e-12 Final line search alpha, max atom move = 1 8.08529e-12 Iterations, force evaluations = 3839 7677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.286 | 67.286 | 67.286 | 0.0 | 81.79 Neigh | 8.7597 | 8.7597 | 8.7597 | 0.0 | 10.65 Comm | 2.1524 | 2.1524 | 2.1524 | 0.0 | 2.62 Output | 0.0020292 | 0.0020292 | 0.0020292 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.064 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 1264 Dangerous builds = 814 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3839 -234.70131 -234.70131 1281.144 999.52488 -2473.4069 5317.3141 -234.70131 0 3900 -235.60181 -235.60181 146.88313 44.109245 135.70779 260.83235 -235.60181 0 4000 -235.90517 -235.90517 345.98433 464.01484 180.88195 393.05621 -235.90517 0 4100 -236.01581 -236.01581 -24.11129 36.797393 -5.1283688 -104.00289 -236.01581 0 4200 -236.0377 -236.0377 -65.611196 -155.73438 73.813565 -114.91277 -236.0377 0 4300 -236.04122 -236.04122 1.3472609 5.9770286 0.025175362 -1.9604213 -236.04122 0 4400 -236.04222 -236.04222 -5.7586888 27.588149 -37.55154 -7.312675 -236.04222 0 4500 -236.04269 -236.04269 -0.65556043 2.948551 -4.6959635 -0.21926874 -236.04269 0 4600 -236.04287 -236.04287 1.1821826 6.5137383 -2.6697713 -0.29741938 -236.04287 0 4700 -236.04297 -236.04297 -0.42396608 -0.49084712 -0.68619779 -0.094853329 -236.04297 0 4800 -236.04324 -236.04324 4.7333544 -2.2959377 -8.6844042 25.180405 -236.04324 0 4900 -236.04331 -236.04331 -2.2850097 -1.7985803 -3.5627801 -1.4936688 -236.04331 0 5000 -236.04337 -236.04337 0.69482361 -4.6508067 3.0123885 3.722889 -236.04337 0 5100 -236.04339 -236.04339 0.5071206 0.72529398 0.42034648 0.37572134 -236.04339 0 5200 -236.04339 -236.04339 0.033416655 -0.092755461 -0.31235443 0.50535986 -236.04339 0 5300 -236.04339 -236.04339 -0.55714963 -0.98771945 0.47636424 -1.1600937 -236.04339 0 5400 -236.04339 -236.04339 0.26123665 0.39854513 0.22867078 0.15649402 -236.04339 0 5500 -236.04339 -236.04339 -0.65249929 -2.0363306 -0.58797724 0.66680997 -236.04339 0 5600 -236.04339 -236.04339 -0.274829 -0.13306419 -0.22868887 -0.46273394 -236.04339 0 5700 -236.04339 -236.04339 0.30847959 0.90526988 0.39322804 -0.37305915 -236.04339 0 5800 -236.04339 -236.04339 -0.034717332 -0.052477713 0.048799634 -0.10047392 -236.04339 0 5900 -236.04339 -236.04339 -0.69804266 -0.50577684 -0.95324929 -0.63510185 -236.04339 0 6000 -236.04339 -236.04339 -0.05392017 -0.15273678 0.010957278 -0.019981013 -236.04339 0 6100 -236.04339 -236.04339 -0.0019628451 -0.0061994101 0.061678671 -0.061367797 -236.04339 0 6200 -236.04339 -236.04339 -0.055186785 -0.019165995 -0.010992181 -0.13540218 -236.04339 0 6300 -236.04339 -236.04339 0.0041590344 -0.0027184735 0.0014028553 0.013792721 -236.04339 0 6400 -236.04339 -236.04339 0.00010941994 -0.015651389 -0.00063896755 0.016618616 -236.04339 0 6500 -236.04339 -236.04339 0.026277677 -0.006895915 0.035047643 0.050681302 -236.04339 0 6600 -236.0434 -236.0434 -0.05019973 -0.014967182 -0.06046899 -0.075163018 -236.0434 0 6700 -236.0434 -236.0434 -0.001445676 -0.0021613963 0.00044108691 -0.0026167187 -236.0434 0 6800 -236.0434 -236.0434 0.0013374797 -0.0018213847 -0.0001623135 0.0059961374 -236.0434 0 6900 -236.0434 -236.0434 0.00065195541 0.0015703614 0.0055139482 -0.0051284434 -236.0434 0 7000 -236.0434 -236.0434 -0.00037130711 0.00013096107 -0.0054071353 0.0041622529 -236.0434 0 7100 -236.0434 -236.0434 2.3266255e-07 8.7274564e-05 -8.8828022e-05 2.251445e-06 -236.0434 0 7200 -236.0434 -236.0434 -5.7347717e-07 -2.7300456e-07 -4.6391525e-07 -9.8351171e-07 -236.0434 0 7205 -236.0434 -236.0434 -7.4392311e-07 -1.3682013e-07 1.1464458e-07 -2.2095938e-06 -236.0434 0 Loop time of 70.4649 on 1 procs for 3366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.701307351 -236.04339502 -236.04339502 Force two-norm initial, final = 13.5513 5.93043e-09 Force max component initial, final = 11.5731 4.80865e-09 Final line search alpha, max atom move = 1 4.80865e-09 Iterations, force evaluations = 3366 6728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.881 | 59.881 | 59.881 | 0.0 | 84.98 Neigh | 5.1541 | 5.1541 | 5.1541 | 0.0 | 7.31 Comm | 1.6504 | 1.6504 | 1.6504 | 0.0 | 2.34 Output | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.761 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 722 Dangerous builds = 437 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7205 -236.0434 -236.0434 -7.4390931e-07 -1.3684037e-07 1.147086e-07 -2.2095962e-06 -236.0434 0 7300 -236.0434 -236.0434 1.2236785e-08 -1.2896122e-08 2.9464129e-08 2.0142348e-08 -236.0434 0 7361 -236.0434 -236.0434 2.6147999e-09 -1.4410929e-09 1.0635329e-08 -1.3498363e-09 -236.0434 0 Loop time of 3.03459 on 1 procs for 156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.04339502 -236.04339502 -236.04339502 Force two-norm initial, final = 5.49937e-09 2.44128e-11 Force max component initial, final = 4.80907e-09 2.31472e-11 Final line search alpha, max atom move = 1 2.31472e-11 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7382 | 2.7382 | 2.7382 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061606 | 0.061606 | 0.061606 | 0.0 | 2.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.02 Other | | 0.2343 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7361 -236.03148 -236.03148 11.112123 -203.43547 193.10669 43.665148 -236.03148 0 7400 -236.0317 -236.0317 -2.4024534 -0.24184821 -3.1115015 -3.8540105 -236.0317 0 7500 -236.03171 -236.03171 -0.023265909 1.0219038 -0.71318109 -0.37852046 -236.03171 0 7600 -236.03171 -236.03171 -0.31585669 0.24879661 -0.7167927 -0.47957396 -236.03171 0 7700 -236.03171 -236.03171 -0.0029150511 0.055055222 -0.054217915 -0.0095824607 -236.03171 0 7800 -236.03171 -236.03171 0.0018728974 0.0021764266 0.0025162348 0.00092603073 -236.03171 0 7893 -236.03171 -236.03171 -1.41263e-06 1.5689679e-05 1.257492e-06 -2.1185061e-05 -236.03171 0 Loop time of 10.5541 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.031478873 -236.031705483 -236.031705483 Force two-norm initial, final = 0.618447 7.31184e-08 Force max component initial, final = 0.442767 4.6107e-08 Final line search alpha, max atom move = 1 4.6107e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5127 | 9.5127 | 9.5127 | 0.0 | 90.13 Neigh | 0.22638 | 0.22638 | 0.22638 | 0.0 | 2.14 Comm | 0.34051 | 0.34051 | 0.34051 | 0.0 | 3.23 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.01 Other | | 0.4728 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 7893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7893 -236.00114 -236.00114 31.49438 -210.45679 187.19638 117.74355 -236.00114 0 7900 -236.00155 -236.00155 3.5168962 -0.19125554 2.0287697 8.7131744 -236.00155 0 8000 -236.00168 -236.00168 0.82125539 4.3604903 -0.18323673 -1.7134874 -236.00168 0 8100 -236.00168 -236.00168 -0.04373335 0.13988107 -0.13560508 -0.13547604 -236.00168 0 8200 -236.00168 -236.00168 -0.057913577 -0.13993845 -0.24589694 0.21209465 -236.00168 0 8300 -236.00168 -236.00168 0.12253799 0.098243836 0.202495 0.066875147 -236.00168 0 8400 -236.00168 -236.00168 -0.0095434779 -0.02939362 0.02809115 -0.027327964 -236.00168 0 8500 -236.00168 -236.00168 0.00079410517 -0.0046003913 0.016030321 -0.0090476143 -236.00168 0 8600 -236.00168 -236.00168 0.00075909945 0.0013909926 0.00087359049 1.271521e-05 -236.00168 0 8700 -236.00168 -236.00168 7.4265937e-06 6.6276457e-06 6.9321894e-06 8.7199459e-06 -236.00168 0 8800 -236.00168 -236.00168 1.2636594e-08 1.2796382e-08 1.1840573e-08 1.3272827e-08 -236.00168 0 8900 -236.00168 -236.00168 -9.1472414e-10 3.1208003e-10 -5.6051959e-09 2.5489435e-09 -236.00168 0 8972 -236.00168 -236.00168 -5.2945464e-09 -1.3809065e-08 6.4417197e-09 -8.5162935e-09 -236.00168 0 Loop time of 21.1894 on 1 procs for 1079 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.001139605 -236.001680371 -236.001680371 Force two-norm initial, final = 0.667432 3.83524e-11 Force max component initial, final = 0.45806 3.00688e-11 Final line search alpha, max atom move = 1 3.00688e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.214 | 19.214 | 19.214 | 0.0 | 90.68 Neigh | 0.3591 | 0.3591 | 0.3591 | 0.0 | 1.69 Comm | 0.42639 | 0.42639 | 0.42639 | 0.0 | 2.01 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.003001 | 0.003001 | 0.003001 | 0.0 | 0.01 Other | | 1.187 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 8972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8972 -235.96041 -235.96041 41.664446 -201.96587 170.57535 156.38386 -235.96041 0 9000 -235.96115 -235.96115 -11.444999 -29.305283 -15.337952 10.308237 -235.96115 0 9100 -235.96123 -235.96123 0.26327441 1.3170938 -1.2552984 0.72802775 -235.96123 0 9200 -235.96123 -235.96123 0.0066247456 -0.10098014 -0.059663468 0.18051784 -235.96123 0 9300 -235.96123 -235.96123 -0.0077800178 -0.00088721356 -0.00173615 -0.02071669 -235.96123 0 9400 -235.96123 -235.96123 -6.7349736e-05 -0.00048766749 0.00027492104 1.0697239e-05 -235.96123 0 9500 -235.96123 -235.96123 -3.2630164e-07 9.5096809e-07 -2.7665843e-06 8.367113e-07 -235.96123 0 9561 -235.96123 -235.96123 -5.9417546e-09 -9.0921778e-09 -1.9722594e-08 1.0989508e-08 -235.96123 0 Loop time of 11.8289 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 = -235.960414747 -235.961230794 -235.961230794 Force two-norm initial, final = 0.673848 5.44982e-11 Force max component initial, final = 0.439611 4.29223e-11 Final line search alpha, max atom move = 1 4.29223e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 88.68 Neigh | 0.40151 | 0.40151 | 0.40151 | 0.0 | 3.39 Comm | 0.29005 | 0.29005 | 0.29005 | 0.0 | 2.45 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.018024 | 0.018024 | 0.018024 | 0.0 | 0.15 Other | | 0.6286 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9561 -235.91688 -235.91688 44.691687 -181.5886 147.15112 168.51254 -235.91688 0 9600 -235.9177 -235.9177 0.51531504 -8.4808416 9.9961081 0.03067856 -235.9177 0 9700 -235.91776 -235.91776 0.18491715 0.80042514 0.33064795 -0.57632164 -235.91776 0 9800 -235.91777 -235.91777 0.082616316 -0.057533629 0.44884282 -0.14346024 -235.91777 0 9900 -235.91777 -235.91777 -0.055369676 -0.71266883 0.33533856 0.21122124 -235.91777 0 10000 -235.91777 -235.91777 -0.029922901 -0.0045356975 -0.010381865 -0.074851141 -235.91777 0 10100 -235.91777 -235.91777 -0.0035337447 -0.0047006673 -0.0020306705 -0.0038698961 -235.91777 0 10200 -235.91777 -235.91777 -1.9149656e-05 -3.5746417e-05 -0.00013333727 0.00011163472 -235.91777 0 10256 -235.91777 -235.91777 -1.0780459e-06 -1.2375582e-05 -3.0338835e-05 3.948028e-05 -235.91777 0 Loop time of 14.2955 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.916882081 -235.917767064 -235.917767064 Force two-norm initial, final = 0.633721 1.79384e-07 Force max component initial, final = 0.395295 8.59363e-08 Final line search alpha, max atom move = 1 8.59363e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.477 | 12.477 | 12.477 | 0.0 | 87.28 Neigh | 0.77322 | 0.77322 | 0.77322 | 0.0 | 5.41 Comm | 0.3007 | 0.3007 | 0.3007 | 0.0 | 2.10 Output | 0.03292 | 0.03292 | 0.03292 | 0.0 | 0.23 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.01 Other | | 0.7098 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 10256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10256 -235.87673 -235.87673 41.799138 -149.64929 118.7421 156.30461 -235.87673 0 10300 -235.87742 -235.87742 -4.973784 -4.4410203 6.6449563 -17.125288 -235.87742 0 10400 -235.87747 -235.87747 -0.39672109 -0.69613099 1.9832952 -2.4773275 -235.87747 0 10500 -235.87747 -235.87747 0.91856501 1.4160018 1.168272 0.17142123 -235.87747 0 10600 -235.87747 -235.87747 0.84714195 0.044571632 0.60045909 1.8963951 -235.87747 0 10700 -235.87747 -235.87747 -0.14880449 -0.12644033 -0.12652647 -0.19344666 -235.87747 0 10800 -235.87747 -235.87747 0.037853106 0.034270345 -0.01426749 0.093556463 -235.87747 0 10841 -235.87747 -235.87747 -0.0030985612 0.00069222384 0.010210984 -0.020198892 -235.87747 0 Loop time of 12.8166 on 1 procs for 585 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 = -235.876733908 -235.877474413 -235.877474413 Force two-norm initial, final = 0.543878 5.74505e-05 Force max component initial, final = 0.340291 4.39718e-05 Final line search alpha, max atom move = 1 4.39718e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 83.21 Neigh | 1.1356 | 1.1356 | 1.1356 | 0.0 | 8.86 Comm | 0.36295 | 0.36295 | 0.36295 | 0.0 | 2.83 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0019193 | 0.0019193 | 0.0019193 | 0.0 | 0.01 Other | | 0.6508 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 146 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 : 10841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10841 -235.84454 -235.84454 32.866589 -114.63813 87.525565 125.71233 -235.84454 0 10900 -235.845 -235.845 0.50201852 0.40973469 0.98112661 0.11519426 -235.845 0 11000 -235.84501 -235.84501 -0.035479675 0.19775562 -0.032381097 -0.27181355 -235.84501 0 11100 -235.84501 -235.84501 0.17527172 0.226742 0.1734565 0.12561668 -235.84501 0 11200 -235.84501 -235.84501 -0.028788581 -0.043169878 -0.032485573 -0.010710293 -235.84501 0 11300 -235.84501 -235.84501 -0.00013671933 -0.00022231526 -3.4889337e-05 -0.00015295341 -235.84501 0 11375 -235.84501 -235.84501 3.6896054e-07 4.3202192e-06 -3.4452653e-06 2.3192769e-07 -235.84501 0 Loop time of 11.0804 on 1 procs for 534 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 = -235.844537133 -235.845011863 -235.845011863 Force two-norm initial, final = 0.422031 1.21548e-08 Force max component initial, final = 0.273716 9.40886e-09 Final line search alpha, max atom move = 1 9.40886e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.798 | 9.798 | 9.798 | 0.0 | 88.43 Neigh | 0.37475 | 0.37475 | 0.37475 | 0.0 | 3.38 Comm | 0.2867 | 0.2867 | 0.2867 | 0.0 | 2.59 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.01 Other | | 0.6191 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 11375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11375 -235.82327 -235.82327 21.923566 -72.503431 55.098272 83.175858 -235.82327 0 11400 -235.82346 -235.82346 6.076035 -5.0004287 6.0601907 17.168343 -235.82346 0 11500 -235.82348 -235.82348 0.13331504 0.41335005 -0.17782446 0.16441952 -235.82348 0 11600 -235.82348 -235.82348 -0.0014950604 -0.22687356 0.37740555 -0.15501718 -235.82348 0 11700 -235.82348 -235.82348 -0.07181091 -0.24448855 0.0015786875 0.027477137 -235.82348 0 11800 -235.82348 -235.82348 -0.094286964 -0.11636805 -0.08424221 -0.082250633 -235.82348 0 11900 -235.82348 -235.82348 0.028836865 0.03351779 0.008879166 0.044113638 -235.82348 0 11978 -235.82348 -235.82348 0.00057229641 0.0025657873 0.0090008966 -0.0098497947 -235.82348 0 Loop time of 12.2242 on 1 procs for 603 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 = -235.82327241 -235.823482226 -235.823482226 Force two-norm initial, final = 0.272317 5.46426e-05 Force max component initial, final = 0.181115 2.14471e-05 Final line search alpha, max atom move = 1 2.14471e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 90.19 Neigh | 0.22509 | 0.22509 | 0.22509 | 0.0 | 1.84 Comm | 0.27005 | 0.27005 | 0.27005 | 0.0 | 2.21 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.15 Other | | 0.6854 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 11978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11978 -235.81473 -235.81473 9.2151751 -28.327979 21.932269 34.041235 -235.81473 0 12000 -235.81476 -235.81476 -0.76534836 -1.9221923 0.30738643 -0.68123928 -235.81476 0 12100 -235.81476 -235.81476 0.57879953 0.27446276 0.54127157 0.92066427 -235.81476 0 12200 -235.81476 -235.81476 0.18677736 -0.10638134 1.1342975 -0.46758405 -235.81476 0 12300 -235.81476 -235.81476 0.19972048 0.18468114 0.11614566 0.29833463 -235.81476 0 12400 -235.81477 -235.81477 0.018171268 0.0020979392 -0.15393491 0.20635077 -235.81477 0 12500 -235.81477 -235.81477 -0.019746436 -0.02594996 0.0019146328 -0.035203981 -235.81477 0 12600 -235.81477 -235.81477 -0.0010078341 0.0010158338 -0.0016586088 -0.0023807273 -235.81477 0 12700 -235.81477 -235.81477 -4.8765974e-07 3.2794214e-05 -2.935898e-05 -4.8982126e-06 -235.81477 0 12800 -235.81477 -235.81477 -1.8311885e-08 -3.463404e-08 4.6518455e-09 -2.495346e-08 -235.81477 0 12900 -235.81477 -235.81477 -6.0654245e-09 -5.946696e-09 -1.81752e-09 -1.0432057e-08 -235.81477 0 12919 -235.81477 -235.81477 3.1219276e-10 2.253374e-10 2.3297102e-09 -1.6184693e-09 -235.81477 0 Loop time of 18.8378 on 1 procs for 941 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 = -235.81472521 -235.81476519 -235.81476519 Force two-norm initial, final = 0.109402 6.47833e-12 Force max component initial, final = 0.0741287 5.0732e-12 Final line search alpha, max atom move = 1 5.0732e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.074 | 17.074 | 17.074 | 0.0 | 90.64 Neigh | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.75 Comm | 0.29852 | 0.29852 | 0.29852 | 0.0 | 1.58 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.002574 | 0.002574 | 0.002574 | 0.0 | 0.01 Other | | 1.32 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12919 -235.81954 -235.81954 -5.1411337 15.239615 -11.643893 -19.019123 -235.81954 0 13000 -235.81955 -235.81955 -0.19421366 -0.26536407 0.10457098 -0.42184788 -235.81955 0 13100 -235.81955 -235.81955 0.016038539 0.06077995 -0.48667066 0.47400633 -235.81955 0 13200 -235.81955 -235.81955 -0.27948681 -0.39998531 -0.40429656 -0.034178572 -235.81955 0 13300 -235.81955 -235.81955 0.0027136077 -0.0072196713 0.025180571 -0.009820077 -235.81955 0 13400 -235.81956 -235.81956 0.0024519696 -0.00060178754 0.0035552612 0.0044024353 -235.81956 0 13500 -235.81956 -235.81956 0.00069515224 0.0010205329 -0.00022227738 0.0012872012 -235.81956 0 13600 -235.81956 -235.81956 0.00047844499 0.00054925852 0.0002768708 0.00060920565 -235.81956 0 13700 -235.81956 -235.81956 -6.8216797e-08 -6.5409752e-08 -5.4604469e-08 -8.4636171e-08 -235.81956 0 13800 -235.81956 -235.81956 -1.6082672e-09 -2.8624976e-09 -7.0144531e-10 -1.2608588e-09 -235.81956 0 13900 -235.81956 -235.81956 8.2351611e-10 3.0508873e-09 -3.8832516e-09 3.3029127e-09 -235.81956 0 13935 -235.81956 -235.81956 7.8669615e-10 -2.2665354e-09 1.2874872e-09 3.3391367e-09 -235.81956 0 Loop time of 9.70459 on 1 procs for 1016 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 = -235.81953856 -235.819555007 -235.819555007 Force two-norm initial, final = 0.0601276 9.81964e-12 Force max component initial, final = 0.0414173 7.27158e-12 Final line search alpha, max atom move = 1 7.27158e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8346 | 8.8346 | 8.8346 | 0.0 | 91.03 Neigh | 0.10418 | 0.10418 | 0.10418 | 0.0 | 1.07 Comm | 0.2934 | 0.2934 | 0.2934 | 0.0 | 3.02 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.01 Modify | 0.0025988 | 0.0025988 | 0.0025988 | 0.0 | 0.03 Other | | 0.4693 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13935 -235.83734 -235.83734 -18.156553 58.281835 -43.914679 -68.836815 -235.83734 0 14000 -235.83749 -235.83749 -0.18395638 -1.9595274 3.5080993 -2.100441 -235.83749 0 14100 -235.83749 -235.83749 0.33029755 0.11322847 0.28327427 0.59438992 -235.83749 0 14200 -235.83749 -235.83749 -0.015068336 0.1202101 -0.19437005 0.028954946 -235.83749 0 14300 -235.83749 -235.83749 0.058414851 0.070718128 0.015283032 0.089243394 -235.83749 0 14400 -235.83749 -235.83749 0.004007063 0.0028542553 0.0040135036 0.0051534302 -235.83749 0 14408 -235.83749 -235.83749 -0.00017957075 -0.0015795816 0.00022325924 0.00081761008 -235.83749 0 Loop time of 1.81479 on 1 procs for 473 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.837342991 -235.837488158 -235.837488158 Force two-norm initial, final = 0.221569 6.90465e-06 Force max component initial, final = 0.149902 3.4393e-06 Final line search alpha, max atom move = 1 3.4393e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6388 | 1.6388 | 1.6388 | 0.0 | 90.30 Neigh | 0.035109 | 0.035109 | 0.035109 | 0.0 | 1.93 Comm | 0.0388 | 0.0388 | 0.0388 | 0.0 | 2.14 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.05 Other | | 0.1008 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 14408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14408 -235.86666 -235.86666 -30.440212 98.606825 -76.247864 -113.6796 -235.86666 0 14500 -235.86704 -235.86704 1.7262444 1.8824458 2.8102164 0.48607108 -235.86704 0 14600 -235.86705 -235.86705 -0.00062480409 0.23307014 -0.83318519 0.59824064 -235.86705 0 14700 -235.86705 -235.86705 0.12412639 0.11066759 -0.15278123 0.41449279 -235.86705 0 14800 -235.86705 -235.86705 0.22229039 0.22599457 -0.031861343 0.47273794 -235.86705 0 14900 -235.86705 -235.86705 -0.0022694574 -0.0025045159 -0.0034807842 -0.00082307206 -235.86705 0 15000 -235.86705 -235.86705 -0.0011368245 -0.00055167508 -0.0011733628 -0.0016854355 -235.86705 0 15100 -235.86705 -235.86705 -2.4371807e-05 -3.0935594e-05 -3.3750871e-05 -8.4289543e-06 -235.86705 0 15200 -235.86705 -235.86705 1.2975188e-10 -6.9278558e-08 -6.9635577e-08 1.3930339e-07 -235.86705 0 15210 -235.86705 -235.86705 -1.8531537e-09 6.9005863e-09 1.9328407e-09 -1.4392888e-08 -235.86705 0 Loop time of 4.00306 on 1 procs for 802 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 = -235.866659934 -235.867047723 -235.867047723 Force two-norm initial, final = 0.372215 4.91665e-11 Force max component initial, final = 0.247541 3.13426e-11 Final line search alpha, max atom move = 1 3.13426e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5533 | 3.5533 | 3.5533 | 0.0 | 88.76 Neigh | 0.10411 | 0.10411 | 0.10411 | 0.0 | 2.60 Comm | 0.086289 | 0.086289 | 0.086289 | 0.0 | 2.16 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.01 Modify | 0.0017366 | 0.0017366 | 0.0017366 | 0.0 | 0.04 Other | | 0.2572 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 15210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15210 -235.90484 -235.90484 -38.351976 135.9424 -105.49678 -145.50154 -235.90484 0 15300 -235.90548 -235.90548 0.036603037 -4.6835008 0.30695122 4.4863587 -235.90548 0 15400 -235.9055 -235.9055 -0.67715276 -0.97199755 0.4049272 -1.4643879 -235.9055 0 15500 -235.9055 -235.9055 0.1205366 0.017922871 0.21294999 0.13073695 -235.9055 0 15600 -235.9055 -235.9055 -0.095548717 -0.2002504 -0.085903279 -0.00049247463 -235.9055 0 15700 -235.9055 -235.9055 -0.024578818 -0.0075031066 -0.017986275 -0.048247073 -235.9055 0 15800 -235.9055 -235.9055 0.0053790156 0.0046574374 0.0058664226 0.0056131868 -235.9055 0 15900 -235.9055 -235.9055 -0.019299299 -0.018228133 -0.01380691 -0.025862854 -235.9055 0 16000 -235.9055 -235.9055 1.5107023e-05 9.220185e-05 -8.0459689e-05 3.3578909e-05 -235.9055 0 16100 -235.9055 -235.9055 -5.429809e-07 -2.4801117e-07 -4.2708168e-07 -9.5384984e-07 -235.9055 0 16152 -235.9055 -235.9055 -9.8192271e-09 -1.0699034e-08 6.092398e-09 -2.4851045e-08 -235.9055 0 Loop time of 7.62113 on 1 procs for 942 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 = -235.904842079 -235.905495999 -235.905495999 Force two-norm initial, final = 0.496712 6.19918e-11 Force max component initial, final = 0.316811 5.41137e-11 Final line search alpha, max atom move = 1 5.41137e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9124 | 6.9124 | 6.9124 | 0.0 | 90.70 Neigh | 0.1973 | 0.1973 | 0.1973 | 0.0 | 2.59 Comm | 0.13914 | 0.13914 | 0.13914 | 0.0 | 1.83 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.01 Modify | 0.0023127 | 0.0023127 | 0.0023127 | 0.0 | 0.03 Other | | 0.3696 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16152 -235.94781 -235.94781 -43.182736 166.49825 -133.81192 -162.23453 -235.94781 0 16200 -235.9486 -235.9486 14.050069 0.081936669 29.681985 12.386284 -235.9486 0 16300 -235.94865 -235.94865 0.34639066 0.55257118 -2.2358897 2.7224905 -235.94865 0 16400 -235.94865 -235.94865 0.00033873135 -0.061404889 -0.1259396 0.18836068 -235.94865 0 16500 -235.94865 -235.94865 0.0087856969 0.034293732 0.028415915 -0.036352556 -235.94865 0 16600 -235.94865 -235.94865 0.047927018 0.079109426 0.069344092 -0.0046724637 -235.94865 0 16700 -235.94865 -235.94865 -0.0073413435 0.021520842 -0.014658288 -0.028886585 -235.94865 0 16800 -235.94865 -235.94865 0.00046095098 -0.0018300647 -0.0035437225 0.0067566402 -235.94865 0 16900 -235.94865 -235.94865 -0.0021817626 -0.0032103294 -0.002880701 -0.00045425738 -235.94865 0 16945 -235.94865 -235.94865 1.2470737e-07 -5.1545859e-07 -2.4975462e-07 1.1393353e-06 -235.94865 0 Loop time of 16.7492 on 1 procs for 793 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 = -235.94781358 -235.948653222 -235.948653222 Force two-norm initial, final = 0.590343 1.12132e-08 Force max component initial, final = 0.362494 2.48072e-09 Final line search alpha, max atom move = 1 2.48072e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.653 | 14.653 | 14.653 | 0.0 | 87.48 Neigh | 0.71867 | 0.71867 | 0.71867 | 0.0 | 4.29 Comm | 0.41111 | 0.41111 | 0.41111 | 0.0 | 2.45 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.018838 | 0.018838 | 0.018838 | 0.0 | 0.11 Other | | 0.9476 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 16945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16945 -235.98998 -235.98998 -41.513847 190.76653 -158.28673 -157.02134 -235.98998 0 17000 -235.99079 -235.99079 -2.3362475 1.4280654 -7.6569862 -0.77982171 -235.99079 0 17100 -235.99082 -235.99082 -0.20326391 1.2148043 -2.9053678 1.0807717 -235.99082 0 17200 -235.99082 -235.99082 -0.001209057 -0.09929922 0.072291133 0.023380916 -235.99082 0 17300 -235.99082 -235.99082 0.037685219 0.062562735 0.078775168 -0.028282248 -235.99082 0 17400 -235.99082 -235.99082 0.060822942 0.06742048 0.043650996 0.071397351 -235.99082 0 17500 -235.99082 -235.99082 0.03728855 0.031549478 0.026904823 0.053411349 -235.99082 0 17600 -235.99082 -235.99082 0.019462093 0.019482608 0.00051029949 0.038393371 -235.99082 0 17700 -235.99082 -235.99082 0.0024092899 -0.0025483698 0.0061028735 0.0036733659 -235.99082 0 17800 -235.99082 -235.99082 1.0386719e-05 9.044552e-06 1.3933055e-05 8.1825487e-06 -235.99082 0 17900 -235.99082 -235.99082 -1.9344285e-09 -1.0661161e-08 -4.9283419e-09 9.7862175e-09 -235.99082 0 18000 -235.99082 -235.99082 -1.7093611e-08 -1.6357374e-08 -2.0395228e-08 -1.452823e-08 -235.99082 0 18065 -235.99082 -235.99082 2.0602282e-09 4.0440892e-09 1.8718252e-09 2.6477023e-10 -235.99082 0 Loop time of 23.05 on 1 procs for 1120 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 = -235.989980931 -235.990818824 -235.990818824 Force two-norm initial, final = 0.64433 9.94125e-12 Force max component initial, final = 0.415286 8.79992e-12 Final line search alpha, max atom move = 1 8.79992e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.624 | 20.624 | 20.624 | 0.0 | 89.47 Neigh | 0.59837 | 0.59837 | 0.59837 | 0.0 | 2.60 Comm | 0.52413 | 0.52413 | 0.52413 | 0.0 | 2.27 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.019772 | 0.019772 | 0.019772 | 0.0 | 0.09 Other | | 1.283 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 18065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18065 -236.02429 -236.02429 -33.567239 204.00876 -177.58236 -127.12812 -236.02429 0 18100 -236.02488 -236.02488 -14.189809 -39.219941 -9.3328982 5.9834131 -236.02488 0 18200 -236.02491 -236.02491 -0.13236237 0.3549202 -0.25581606 -0.49619126 -236.02491 0 18300 -236.02491 -236.02491 0.080846993 0.2559252 0.36864983 -0.38203406 -236.02491 0 18400 -236.02491 -236.02491 -0.27409441 -0.50865605 0.12544067 -0.43906784 -236.02491 0 18500 -236.02491 -236.02491 -0.042877707 -0.029136275 -0.070345482 -0.029151362 -236.02491 0 18577 -236.02491 -236.02491 -8.6055231e-05 -0.00098025592 0.00084936617 -0.00012727594 -236.02491 0 Loop time of 10.6928 on 1 procs for 512 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 = -236.024286934 -236.024909303 -236.024909303 Force two-norm initial, final = 0.654143 5.71623e-06 Force max component initial, final = 0.444069 2.13278e-06 Final line search alpha, max atom move = 1 2.13278e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3379 | 9.3379 | 9.3379 | 0.0 | 87.33 Neigh | 0.30021 | 0.30021 | 0.30021 | 0.0 | 2.81 Comm | 0.35743 | 0.35743 | 0.35743 | 0.0 | 3.34 Output | 0.016651 | 0.016651 | 0.016651 | 0.0 | 0.16 Modify | 0.017831 | 0.017831 | 0.017831 | 0.0 | 0.17 Other | | 0.6627 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18577 -236.04274 -236.04274 -16.773156 205.2009 -190.01227 -65.508092 -236.04274 0 18600 -236.04302 -236.04302 -6.605053 -9.4240937 2.2745995 -12.665665 -236.04302 0 18700 -236.04304 -236.04304 0.42343968 0.9127017 -0.37784363 0.73546096 -236.04304 0 18800 -236.04304 -236.04304 0.66896586 1.3060649 0.0443076 0.65652513 -236.04304 0 18900 -236.04304 -236.04304 0.57324011 0.32227761 0.33009869 1.067344 -236.04304 0 19000 -236.04304 -236.04304 0.0526235 0.049959423 0.082908301 0.025002778 -236.04304 0 19100 -236.04304 -236.04304 0.0016294164 0.0091041905 -0.0010497334 -0.003166208 -236.04304 0 19200 -236.04304 -236.04304 -4.1178155e-06 -0.0028363911 -0.0010273519 0.0038513896 -236.04304 0 19300 -236.04304 -236.04304 -0.0003319672 -2.7600616e-05 -4.8961483e-05 -0.0009193395 -236.04304 0 19390 -236.04304 -236.04304 -5.6172962e-09 -2.1022754e-08 -2.4116199e-08 2.8287064e-08 -236.04304 0 Loop time of 16.559 on 1 procs for 813 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 = -236.042740725 -236.043039417 -236.043039417 Force two-norm initial, final = 0.626331 2.22333e-10 Force max component initial, final = 0.446627 6.15701e-11 Final line search alpha, max atom move = 1 6.15701e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 90.61 Neigh | 0.25011 | 0.25011 | 0.25011 | 0.0 | 1.51 Comm | 0.37242 | 0.37242 | 0.37242 | 0.0 | 2.25 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0023572 | 0.0023572 | 0.0023572 | 0.0 | 0.01 Other | | 0.9304 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19390 -236.03742 -236.03742 5.5706736 189.56776 -194.16253 21.306791 -236.03742 0 19400 -236.0376 -236.0376 -18.885163 -11.572557 -20.254215 -24.828717 -236.0376 0 19500 -236.03761 -236.03761 0.69988317 1.5916788 1.5318648 -1.0238941 -236.03761 0 19600 -236.03761 -236.03761 -0.18771482 0.01095482 -0.078422669 -0.4956766 -236.03761 0 19700 -236.03761 -236.03761 -0.11344763 -0.25784485 0.059582826 -0.14208087 -236.03761 0 19800 -236.03761 -236.03761 0.014560192 0.068978324 0.074943216 -0.10024097 -236.03761 0 19900 -236.03761 -236.03761 -0.095377724 0.008300309 -0.095769802 -0.19866368 -236.03761 0 20000 -236.03761 -236.03761 -0.008280809 0.023460179 -0.055308533 0.0070059275 -236.03761 0 20100 -236.03761 -236.03761 -0.040226273 -0.051998948 -0.11991233 0.051232456 -236.03761 0 20200 -236.03761 -236.03761 -0.00056819298 -0.0018238579 -0.0015207148 0.0016399937 -236.03761 0 20300 -236.03761 -236.03761 8.3984714e-06 -3.1781576e-05 -6.3351134e-06 6.3312104e-05 -236.03761 0 20400 -236.03761 -236.03761 1.3554021e-06 3.4012373e-06 2.1547004e-06 -1.4897312e-06 -236.03761 0 20500 -236.03761 -236.03761 1.4423393e-08 3.8262525e-08 1.1945592e-08 -6.937939e-09 -236.03761 0 20600 -236.03761 -236.03761 -1.3782556e-08 3.0174262e-08 -8.8971384e-08 1.7449455e-08 -236.03761 0 20670 -236.03761 -236.03761 -1.1061694e-09 1.9514595e-09 -1.0281807e-08 5.0118395e-09 -236.03761 0 Loop time of 26.0429 on 1 procs for 1280 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 = -236.037422579 -236.037609943 -236.037609943 Force two-norm initial, final = 0.592734 2.71556e-11 Force max component initial, final = 0.422584 2.23859e-11 Final line search alpha, max atom move = 1 2.23859e-11 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.925 | 23.925 | 23.925 | 0.0 | 91.87 Neigh | 0.20489 | 0.20489 | 0.20489 | 0.0 | 0.79 Comm | 0.50222 | 0.50222 | 0.50222 | 0.0 | 1.93 Output | 0.016964 | 0.016964 | 0.016964 | 0.0 | 0.07 Modify | 0.036213 | 0.036213 | 0.036213 | 0.0 | 0.14 Other | | 1.358 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 20670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20670 -236.00245 -236.00245 34.983437 159.75823 -188.99665 134.18873 -236.00245 0 20700 -236.00306 -236.00306 0.20465894 4.5456784 -3.4741006 -0.45760099 -236.00306 0 20800 -236.00311 -236.00311 -3.0421023 -1.2730344 -3.2055409 -4.6477316 -236.00311 0 20900 -236.00311 -236.00311 0.59723479 1.1893313 0.69076556 -0.0883925 -236.00311 0 21000 -236.00312 -236.00312 -1.130227 -1.0127099 -1.5264241 -0.85154689 -236.00312 0 21100 -236.00312 -236.00312 0.017603202 -0.32933564 0.14904975 0.2330955 -236.00312 0 21200 -236.00312 -236.00312 -0.026662917 -0.010330509 -0.036922778 -0.032735463 -236.00312 0 21226 -236.00312 -236.00312 0.0075963414 0.0083373921 0.0054085939 0.0090430382 -236.00312 0 Loop time of 11.9157 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 = -236.002454389 -236.003115467 -236.003115467 Force two-norm initial, final = 0.61721 3.79784e-05 Force max component initial, final = 0.41134 1.96802e-05 Final line search alpha, max atom move = 1 1.96802e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 87.63 Neigh | 0.64298 | 0.64298 | 0.64298 | 0.0 | 5.40 Comm | 0.23435 | 0.23435 | 0.23435 | 0.0 | 1.97 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.02 Other | | 0.5945 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21226 -235.93567 -235.93567 67.126921 116.87872 -174.54126 259.0433 -235.93567 0 21300 -235.93757 -235.93757 6.5596765 5.4121586 -0.94083612 15.207707 -235.93757 0 21400 -235.93766 -235.93766 -0.47584067 -0.68279919 0.47666034 -1.2213832 -235.93766 0 21500 -235.93766 -235.93766 -0.10891023 -0.33044031 0.51293649 -0.50922687 -235.93766 0 21600 -235.93766 -235.93766 1.0605446 1.9392109 0.89409984 0.34832306 -235.93766 0 21700 -235.93766 -235.93766 -0.044665993 -0.038708529 0.068524293 -0.16381374 -235.93766 0 21800 -235.93766 -235.93766 -0.084358047 -0.11106546 -0.046465969 -0.095542715 -235.93766 0 21900 -235.93766 -235.93766 -0.077070548 -0.130349 -0.048294325 -0.052568315 -235.93766 0 22000 -235.93766 -235.93766 0.00032016268 0.00054365685 0.00045187778 -3.5046604e-05 -235.93766 0 22027 -235.93766 -235.93766 -0.00014560701 0.00068915192 -0.0011671782 4.1205237e-05 -235.93766 0 Loop time of 16.9566 on 1 procs for 801 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 = -235.935670759 -235.937660428 -235.937660428 Force two-norm initial, final = 0.739392 2.96665e-06 Force max component initial, final = 0.563838 2.54162e-06 Final line search alpha, max atom move = 1 2.54162e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.807 | 14.807 | 14.807 | 0.0 | 87.32 Neigh | 0.7696 | 0.7696 | 0.7696 | 0.0 | 4.54 Comm | 0.38032 | 0.38032 | 0.38032 | 0.0 | 2.24 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.018656 | 0.018656 | 0.018656 | 0.0 | 0.11 Other | | 0.9805 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 22027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22027 -235.8396 -235.8396 96.993352 64.59055 -154.30201 380.69152 -235.8396 0 22100 -235.84353 -235.84353 -2.2947376 1.3651799 -0.67581806 -7.5735745 -235.84353 0 22200 -235.84361 -235.84361 -4.3924864 -5.6666239 -4.2553634 -3.2554719 -235.84361 0 22300 -235.84361 -235.84361 0.14950037 -0.032319278 -0.50046578 0.98128616 -235.84361 0 22400 -235.84361 -235.84361 0.89062408 0.31028312 1.3397013 1.0218878 -235.84361 0 22500 -235.84361 -235.84361 0.31099831 0.3065348 -0.12128892 0.74774905 -235.84361 0 22600 -235.84361 -235.84361 0.19431447 0.27368221 0.069655394 0.23960579 -235.84361 0 22700 -235.84361 -235.84361 -0.00016731709 -0.00013550243 -0.0001872227 -0.00017922614 -235.84361 0 22800 -235.84361 -235.84361 -1.4136772e-07 -1.3573457e-07 -1.5124223e-07 -1.3712637e-07 -235.84361 0 22877 -235.84361 -235.84361 3.1290031e-09 4.2735901e-09 2.0360342e-09 3.0773848e-09 -235.84361 0 Loop time of 17.8423 on 1 procs for 850 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 = -235.839601589 -235.843610923 -235.843610923 Force two-norm initial, final = 0.92799 1.99077e-11 Force max component initial, final = 0.828748 9.30528e-12 Final line search alpha, max atom move = 1 9.30528e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.665 | 15.665 | 15.665 | 0.0 | 87.80 Neigh | 0.79909 | 0.79909 | 0.79909 | 0.0 | 4.48 Comm | 0.41411 | 0.41411 | 0.41411 | 0.0 | 2.32 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0023844 | 0.0023844 | 0.0023844 | 0.0 | 0.01 Other | | 0.9616 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 22877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22877 -235.72076 -235.72076 122.79786 11.927865 -129.69967 486.1654 -235.72076 0 22900 -235.7262 -235.7262 5.7501136 5.2509153 2.1141443 9.8852812 -235.7262 0 23000 -235.72697 -235.72697 4.1253409 2.839461 4.0371999 5.4993618 -235.72697 0 23100 -235.72698 -235.72698 -0.42619166 -0.89449763 -0.13527874 -0.24879861 -235.72698 0 23200 -235.72698 -235.72698 0.62679547 0.43278033 -0.22511203 1.6727181 -235.72698 0 23300 -235.72698 -235.72698 -0.11836656 -0.23762109 -0.28946837 0.17198979 -235.72698 0 23400 -235.72698 -235.72698 0.091282589 0.047503653 0.10885707 0.11748705 -235.72698 0 23500 -235.72698 -235.72698 0.040569372 0.14401992 0.041234328 -0.063546127 -235.72698 0 23600 -235.72698 -235.72698 0.044739488 0.088982026 -0.011753422 0.05698986 -235.72698 0 23700 -235.72698 -235.72698 0.016577891 0.037916362 0.0079568825 0.0038604274 -235.72698 0 23800 -235.72698 -235.72698 0.012750772 0.024744363 6.3067062e-05 0.013444887 -235.72698 0 23900 -235.72698 -235.72698 0.0049638037 0.0052609541 0.0027653381 0.0068651187 -235.72698 0 24000 -235.72698 -235.72698 0.0046096932 0.0049654983 0.004685329 0.0041782525 -235.72698 0 24100 -235.72698 -235.72698 7.1907005e-06 9.2868061e-06 1.0296603e-05 1.9886922e-06 -235.72698 0 24200 -235.72698 -235.72698 -6.0302874e-10 -3.1478327e-09 7.76997e-09 -6.4312235e-09 -235.72698 0 24266 -235.72698 -235.72698 9.305871e-10 -1.4844185e-09 1.5114878e-09 2.764692e-09 -235.72698 0 Loop time of 28.5381 on 1 procs for 1389 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 = -235.720761 -235.726976935 -235.726976935 Force two-norm initial, final = 1.12575 1.00885e-11 Force max component initial, final = 1.0586 6.01872e-12 Final line search alpha, max atom move = 1 6.01872e-12 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.635 | 25.635 | 25.635 | 0.0 | 89.83 Neigh | 0.66711 | 0.66711 | 0.66711 | 0.0 | 2.34 Comm | 0.61673 | 0.61673 | 0.61673 | 0.0 | 2.16 Output | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.00 Modify | 0.020315 | 0.020315 | 0.020315 | 0.0 | 0.07 Other | | 1.599 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 24266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24266 -235.58784 -235.58784 138.81186 -36.324526 -105.22227 557.98239 -235.58784 0 24300 -235.59499 -235.59499 -90.701624 -55.471094 -162.78012 -53.853664 -235.59499 0 24400 -235.59577 -235.59577 1.4354247 5.1859107 1.4150773 -2.2947139 -235.59577 0 24500 -235.59578 -235.59578 -1.0706666 0.24342363 -2.8958906 -0.55953279 -235.59578 0 24600 -235.59579 -235.59579 0.29095966 0.58842591 -0.24878718 0.53324026 -235.59579 0 24700 -235.59579 -235.59579 0.0043794125 0.3691623 0.054091591 -0.41011565 -235.59579 0 24800 -235.59579 -235.59579 -0.027175037 -0.080780791 -0.029875335 0.029131015 -235.59579 0 24900 -235.59579 -235.59579 0.02439198 0.064416462 0.0064154695 0.0023440076 -235.59579 0 25000 -235.59579 -235.59579 8.0326069e-05 0.0016249473 -0.00063831832 -0.00074565078 -235.59579 0 25100 -235.59579 -235.59579 2.141039e-05 0.00024777227 0.00030950612 -0.00049304722 -235.59579 0 25107 -235.59579 -235.59579 -1.3882922e-06 -6.1616069e-06 1.1588637e-06 8.3786666e-07 -235.59579 0 Loop time of 17.906 on 1 procs for 841 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 = -235.587835877 -235.595791082 -235.595791082 Force two-norm initial, final = 1.27362 1.33748e-07 Force max component initial, final = 1.21535 2.58742e-08 Final line search alpha, max atom move = 1 2.58742e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.458 | 15.458 | 15.458 | 0.0 | 86.33 Neigh | 1.0767 | 1.0767 | 1.0767 | 0.0 | 6.01 Comm | 0.47483 | 0.47483 | 0.47483 | 0.0 | 2.65 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.01 Other | | 0.8942 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25107 -235.44944 -235.44944 149.40073 -73.553262 -81.718918 603.47436 -235.44944 0 25200 -235.45823 -235.45823 -4.9902928 -18.369232 14.537173 -11.13882 -235.45823 0 25300 -235.4583 -235.4583 0.22286573 1.0981686 -1.4603288 1.0307574 -235.4583 0 25400 -235.45831 -235.45831 0.27737926 0.94445797 -0.66929477 0.55697459 -235.45831 0 25500 -235.45831 -235.45831 0.28275385 0.41520782 0.27137954 0.1616742 -235.45831 0 25600 -235.45831 -235.45831 0.035348652 0.027065711 0.15977456 -0.080794311 -235.45831 0 25700 -235.45831 -235.45831 -0.029576465 -0.021980074 -0.030831751 -0.035917571 -235.45831 0 25800 -235.45831 -235.45831 -0.0027914753 -0.010412354 -0.0025378675 0.0045757961 -235.45831 0 25900 -235.45831 -235.45831 -4.433369e-06 -0.00010584996 0.00018948194 -9.6932087e-05 -235.45831 0 26000 -235.45831 -235.45831 -1.3566728e-08 -3.6966894e-08 -1.5591665e-08 1.1858375e-08 -235.45831 0 26005 -235.45831 -235.45831 -1.3460302e-08 1.459942e-07 -3.5950792e-08 -1.5042431e-07 -235.45831 0 Loop time of 18.9504 on 1 procs for 898 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 = -235.449442226 -235.458307435 -235.458307435 Force two-norm initial, final = 1.37241 5.16568e-10 Force max component initial, final = 1.31491 3.27696e-10 Final line search alpha, max atom move = 1 3.27696e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 88.25 Neigh | 0.82983 | 0.82983 | 0.82983 | 0.0 | 4.38 Comm | 0.414 | 0.414 | 0.414 | 0.0 | 2.18 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.01 Other | | 0.9791 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 124 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 : 26005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26005 -235.31297 -235.31297 150.01999 -100.06215 -62.584873 612.707 -235.31297 0 26100 -235.32162 -235.32162 -11.278774 -45.374457 6.3273648 5.2107702 -235.32162 0 26200 -235.32183 -235.32183 -0.68852484 -0.94931235 -1.2348439 0.11858169 -235.32183 0 26300 -235.32183 -235.32183 1.0773443 1.387472 0.92221054 0.92235026 -235.32183 0 26400 -235.32183 -235.32183 -0.0045795162 0.051158539 0.0053387216 -0.070235809 -235.32183 0 26500 -235.32183 -235.32183 0.051866794 0.0070786373 0.081448513 0.067073231 -235.32183 0 26566 -235.32183 -235.32183 -0.0084554541 -0.0041181992 -0.01119453 -0.010053633 -235.32183 0 Loop time of 12.1582 on 1 procs for 561 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 = -235.312968214 -235.321832346 -235.321832346 Force two-norm initial, final = 1.3955 3.40961e-05 Force max component initial, final = 1.33556 2.44109e-05 Final line search alpha, max atom move = 1 2.44109e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 84.45 Neigh | 0.79868 | 0.79868 | 0.79868 | 0.0 | 6.57 Comm | 0.39089 | 0.39089 | 0.39089 | 0.0 | 3.22 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.017927 | 0.017927 | 0.017927 | 0.0 | 0.15 Other | | 0.6829 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26566 -235.184 -235.184 144.33097 -114.03284 -46.684975 593.71071 -235.184 0 26600 -235.19136 -235.19136 -49.389678 -149.55209 9.5229919 -8.1399371 -235.19136 0 26700 -235.1921 -235.1921 -5.2045688 -13.18041 6.2656392 -8.6989356 -235.1921 0 26800 -235.19212 -235.19212 0.23865446 0.53658848 0.30506702 -0.12569213 -235.19212 0 26900 -235.19212 -235.19212 0.33057503 0.09552366 -0.48682383 1.3830253 -235.19212 0 27000 -235.19212 -235.19212 -0.093709888 0.10759941 -0.71316897 0.3244399 -235.19212 0 27100 -235.19212 -235.19212 -0.056891138 -0.086663226 -0.33684732 0.25283713 -235.19212 0 27200 -235.19212 -235.19212 -0.12184107 -0.20058021 -0.089130869 -0.075812133 -235.19212 0 27300 -235.19212 -235.19212 0.0033655524 -0.055703234 0.076025637 -0.010225745 -235.19212 0 27400 -235.19212 -235.19212 -0.020963877 -0.02733128 -0.014860365 -0.020699987 -235.19212 0 27500 -235.19212 -235.19212 -0.0027954023 -0.0032624135 -0.0025111202 -0.0026126731 -235.19212 0 27600 -235.19212 -235.19212 -0.00024501618 4.3581929e-05 -0.00042784397 -0.0003507865 -235.19212 0 27700 -235.19212 -235.19212 0.00018092667 -3.8398359e-05 8.5099892e-05 0.00049607849 -235.19212 0 27800 -235.19212 -235.19212 9.7095788e-06 5.4060043e-06 1.0338385e-05 1.3384347e-05 -235.19212 0 27900 -235.19212 -235.19212 1.2074935e-07 1.9292506e-07 8.4077521e-08 8.5245452e-08 -235.19212 0 28000 -235.19212 -235.19212 3.9566504e-09 8.6789219e-09 5.161738e-09 -1.9707088e-09 -235.19212 0 28028 -235.19212 -235.19212 1.9212196e-09 6.3745964e-10 -1.9933581e-09 7.1195571e-09 -235.19212 0 Loop time of 29.7814 on 1 procs for 1462 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.183999341 -235.192121627 -235.192121627 Force two-norm initial, final = 1.3556 2.32129e-11 Force max component initial, final = 1.2947 1.55234e-11 Final line search alpha, max atom move = 1 1.55234e-11 Iterations, force evaluations = 1462 2923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.395 | 26.395 | 26.395 | 0.0 | 88.63 Neigh | 1.0135 | 1.0135 | 1.0135 | 0.0 | 3.40 Comm | 0.66651 | 0.66651 | 0.66651 | 0.0 | 2.24 Output | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.00 Modify | 0.036821 | 0.036821 | 0.036821 | 0.0 | 0.12 Other | | 1.669 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 139 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 : 28028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28028 -235.06648 -235.06648 133.88953 -118.06452 -32.87775 552.61087 -235.06648 0 28100 -235.07326 -235.07326 0.39997772 -0.53444952 -4.2353491 5.9697318 -235.07326 0 28200 -235.07337 -235.07337 -0.074803216 -1.5080246 -0.73447567 2.0180907 -235.07337 0 28300 -235.07339 -235.07339 0.075836215 0.11072402 0.22920745 -0.11242282 -235.07339 0 28400 -235.07339 -235.07339 0.013184695 -0.063939377 0.056302806 0.047190656 -235.07339 0 28500 -235.07339 -235.07339 0.023436137 -0.033274065 0.048825793 0.054756683 -235.07339 0 28600 -235.07339 -235.07339 -0.012613457 -0.02489458 0.007604478 -0.020550268 -235.07339 0 28700 -235.07339 -235.07339 0.0379822 0.0020197617 0.057124664 0.054802173 -235.07339 0 28800 -235.07339 -235.07339 0.00057666109 0.00077643022 0.00055986601 0.00039368704 -235.07339 0 28900 -235.07339 -235.07339 -6.1928954e-08 -1.1180989e-07 -2.129484e-08 -5.2682128e-08 -235.07339 0 28980 -235.07339 -235.07339 1.6374372e-11 6.6979419e-10 1.3319351e-08 -1.3940022e-08 -235.07339 0 Loop time of 20.254 on 1 procs for 952 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 = -235.066480626 -235.073387155 -235.073387155 Force two-norm initial, final = 1.26502 4.52637e-11 Force max component initial, final = 1.20557 3.04083e-11 Final line search alpha, max atom move = 1 3.04083e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 86.56 Neigh | 1.168 | 1.168 | 1.168 | 0.0 | 5.77 Comm | 0.38825 | 0.38825 | 0.38825 | 0.0 | 1.92 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.018873 | 0.018873 | 0.018873 | 0.0 | 0.09 Other | | 1.147 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 152 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 : 28980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28980 -234.96304 -234.96304 120.10732 -112.92562 -24.104425 497.352 -234.96304 0 29000 -234.96778 -234.96778 -25.075246 -18.404197 1.2017623 -58.023302 -234.96778 0 29100 -234.9685 -234.9685 -0.79344895 -1.138433 1.2638408 -2.5057546 -234.9685 0 29200 -234.96852 -234.96852 0.32803323 2.2590354 -0.79641848 -0.47851723 -234.96852 0 29300 -234.96852 -234.96852 0.48077161 -0.4185837 0.47365433 1.3872442 -234.96852 0 29400 -234.96852 -234.96852 0.0050200932 -0.0057759731 -0.0009296847 0.021765938 -234.96852 0 29500 -234.96852 -234.96852 0.046076764 0.044381236 0.033489865 0.06035919 -234.96852 0 29600 -234.96852 -234.96852 0.0075615517 0.0035869631 0.0076260805 0.011471611 -234.96852 0 29610 -234.96852 -234.96852 0.00070180354 0.00097048235 0.0014192152 -0.00028428688 -234.96852 0 Loop time of 13.6586 on 1 procs for 630 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 = -234.963038853 -234.968516628 -234.968516628 Force two-norm initial, final = 1.14055 4.23717e-06 Force max component initial, final = 1.08546 3.09832e-06 Final line search alpha, max atom move = 1 3.09832e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.73 | 11.73 | 11.73 | 0.0 | 85.88 Neigh | 0.96386 | 0.96386 | 0.96386 | 0.0 | 7.06 Comm | 0.24599 | 0.24599 | 0.24599 | 0.0 | 1.80 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 0.01 Other | | 0.7165 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29610 -234.87525 -234.87525 102.48678 -102.0084 -17.306273 426.77501 -234.87525 0 29700 -234.87913 -234.87913 1.8975618 -3.479349 -7.8277243 16.999759 -234.87913 0 29800 -234.87926 -234.87926 -0.18008699 0.45734558 -0.56300783 -0.43459871 -234.87926 0 29900 -234.87927 -234.87927 -0.45457421 -0.60498308 -0.46249357 -0.296246 -234.87927 0 30000 -234.87927 -234.87927 -0.34183394 -0.1313772 -0.44711178 -0.44701284 -234.87927 0 30100 -234.87927 -234.87927 0.093670147 0.19920743 -0.18996597 0.27176898 -234.87927 0 30200 -234.87927 -234.87927 0.27421217 0.17980645 0.29958604 0.34324401 -234.87927 0 30300 -234.87927 -234.87927 -0.0018452074 -8.8454547e-05 -0.032764702 0.027317534 -234.87927 0 30400 -234.87927 -234.87927 -6.054328e-06 0.0001007983 0.00012922927 -0.00024819055 -234.87927 0 30500 -234.87927 -234.87927 8.1485896e-07 7.3844965e-07 6.4889207e-07 1.0572352e-06 -234.87927 0 30600 -234.87927 -234.87927 9.8823841e-09 9.3864298e-08 1.0716277e-07 -1.7137992e-07 -234.87927 0 30700 -234.87927 -234.87927 4.6981983e-10 3.8167147e-10 6.8186911e-10 3.459189e-10 -234.87927 0 30765 -234.87927 -234.87927 -5.8186482e-10 -5.3749193e-10 -9.1642048e-11 -1.1164605e-09 -234.87927 0 Loop time of 24.0551 on 1 procs for 1155 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 = -234.875251457 -234.879267678 -234.879267678 Force two-norm initial, final = 0.980826 4.44348e-12 Force max component initial, final = 0.931769 2.4374e-12 Final line search alpha, max atom move = 1 2.4374e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.339 | 21.339 | 21.339 | 0.0 | 88.71 Neigh | 0.87874 | 0.87874 | 0.87874 | 0.0 | 3.65 Comm | 0.48659 | 0.48659 | 0.48659 | 0.0 | 2.02 Output | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.09 Modify | 0.0034869 | 0.0034869 | 0.0034869 | 0.0 | 0.01 Other | | 1.326 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30765 -234.804 -234.804 82.237763 -87.890994 -12.328716 346.933 -234.804 0 30800 -234.80645 -234.80645 3.7502611 4.7494024 4.8840621 1.6173187 -234.80645 0 30900 -234.80666 -234.80666 3.1400146 3.2016774 4.5727571 1.6456092 -234.80666 0 31000 -234.80667 -234.80667 -0.16104429 -0.2094042 -0.19310273 -0.080625932 -234.80667 0 31100 -234.80667 -234.80667 -0.13334648 -0.082265302 -0.0049809211 -0.3127932 -234.80667 0 31200 -234.80667 -234.80667 0.0087757904 0.0069726284 0.0088830507 0.010471692 -234.80667 0 31300 -234.80667 -234.80667 0.0005320089 9.2563648e-05 0.00013159904 0.001371864 -234.80667 0 31400 -234.80667 -234.80667 2.4648055e-05 0.0003656486 -0.00031052879 1.8824348e-05 -234.80667 0 31475 -234.80667 -234.80667 -8.1496747e-09 7.5566784e-07 -9.8691199e-07 2.0679513e-07 -234.80667 0 Loop time of 14.9919 on 1 procs for 710 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 = -234.804001449 -234.806668338 -234.806668338 Force two-norm initial, final = 0.799916 7.60157e-09 Force max component initial, final = 0.757697 2.15586e-09 Final line search alpha, max atom move = 1 2.15586e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.032 | 13.032 | 13.032 | 0.0 | 86.93 Neigh | 0.74683 | 0.74683 | 0.74683 | 0.0 | 4.98 Comm | 0.31804 | 0.31804 | 0.31804 | 0.0 | 2.12 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.01 Other | | 0.8925 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 31475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31475 -234.74973 -234.74973 63.315445 -67.999784 -7.860484 265.8066 -234.74973 0 31500 -234.75114 -234.75114 -3.1096609 12.019599 23.580803 -44.929385 -234.75114 0 31600 -234.75129 -234.75129 0.16208842 0.26283006 0.019704844 0.20373035 -234.75129 0 31700 -234.75129 -234.75129 0.051113321 0.54007776 0.0031209262 -0.38985873 -234.75129 0 31800 -234.7513 -234.7513 -0.028301787 0.33352383 -0.05747208 -0.36095712 -234.7513 0 31900 -234.7513 -234.7513 -0.088960331 -0.10754974 -0.059401714 -0.099929534 -234.7513 0 32000 -234.7513 -234.7513 7.4195713e-06 0.0001895378 3.9886561e-05 -0.00020716565 -234.7513 0 32100 -234.7513 -234.7513 1.0330743e-05 1.6823948e-05 7.41113e-06 6.7571512e-06 -234.7513 0 32200 -234.7513 -234.7513 6.3634922e-08 -3.5120599e-07 9.0191375e-08 4.5191938e-07 -234.7513 0 32300 -234.7513 -234.7513 -2.5606232e-09 9.482141e-09 -1.1387726e-08 -5.7762848e-09 -234.7513 0 32315 -234.7513 -234.7513 4.5128815e-09 6.1199384e-09 1.5608954e-09 5.8578106e-09 -234.7513 0 Loop time of 17.4514 on 1 procs for 840 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 = -234.749727842 -234.751295552 -234.751295552 Force two-norm initial, final = 0.613094 5.79588e-11 Force max component initial, final = 0.580673 1.33732e-11 Final line search alpha, max atom move = 1 1.33732e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 88.53 Neigh | 0.56481 | 0.56481 | 0.56481 | 0.0 | 3.24 Comm | 0.35814 | 0.35814 | 0.35814 | 0.0 | 2.05 Output | 0.037082 | 0.037082 | 0.037082 | 0.0 | 0.21 Modify | 0.0025711 | 0.0025711 | 0.0025711 | 0.0 | 0.01 Other | | 1.04 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 32315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32315 -234.7127 -234.7127 43.038324 -47.736029 -4.7623267 181.61333 -234.7127 0 32400 -234.71343 -234.71343 -0.78427715 1.0211226 -2.1327861 -1.241168 -234.71343 0 32500 -234.71344 -234.71344 0.10473928 1.2669467 -0.11072953 -0.84199938 -234.71344 0 32600 -234.71345 -234.71345 -0.022724254 -0.034893297 0.031601303 -0.06488077 -234.71345 0 32700 -234.71345 -234.71345 0.017774466 -0.021635507 -0.065734725 0.14069363 -234.71345 0 32800 -234.71345 -234.71345 2.1010456e-05 -0.00011302271 0.00016554847 1.0505612e-05 -234.71345 0 32819 -234.71345 -234.71345 -1.7551932e-05 1.6967338e-05 -0.00015049488 8.087175e-05 -234.71345 0 Loop time of 10.527 on 1 procs for 504 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 = -234.71270406 -234.713445257 -234.713445257 Force two-norm initial, final = 0.419627 1.9278e-06 Force max component initial, final = 0.39683 4.85166e-07 Final line search alpha, max atom move = 1 4.85166e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1462 | 9.1462 | 9.1462 | 0.0 | 86.88 Neigh | 0.44093 | 0.44093 | 0.44093 | 0.0 | 4.19 Comm | 0.23096 | 0.23096 | 0.23096 | 0.0 | 2.19 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.01 Other | | 0.707 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 32819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32819 -234.69302 -234.69302 22.461395 -26.032096 -2.6732883 96.08957 -234.69302 0 32900 -234.69324 -234.69324 -0.20493418 -0.2505447 -0.45490052 0.090642679 -234.69324 0 33000 -234.69324 -234.69324 0.095711118 -0.20375033 0.39483867 0.096045013 -234.69324 0 33100 -234.69324 -234.69324 0.15892089 -0.1474958 0.92023126 -0.29597279 -234.69324 0 33200 -234.69324 -234.69324 -0.00071158454 0.0072088231 -0.003829855 -0.0055137217 -234.69324 0 33300 -234.69324 -234.69324 -0.00025569186 -0.00035158761 0.0003024244 -0.00071791238 -234.69324 0 33339 -234.69324 -234.69324 0.00011680226 -0.00026438698 0.0010901796 -0.00047538586 -234.69324 0 Loop time of 10.5498 on 1 procs for 520 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 = -234.693019686 -234.693239118 -234.693239118 Force two-norm initial, final = 0.222713 2.6768e-06 Force max component initial, final = 0.209989 2.38256e-06 Final line search alpha, max atom move = 1 2.38256e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5313 | 9.5313 | 9.5313 | 0.0 | 90.35 Neigh | 0.24423 | 0.24423 | 0.24423 | 0.0 | 2.31 Comm | 0.17564 | 0.17564 | 0.17564 | 0.0 | 1.66 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.01 Other | | 0.5968 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 33339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33339 -234.69069 -234.69069 3.4629552 -2.8377663 0.14318738 13.083444 -234.69069 0 33400 -234.69071 -234.69071 0.30988667 0.30444068 0.2977377 0.32748163 -234.69071 0 33500 -234.69071 -234.69071 0.2451007 0.34448837 0.35690438 0.033909363 -234.69071 0 33600 -234.69071 -234.69071 -0.23327383 -0.088840276 -0.47332081 -0.13766041 -234.69071 0 33700 -234.69071 -234.69071 -0.042434793 -0.022641019 0.054214386 -0.15887774 -234.69071 0 33800 -234.69071 -234.69071 -0.058519866 0.025513679 -0.085105988 -0.11596729 -234.69071 0 33900 -234.69071 -234.69071 1.5867851e-05 0.00089000136 -0.00097709312 0.00013469531 -234.69071 0 34000 -234.69071 -234.69071 0.0016444381 0.0029698468 0.00053854185 0.0014249257 -234.69071 0 34100 -234.69071 -234.69071 1.007169e-06 1.3389705e-05 1.3194934e-05 -2.3563132e-05 -234.69071 0 34200 -234.69071 -234.69071 9.5449675e-09 1.9035722e-08 1.6802736e-08 -7.2035555e-09 -234.69071 0 34262 -234.69071 -234.69071 -1.1459652e-08 -1.4320218e-08 -5.8363002e-09 -1.4222437e-08 -234.69071 0 Loop time of 18.4828 on 1 procs for 923 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 = -234.690693198 -234.690708828 -234.690708828 Force two-norm initial, final = 0.0318562 4.6154e-11 Force max component initial, final = 0.028594 3.12975e-11 Final line search alpha, max atom move = 1 3.12975e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.914 | 16.914 | 16.914 | 0.0 | 91.51 Neigh | 0.029803 | 0.029803 | 0.029803 | 0.0 | 0.16 Comm | 0.44168 | 0.44168 | 0.44168 | 0.0 | 2.39 Output | 0.016768 | 0.016768 | 0.016768 | 0.0 | 0.09 Modify | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 0.02 Other | | 1.076 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34262 -234.70574 -234.70574 -17.327094 18.032943 1.7643045 -71.778529 -234.70574 0 34300 -234.70586 -234.70586 -1.9698815 -1.2049169 -2.8742458 -1.8304817 -234.70586 0 34400 -234.70587 -234.70587 0.26616231 0.4867174 0.79600888 -0.48423937 -234.70587 0 34500 -234.70587 -234.70587 0.11700762 -0.029856359 0.11926018 0.26161904 -234.70587 0 34600 -234.70587 -234.70587 0.14242135 -0.17975907 0.072560013 0.53446309 -234.70587 0 34700 -234.70587 -234.70587 0.013697425 -0.056142689 0.039347909 0.057887054 -234.70587 0 34800 -234.70587 -234.70587 -0.0009150698 -0.00045351385 0.000642552 -0.0029342476 -234.70587 0 34804 -234.70587 -234.70587 5.9746005e-05 0.0006988794 0.0014940456 -0.002013687 -234.70587 0 Loop time of 10.9296 on 1 procs for 542 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 = -234.705736822 -234.705865565 -234.705865565 Force two-norm initial, final = 0.165673 8.56978e-06 Force max component initial, final = 0.156875 4.40101e-06 Final line search alpha, max atom move = 1 4.40101e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8669 | 9.8669 | 9.8669 | 0.0 | 90.28 Neigh | 0.18088 | 0.18088 | 0.18088 | 0.0 | 1.65 Comm | 0.26277 | 0.26277 | 0.26277 | 0.0 | 2.40 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.01 Other | | 0.6173 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34804 -234.73815 -234.73815 -35.473643 40.659849 4.564902 -151.64568 -234.73815 0 34900 -234.73869 -234.73869 -1.5629305 -5.0665254 -9.6024622 9.9801961 -234.73869 0 35000 -234.73869 -234.73869 0.27749049 0.12838716 0.07154584 0.63253846 -234.73869 0 35100 -234.73869 -234.73869 -0.050817253 -0.078349517 -0.22995986 0.15585761 -234.73869 0 35200 -234.73869 -234.73869 0.48454138 0.37505359 0.41691345 0.66165709 -234.73869 0 35300 -234.73869 -234.73869 0.047218998 0.029803433 0.08256739 0.02928617 -234.73869 0 35400 -234.73869 -234.73869 -0.013572865 -0.086127718 0.10336677 -0.057957646 -234.73869 0 35500 -234.73869 -234.73869 -0.0083339643 0.042453066 -0.011401144 -0.056053814 -234.73869 0 35600 -234.73869 -234.73869 -0.0017214615 -0.000270988 -0.0043884533 -0.00050494308 -234.73869 0 35625 -234.73869 -234.73869 0.0015787927 0.0027709816 0.00029571772 0.0016696788 -234.73869 0 Loop time of 16.7298 on 1 procs for 821 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 = -234.738146259 -234.738691859 -234.738691859 Force two-norm initial, final = 0.350984 7.18711e-06 Force max component initial, final = 0.331407 6.05472e-06 Final line search alpha, max atom move = 1 6.05472e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.071 | 15.071 | 15.071 | 0.0 | 90.09 Neigh | 0.33434 | 0.33434 | 0.33434 | 0.0 | 2.00 Comm | 0.36546 | 0.36546 | 0.36546 | 0.0 | 2.18 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.018743 | 0.018743 | 0.018743 | 0.0 | 0.11 Other | | 0.9396 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 35625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35625 -234.78783 -234.78783 -55.27277 59.024621 6.5778408 -231.42077 -234.78783 0 35700 -234.78907 -234.78907 -4.4026363 -10.094774 1.8782728 -4.9914081 -234.78907 0 35800 -234.78908 -234.78908 -0.45926864 -1.3178399 0.37507417 -0.4350402 -234.78908 0 35900 -234.78909 -234.78909 -0.28746891 -0.27371443 -0.50347877 -0.085213525 -234.78909 0 36000 -234.78909 -234.78909 -0.037054392 -0.04316963 -0.038235686 -0.029757861 -234.78909 0 36100 -234.78909 -234.78909 -0.0020330252 -0.0018535383 -0.00054182664 -0.0037037105 -234.78909 0 36200 -234.78909 -234.78909 -0.0033732695 -0.0042575236 -0.0075721536 0.0017098688 -234.78909 0 36300 -234.78909 -234.78909 0.00076876416 0.00065267608 0.0009335477 0.00072006871 -234.78909 0 36400 -234.78909 -234.78909 -4.0061444e-06 -2.7238227e-05 -4.2231835e-05 5.7451629e-05 -234.78909 0 36500 -234.78909 -234.78909 3.3250101e-09 3.2574525e-09 6.6541223e-09 6.34556e-11 -234.78909 0 36550 -234.78909 -234.78909 3.8226095e-09 -1.6346999e-09 9.9419326e-09 3.1605959e-09 -234.78909 0 Loop time of 19.1527 on 1 procs for 925 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 = -234.787825836 -234.789086127 -234.789086127 Force two-norm initial, final = 0.533662 2.3435e-11 Force max component initial, final = 0.505686 2.17212e-11 Final line search alpha, max atom move = 1 2.17212e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 87.36 Neigh | 0.55061 | 0.55061 | 0.55061 | 0.0 | 2.87 Comm | 0.41685 | 0.41685 | 0.41685 | 0.0 | 2.18 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 0.01 Other | | 1.45 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 36550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36550 -234.85457 -234.85457 -72.710541 77.255098 10.136339 -305.52306 -234.85457 0 36600 -234.85669 -234.85669 5.4616011 10.209106 1.6099138 4.5657832 -234.85669 0 36700 -234.85679 -234.85679 1.2386802 -1.5862879 0.49170283 4.8106258 -234.85679 0 36800 -234.8568 -234.8568 1.6568595 1.3737076 2.0877237 1.5091474 -234.8568 0 36900 -234.8568 -234.8568 0.35420042 0.46821071 -0.023786327 0.61817689 -234.8568 0 37000 -234.8568 -234.8568 -0.033831327 0.006808567 -0.1346747 0.026372149 -234.8568 0 37100 -234.8568 -234.8568 -0.0021471931 -0.0018757351 -0.0033101567 -0.0012556876 -234.8568 0 37104 -234.8568 -234.8568 -0.0010510532 0.0017405326 -0.00097726853 -0.0039164236 -234.8568 0 Loop time of 11.8977 on 1 procs for 554 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 = -234.854570766 -234.856800203 -234.856800203 Force two-norm initial, final = 0.70427 1.40257e-05 Force max component initial, final = 0.667481 8.55659e-06 Final line search alpha, max atom move = 1 8.55659e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.004 | 10.004 | 10.004 | 0.0 | 84.08 Neigh | 0.82861 | 0.82861 | 0.82861 | 0.0 | 6.96 Comm | 0.43647 | 0.43647 | 0.43647 | 0.0 | 3.67 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.02 Other | | 0.6267 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37104 -234.93795 -234.93795 -89.986001 91.13975 14.461543 -375.5593 -234.93795 0 37200 -234.94134 -234.94134 1.9985683 1.2461198 -0.34504906 5.0946341 -234.94134 0 37300 -234.94137 -234.94137 1.756444 2.8279462 1.3724391 1.0689466 -234.94137 0 37400 -234.94137 -234.94137 0.33947963 0.44777731 0.42774037 0.14292122 -234.94137 0 37500 -234.94137 -234.94137 -0.035561848 -0.13237201 -0.095957787 0.12164425 -234.94137 0 37600 -234.94137 -234.94137 -0.085407036 0.066895571 -0.3327121 0.0095954247 -234.94137 0 37700 -234.94137 -234.94137 -0.027263023 0.016156359 -0.12237693 0.024431504 -234.94137 0 37800 -234.94137 -234.94137 -0.13234321 -0.0032832428 -0.1808542 -0.21289219 -234.94137 0 37900 -234.94137 -234.94137 -0.011654375 -0.018045201 -0.023989458 0.0070715344 -234.94137 0 37925 -234.94137 -234.94137 0.021458221 -0.0038065917 0.023102594 0.045078661 -234.94137 0 Loop time of 17.2397 on 1 procs for 821 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 = -234.937950259 -234.941373683 -234.941373683 Force two-norm initial, final = 0.863799 0.000121197 Force max component initial, final = 0.820285 9.84646e-05 Final line search alpha, max atom move = 1 9.84646e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.086 | 15.086 | 15.086 | 0.0 | 87.51 Neigh | 0.89539 | 0.89539 | 0.89539 | 0.0 | 5.19 Comm | 0.40653 | 0.40653 | 0.40653 | 0.0 | 2.36 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.018708 | 0.018708 | 0.018708 | 0.0 | 0.11 Other | | 0.8323 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37925 -235.03718 -235.03718 -104.80727 101.57579 21.010248 -437.00783 -235.03718 0 38000 -235.04185 -235.04185 -2.9801291 -2.2366104 -2.1510572 -4.5527197 -235.04185 0 38100 -235.04191 -235.04191 0.33563248 0.061595197 0.26422025 0.681082 -235.04191 0 38200 -235.04191 -235.04191 -0.14926397 -0.30957271 0.17351381 -0.31173299 -235.04191 0 38300 -235.04191 -235.04191 0.046930285 0.069536394 -0.015436042 0.086690503 -235.04191 0 38400 -235.04191 -235.04191 0.005177061 -0.011706804 0.00091142937 0.026326557 -235.04191 0 38500 -235.04191 -235.04191 9.7453139e-07 5.8423731e-06 -2.9657771e-06 4.6998172e-08 -235.04191 0 38600 -235.04191 -235.04191 -5.0325842e-09 -6.006727e-09 -3.9201323e-09 -5.1708932e-09 -235.04191 0 38700 -235.04191 -235.04191 -1.7265487e-09 3.6345977e-09 1.0171824e-08 -1.8986068e-08 -235.04191 0 38748 -235.04191 -235.04191 2.7039673e-09 -9.3446523e-09 -3.8277748e-10 1.7839332e-08 -235.04191 0 Loop time of 17.2421 on 1 procs for 823 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 = -235.03717978 -235.04191118 -235.04191118 Force two-norm initial, final = 1.00337 4.43486e-11 Force max component initial, final = 0.954203 3.89549e-11 Final line search alpha, max atom move = 1 3.89549e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.263 | 15.263 | 15.263 | 0.0 | 88.52 Neigh | 0.59783 | 0.59783 | 0.59783 | 0.0 | 3.47 Comm | 0.43724 | 0.43724 | 0.43724 | 0.0 | 2.54 Output | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.00 Modify | 0.0026751 | 0.0026751 | 0.0026751 | 0.0 | 0.02 Other | | 0.9408 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38748 -235.15082 -235.15082 -117.7783 106.98434 27.889124 -488.20836 -235.15082 0 38800 -235.15658 -235.15658 -3.2517539 -0.57860732 -7.3308629 -1.8457916 -235.15658 0 38900 -235.15685 -235.15685 -2.5658114 -0.77695707 -4.5917264 -2.3287506 -235.15685 0 39000 -235.15688 -235.15688 -0.050510623 -0.36835595 -0.71239652 0.9292206 -235.15688 0 39100 -235.15688 -235.15688 -0.0050315493 -0.014236625 -0.018713799 0.017855776 -235.15688 0 39185 -235.15688 -235.15688 -7.7761846e-06 -2.1646145e-05 2.5978721e-05 -2.766113e-05 -235.15688 0 Loop time of 9.88764 on 1 procs for 437 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 = -235.150817383 -235.156877291 -235.156877291 Force two-norm initial, final = 1.1185 1.71601e-07 Force max component initial, final = 1.06562 6.03823e-08 Final line search alpha, max atom move = 1 6.03823e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0157 | 8.0157 | 8.0157 | 0.0 | 81.07 Neigh | 1.1023 | 1.1023 | 1.1023 | 0.0 | 11.15 Comm | 0.23174 | 0.23174 | 0.23174 | 0.0 | 2.34 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.5363 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 153 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39185 -235.27654 -235.27654 -127.17781 105.01521 38.955735 -525.50437 -235.27654 0 39200 -235.28262 -235.28262 86.752081 44.138358 143.8624 72.255487 -235.28262 0 39300 -235.28364 -235.28364 -1.5402547 -2.377561 -1.5987471 -0.64445599 -235.28364 0 39400 -235.28375 -235.28375 -0.89625128 -1.4054644 -1.6048494 0.32156 -235.28375 0 39500 -235.28375 -235.28375 0.11143389 -0.7608919 0.21544909 0.87974448 -235.28375 0 39600 -235.28376 -235.28376 0.084673712 0.26491997 0.46841315 -0.47931198 -235.28376 0 39700 -235.28376 -235.28376 -0.039206294 -0.042838451 -0.0316342 -0.043146233 -235.28376 0 39800 -235.28376 -235.28376 0.050682617 0.058187412 0.040097096 0.053763344 -235.28376 0 39900 -235.28376 -235.28376 -0.083414465 -0.089173976 -0.10423851 -0.056830909 -235.28376 0 40000 -235.28376 -235.28376 5.1760924e-06 -6.1638e-05 7.6149827e-05 1.0164504e-06 -235.28376 0 40100 -235.28376 -235.28376 5.9956243e-07 5.6408357e-07 6.6863276e-07 5.6597097e-07 -235.28376 0 40200 -235.28376 -235.28376 -6.021082e-10 -5.1387839e-09 4.5078662e-09 -1.1754069e-09 -235.28376 0 40271 -235.28376 -235.28376 7.9855208e-09 1.2653552e-08 6.761724e-09 4.541286e-09 -235.28376 0 Loop time of 23.436 on 1 procs for 1086 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 = -235.276538687 -235.283756205 -235.283756205 Force two-norm initial, final = 1.201 3.3911e-11 Force max component initial, final = 1.14658 2.75917e-11 Final line search alpha, max atom move = 1 2.75917e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 88.00 Neigh | 0.95062 | 0.95062 | 0.95062 | 0.0 | 4.06 Comm | 0.61645 | 0.61645 | 0.61645 | 0.0 | 2.63 Output | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.00 Modify | 0.019606 | 0.019606 | 0.019606 | 0.0 | 0.08 Other | | 1.226 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 141 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 : 40271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40271 -235.41072 -235.41072 -134.39321 93.845801 50.761091 -547.78653 -235.41072 0 40300 -235.41789 -235.41789 11.043222 21.430212 -12.977068 24.676522 -235.41789 0 40400 -235.41875 -235.41875 -2.1647805 -3.6482454 -0.79982239 -2.0462738 -235.41875 0 40500 -235.41876 -235.41876 -0.46894946 -1.5951858 0.031816546 0.15652087 -235.41876 0 40600 -235.41876 -235.41876 0.23273559 0.39253285 0.044853595 0.26082033 -235.41876 0 40700 -235.41876 -235.41876 -0.050305942 0.045660351 -0.13275068 -0.063827503 -235.41876 0 40800 -235.41876 -235.41876 -0.034308809 -0.24077945 0.17822537 -0.040372342 -235.41876 0 40900 -235.41876 -235.41876 -0.025665274 0.048845766 -0.052650796 -0.073190792 -235.41876 0 41000 -235.41876 -235.41876 0.013746987 0.020585511 0.029321565 -0.0086661158 -235.41876 0 41100 -235.41876 -235.41876 -0.064838851 -0.051167913 -0.13388566 -0.0094629797 -235.41876 0 41137 -235.41876 -235.41876 -0.010576305 -0.026144659 -0.015317881 0.0097336258 -235.41876 0 Loop time of 23.3861 on 1 procs for 866 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 = -235.410718714 -235.418760765 -235.418760765 Force two-norm initial, final = 1.24775 8.1844e-05 Force max component initial, final = 1.1947 5.69851e-05 Final line search alpha, max atom move = 1 5.69851e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.882 | 19.882 | 19.882 | 0.0 | 85.02 Neigh | 1.6201 | 1.6201 | 1.6201 | 0.0 | 6.93 Comm | 0.60066 | 0.60066 | 0.60066 | 0.0 | 2.57 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0028427 | 0.0028427 | 0.0028427 | 0.0 | 0.01 Other | | 1.28 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41137 -235.54834 -235.54834 -135.28365 73.88947 66.864894 -546.60532 -235.54834 0 41200 -235.5563 -235.5563 -29.403694 -90.666234 25.577755 -23.122604 -235.5563 0 41300 -235.55658 -235.55658 0.44054402 0.46233067 0.3282809 0.53102049 -235.55658 0 41400 -235.55658 -235.55658 0.56696995 0.82081734 -0.32804201 1.2081345 -235.55658 0 41500 -235.55659 -235.55659 1.0541771 0.10742057 2.1605967 0.89451395 -235.55659 0 41600 -235.55659 -235.55659 0.18239033 0.20782041 0.20118505 0.13816552 -235.55659 0 41700 -235.55659 -235.55659 0.020205269 0.02147468 0.017200775 0.021940351 -235.55659 0 41800 -235.55659 -235.55659 0.00043584067 0.00076349447 0.00013526243 0.00040876511 -235.55659 0 41900 -235.55659 -235.55659 9.7408174e-08 1.2773425e-07 -4.1215452e-07 5.7664479e-07 -235.55659 0 42000 -235.55659 -235.55659 9.0784346e-09 1.735217e-08 -5.4508772e-08 6.4391906e-08 -235.55659 0 42058 -235.55659 -235.55659 9.9927442e-09 1.9321989e-10 1.6587597e-08 1.3197416e-08 -235.55659 0 Loop time of 18.6773 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 = -235.548344702 -235.556587678 -235.556587678 Force two-norm initial, final = 1.24272 4.63508e-11 Force max component initial, final = 1.19163 3.61473e-11 Final line search alpha, max atom move = 1 3.61473e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.457 | 16.457 | 16.457 | 0.0 | 88.11 Neigh | 0.86116 | 0.86116 | 0.86116 | 0.0 | 4.61 Comm | 0.34012 | 0.34012 | 0.34012 | 0.0 | 1.82 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.01895 | 0.01895 | 0.01895 | 0.0 | 0.10 Other | | 0.9994 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 123 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 : 42058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42058 -235.68266 -235.68266 -129.7978 43.456078 87.867756 -520.71723 -235.68266 0 42100 -235.68936 -235.68936 -2.7902766 4.0175961 22.12481 -34.513236 -235.68936 0 42200 -235.69013 -235.69013 -1.8875333 5.4070531 5.0210836 -16.090737 -235.69013 0 42300 -235.69031 -235.69031 -1.4015949 0.35657645 0.87842726 -5.4397885 -235.69031 0 42400 -235.69033 -235.69033 -2.6332659 -2.0714867 -4.0114593 -1.8168517 -235.69033 0 42500 -235.69033 -235.69033 -0.16558631 -0.28389253 0.16898619 -0.38185259 -235.69033 0 42600 -235.69033 -235.69033 -0.33419032 -0.35011884 -0.44225072 -0.21020141 -235.69033 0 42700 -235.69033 -235.69033 0.028071662 -0.068784665 -0.079960195 0.23295985 -235.69033 0 42800 -235.69033 -235.69033 -0.029373622 -0.031053356 0.010108257 -0.067175766 -235.69033 0 42900 -235.69033 -235.69033 -0.039108445 -0.065652726 0.003341364 -0.055013972 -235.69033 0 43000 -235.69033 -235.69033 -0.016343574 0.019440012 -0.066825516 -0.0016452197 -235.69033 0 43100 -235.69033 -235.69033 -0.011131567 -0.020078227 0.003922191 -0.017238664 -235.69033 0 43200 -235.69033 -235.69033 -0.0049447704 0.0047784731 -0.019109774 -0.00050301057 -235.69033 0 43266 -235.69033 -235.69033 0.00012487028 0.0001037457 6.60059e-05 0.00020485924 -235.69033 0 Loop time of 26.3513 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.682661852 -235.69033406 -235.69033406 Force two-norm initial, final = 1.18533 5.25557e-07 Force max component initial, final = 1.13473 4.46515e-07 Final line search alpha, max atom move = 1 4.46515e-07 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.388 | 21.388 | 21.388 | 0.0 | 81.17 Neigh | 2.7655 | 2.7655 | 2.7655 | 0.0 | 10.49 Comm | 0.66374 | 0.66374 | 0.66374 | 0.0 | 2.52 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.019708 | 0.019708 | 0.019708 | 0.0 | 0.07 Other | | 1.513 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 418 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43266 -235.8056 -235.8056 -117.29245 2.9307896 110.92462 -465.73276 -235.8056 0 43300 -235.8113 -235.8113 2.4977825 -5.2457607 18.997259 -6.2581504 -235.8113 0 43400 -235.81187 -235.81187 1.5263266 1.6764661 8.4412716 -5.5387578 -235.81187 0 43500 -235.8119 -235.8119 0.21759173 0.53593613 0.57670103 -0.45986197 -235.8119 0 43600 -235.8119 -235.8119 0.15053723 0.62594538 -0.66325579 0.48892211 -235.8119 0 43700 -235.8119 -235.8119 0.22744828 0.24375319 0.31012499 0.12846665 -235.8119 0 43800 -235.8119 -235.8119 -0.049152308 -0.087093533 -0.06078707 0.00042367924 -235.8119 0 43900 -235.8119 -235.8119 -0.0079616991 -0.022779581 -0.0064845701 0.0053790539 -235.8119 0 44000 -235.8119 -235.8119 0.0032905399 0.002776953 0.0033721385 0.0037225283 -235.8119 0 44100 -235.8119 -235.8119 0.00023590784 0.0004004483 0.00054591264 -0.00023863742 -235.8119 0 44200 -235.8119 -235.8119 9.1730777e-09 5.1628209e-08 -5.2077284e-08 2.7968308e-08 -235.8119 0 44238 -235.8119 -235.8119 7.0591758e-09 -4.3320868e-08 -3.1753959e-08 9.6252355e-08 -235.8119 0 Loop time of 19.7123 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.805597234 -235.811903055 -235.811903055 Force two-norm initial, final = 1.07083 3.33589e-10 Force max component initial, final = 1.01453 2.09716e-10 Final line search alpha, max atom move = 1 2.09716e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.241 | 17.241 | 17.241 | 0.0 | 87.46 Neigh | 0.78949 | 0.78949 | 0.78949 | 0.0 | 4.01 Comm | 0.53166 | 0.53166 | 0.53166 | 0.0 | 2.70 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.019255 | 0.019255 | 0.019255 | 0.0 | 0.10 Other | | 1.131 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 121 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 : 44238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44238 -235.90866 -235.90866 -96.821482 -45.419355 135.8148 -380.85989 -235.90866 0 44300 -235.91286 -235.91286 -49.162462 -42.160732 -48.234365 -57.092287 -235.91286 0 44400 -235.91303 -235.91303 -0.028797988 0.58415776 0.093019243 -0.76357097 -235.91303 0 44500 -235.91303 -235.91303 -0.54393039 -1.1400875 0.22353153 -0.71523524 -235.91303 0 44600 -235.91303 -235.91303 -0.53188367 0.071504082 -0.54042119 -1.1267339 -235.91303 0 44700 -235.91303 -235.91303 -0.23446335 -0.077199474 -0.32582939 -0.30036118 -235.91303 0 44800 -235.91303 -235.91303 -0.065436047 -0.076318334 -0.083725395 -0.036264412 -235.91303 0 44900 -235.91303 -235.91303 0.0008069896 -0.0057730366 -0.00052312378 0.0087171291 -235.91303 0 45000 -235.91303 -235.91303 -0.00039333275 0.00049184151 -0.00079962814 -0.00087221162 -235.91303 0 45100 -235.91303 -235.91303 -2.1159734e-05 -2.9273815e-05 -1.0718275e-05 -2.3487112e-05 -235.91303 0 45192 -235.91303 -235.91303 -1.7007057e-08 6.3931741e-09 1.1550181e-07 -1.7291616e-07 -235.91303 0 Loop time of 19.0504 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.908661379 -235.913032212 -235.913032212 Force two-norm initial, final = 0.908902 9.03727e-10 Force max component initial, final = 0.829377 3.76623e-10 Final line search alpha, max atom move = 1 3.76623e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.86 | 16.86 | 16.86 | 0.0 | 88.50 Neigh | 0.66065 | 0.66065 | 0.66065 | 0.0 | 3.47 Comm | 0.39905 | 0.39905 | 0.39905 | 0.0 | 2.09 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.035205 | 0.035205 | 0.035205 | 0.0 | 0.18 Other | | 1.095 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 45192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45192 -235.98456 -235.98456 -70.790835 -96.120199 159.81078 -276.06309 -235.98456 0 45200 -235.98615 -235.98615 -2.4963397 -1.4567741 9.1555091 -15.187754 -235.98615 0 45300 -235.98693 -235.98693 -1.2327588 0.33792628 -1.6004419 -2.4357606 -235.98693 0 45400 -235.98695 -235.98695 -1.3206203 -0.22141153 -3.4819979 -0.25845136 -235.98695 0 45500 -235.98695 -235.98695 0.062820951 -0.40325501 0.17154129 0.42017657 -235.98695 0 45600 -235.98695 -235.98695 -0.0003681926 -0.013049666 0.0011677744 0.010777314 -235.98695 0 45630 -235.98695 -235.98695 -0.0004095556 -0.0035813966 0.001950029 0.0004027008 -235.98695 0 Loop time of 8.98157 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.984560698 -235.986952081 -235.986952081 Force two-norm initial, final = 0.740475 2.16181e-05 Force max component initial, final = 0.601014 7.79654e-06 Final line search alpha, max atom move = 1 7.79654e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8477 | 7.8477 | 7.8477 | 0.0 | 87.38 Neigh | 0.45856 | 0.45856 | 0.45856 | 0.0 | 5.11 Comm | 0.23826 | 0.23826 | 0.23826 | 0.0 | 2.65 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.01 Other | | 0.4356 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 45630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45630 -236.02924 -236.02924 -42.100468 -143.52993 178.7212 -161.49268 -236.02924 0 45700 -236.03013 -236.03013 0.55141252 -2.6818571 0.49946257 3.836632 -236.03013 0 45800 -236.03015 -236.03015 -1.0873609 -0.67278546 -4.7230012 2.1337039 -236.03015 0 45900 -236.03015 -236.03015 0.35866441 0.471966 0.34985188 0.25417535 -236.03015 0 46000 -236.03015 -236.03015 -0.051548238 -0.20512604 -0.055542556 0.10602388 -236.03015 0 46100 -236.03015 -236.03015 0.059134669 0.015798401 0.030085341 0.13152027 -236.03015 0 46200 -236.03015 -236.03015 0.052831289 -0.05332381 0.071740914 0.14007676 -236.03015 0 46300 -236.03015 -236.03015 -0.0023136619 -0.0029929589 -0.009509846 0.0055618192 -236.03015 0 46311 -236.03015 -236.03015 0.0072498393 -0.0022388909 0.008350555 0.015637854 -236.03015 0 Loop time of 13.5911 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.029235072 -236.030153766 -236.030153766 Force two-norm initial, final = 0.616785 4.90011e-05 Force max component initial, final = 0.389023 3.40421e-05 Final line search alpha, max atom move = 1 3.40421e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.099 | 12.099 | 12.099 | 0.0 | 89.02 Neigh | 0.42804 | 0.42804 | 0.42804 | 0.0 | 3.15 Comm | 0.32564 | 0.32564 | 0.32564 | 0.0 | 2.40 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.01 Other | | 0.7358 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46311 -236.04316 -236.04316 -12.47362 -180.54914 190.72955 -47.601269 -236.04316 0 46400 -236.04339 -236.04339 0.71265172 0.53970287 1.4766188 0.12163346 -236.04339 0 46500 -236.04339 -236.04339 0.45260446 0.39715536 0.36961236 0.59104566 -236.04339 0 46600 -236.04339 -236.04339 0.067666233 0.19766211 -0.2573164 0.262653 -236.04339 0 46700 -236.04339 -236.04339 -0.084696111 -0.33014924 0.1592306 -0.083169688 -236.04339 0 46800 -236.04339 -236.04339 -0.19690588 -0.14471708 -0.25199437 -0.1940062 -236.04339 0 46900 -236.04339 -236.04339 -0.037775549 -0.016638711 -0.094476749 -0.0022111867 -236.04339 0 47000 -236.04339 -236.04339 0.0098326557 0.0078224902 0.0048877066 0.01678777 -236.04339 0 47100 -236.04339 -236.04339 0.012619999 0.012586055 0.016911577 0.0083623659 -236.04339 0 47178 -236.04339 -236.04339 -0.0010766925 0.0003013026 -0.010397041 0.0068656613 -236.04339 0 Loop time of 17.0885 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 = -236.043155615 -236.043390872 -236.043390872 Force two-norm initial, final = 0.581773 2.94392e-05 Force max component initial, final = 0.415119 2.26204e-05 Final line search alpha, max atom move = 1 2.26204e-05 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.29 | 15.29 | 15.29 | 0.0 | 89.48 Neigh | 0.31832 | 0.31832 | 0.31832 | 0.0 | 1.86 Comm | 0.37234 | 0.37234 | 0.37234 | 0.0 | 2.18 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.01 Other | | 1.105 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47178 -236.03903 -236.03903 4.1342595 -0.14651695 -3.0292499 15.578545 -236.03903 0 47200 -236.03904 -236.03904 3.5419735 3.7277313 3.0107599 3.8874293 -236.03904 0 47300 -236.03904 -236.03904 -0.012853941 -0.22767306 0.073973323 0.11513792 -236.03904 0 47400 -236.03904 -236.03904 0.083806356 -0.0081238674 0.22225464 0.037288299 -236.03904 0 47500 -236.03904 -236.03904 0.02096391 0.025802656 0.023619474 0.0134696 -236.03904 0 47593 -236.03904 -236.03904 -0.0027663476 0.012999146 -0.0031642331 -0.018133956 -236.03904 0 Loop time of 7.98941 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.039030288 -236.039038232 -236.039038232 Force two-norm initial, final = 0.0356793 5.12793e-05 Force max component initial, final = 0.0339059 3.94672e-05 Final line search alpha, max atom move = 1 3.94672e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3439 | 7.3439 | 7.3439 | 0.0 | 91.92 Neigh | 0.044671 | 0.044671 | 0.044671 | 0.0 | 0.56 Comm | 0.19619 | 0.19619 | 0.19619 | 0.0 | 2.46 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.01 Other | | 0.4034 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47593 -236.02575 -236.02575 13.897044 -202.65884 192.77409 51.575884 -236.02575 0 47600 -236.02596 -236.02596 -5.2869967 -3.3610084 -7.7557819 -4.7441997 -236.02596 0 47700 -236.02599 -236.02599 0.62606571 0.40032824 -0.019754431 1.4976233 -236.02599 0 47800 -236.02599 -236.02599 0.3479623 0.40232625 0.32056754 0.32099311 -236.02599 0 47900 -236.02599 -236.02599 -0.10620989 -0.36718489 -0.25062802 0.29918323 -236.02599 0 48000 -236.02599 -236.02599 -0.0032664556 0.0083603366 -0.077240959 0.059081256 -236.02599 0 48100 -236.02599 -236.02599 -0.00062594093 -0.00013606853 0.00094151563 -0.0026832699 -236.02599 0 48180 -236.02599 -236.02599 0.00044324839 0.00062916634 0.00028543333 0.0004151455 -236.02599 0 Loop time of 11.4414 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.02574636 -236.02598819 -236.02598819 Force two-norm initial, final = 0.619757 1.97055e-06 Force max component initial, final = 0.44108 1.3699e-06 Final line search alpha, max atom move = 1 1.3699e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 90.12 Neigh | 0.24692 | 0.24692 | 0.24692 | 0.0 | 2.16 Comm | 0.26925 | 0.26925 | 0.26925 | 0.0 | 2.35 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.01 Other | | 0.6127 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 48180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48180 -235.99436 -235.99436 31.71688 -209.7138 185.09129 119.77315 -235.99436 0 48200 -235.99487 -235.99487 -26.066949 -37.245701 -6.5685462 -34.386598 -235.99487 0 48300 -235.99492 -235.99492 -3.3208226 -0.6356241 -2.0567341 -7.2701095 -235.99492 0 48400 -235.99492 -235.99492 1.0509717 0.48872433 1.0389313 1.6252595 -235.99492 0 48500 -235.99492 -235.99492 8.1604572e-05 -0.9573581 0.28911442 0.66848849 -235.99492 0 48600 -235.99492 -235.99492 0.10247479 0.030258571 0.23697526 0.040190528 -235.99492 0 48700 -235.99492 -235.99492 0.0012487892 -0.0083211091 0.0147999 -0.0027324227 -235.99492 0 48800 -235.99492 -235.99492 -0.0015674291 0.0003043569 -0.0034721915 -0.0015344526 -235.99492 0 48900 -235.99492 -235.99492 -4.5945951e-05 -7.3955076e-05 -3.0061697e-05 -3.3821081e-05 -235.99492 0 49000 -235.99492 -235.99492 -1.947937e-07 4.3470488e-07 -8.6835631e-07 -1.5072967e-07 -235.99492 0 49100 -235.99492 -235.99492 -7.8888777e-09 2.20755e-08 -6.6129332e-09 -3.91292e-08 -235.99492 0 49173 -235.99492 -235.99492 2.4691736e-09 4.0033385e-09 2.3769849e-09 1.0271974e-09 -235.99492 0 Loop time of 19.4194 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.994361756 -235.994924559 -235.994924559 Force two-norm initial, final = 0.665465 1.42355e-11 Force max component initial, final = 0.456449 8.71727e-12 Final line search alpha, max atom move = 1 8.71727e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.581 | 17.581 | 17.581 | 0.0 | 90.53 Neigh | 0.30419 | 0.30419 | 0.30419 | 0.0 | 1.57 Comm | 0.5202 | 0.5202 | 0.5202 | 0.0 | 2.68 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.014726 | 0.014726 | 0.014726 | 0.0 | 0.08 Other | | 0.9993 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 49173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49173 -235.95293 -235.95293 42.18566 -200.88502 168.14851 159.29349 -235.95293 0 49200 -235.9537 -235.9537 1.6486371 2.2125181 2.1887358 0.54465735 -235.9537 0 49300 -235.95377 -235.95377 0.53127601 1.163693 0.33889069 0.091244389 -235.95377 0 49400 -235.95377 -235.95377 0.06609197 0.22206278 0.2356192 -0.25940607 -235.95377 0 49500 -235.95377 -235.95377 0.11215322 0.0054742997 0.09153074 0.23945462 -235.95377 0 49600 -235.95377 -235.95377 -0.076592268 -0.056901922 -0.084697414 -0.088177467 -235.95377 0 49700 -235.95377 -235.95377 -0.00010740502 0.00034621064 -0.00030323106 -0.00036519465 -235.95377 0 49800 -235.95377 -235.95377 1.6137269e-06 1.3148589e-05 -6.065533e-06 -2.2418748e-06 -235.95377 0 49900 -235.95377 -235.95377 2.4669888e-07 1.5336817e-07 2.3611684e-07 3.5061164e-07 -235.95377 0 49992 -235.95377 -235.95377 -2.7684676e-09 -1.6666567e-09 -6.184653e-09 -4.5409309e-10 -235.95377 0 Loop time of 16.3443 on 1 procs for 819 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.9529287 -235.953768087 -235.953768087 Force two-norm initial, final = 0.672862 1.66122e-11 Force max component initial, final = 0.437266 1.346e-11 Final line search alpha, max atom move = 1 1.346e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.536 | 14.536 | 14.536 | 0.0 | 88.94 Neigh | 0.54488 | 0.54488 | 0.54488 | 0.0 | 3.33 Comm | 0.33841 | 0.33841 | 0.33841 | 0.0 | 2.07 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.018628 | 0.018628 | 0.018628 | 0.0 | 0.11 Other | | 0.9056 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49992 -235.90899 -235.90899 45.125429 -179.88445 144.79894 170.46181 -235.90899 0 50000 -235.90962 -235.90962 4.7429539 -6.7937131 -0.82590846 21.848483 -235.90962 0 50100 -235.90988 -235.90988 -0.87393575 -1.2641507 -0.20530501 -1.1523515 -235.90988 0 50200 -235.90989 -235.90989 -0.5544831 -0.29111988 -1.1943088 -0.17802066 -235.90989 0 50300 -235.90989 -235.90989 -0.37459596 -0.41458518 -0.65932587 -0.049876825 -235.90989 0 50400 -235.90989 -235.90989 -0.14227251 -0.093539562 -0.23605328 -0.09722468 -235.90989 0 50500 -235.90989 -235.90989 -0.027764332 -0.088719988 0.003033898 0.0023930928 -235.90989 0 50600 -235.90989 -235.90989 -0.045297757 0.0045853785 -0.12957242 -0.010906233 -235.90989 0 50700 -235.90989 -235.90989 -0.00024073353 0.0018519549 0.00043971352 -0.003013869 -235.90989 0 50800 -235.90989 -235.90989 -0.00097815447 -0.0010582609 -0.0010450369 -0.00083116556 -235.90989 0 50900 -235.90989 -235.90989 6.5654145e-05 -1.5393389e-05 9.4580098e-05 0.00011777573 -235.90989 0 51000 -235.90989 -235.90989 -6.3851239e-06 -1.4610748e-06 -3.2860714e-06 -1.4408226e-05 -235.90989 0 51100 -235.90989 -235.90989 -1.2545671e-08 -3.1792584e-08 1.0312174e-08 -1.6156602e-08 -235.90989 0 51200 -235.90989 -235.90989 1.9461755e-09 3.3825932e-09 2.9170782e-09 -4.6114482e-10 -235.90989 0 51264 -235.90989 -235.90989 -1.837836e-09 8.2078366e-10 -2.8476996e-09 -3.4865922e-09 -235.90989 0 Loop time of 25.0674 on 1 procs for 1272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.908988629 -235.909888098 -235.909888098 Force two-norm initial, final = 0.631467 1.02104e-11 Force max component initial, final = 0.391592 7.58937e-12 Final line search alpha, max atom move = 1 7.58937e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.43 | 22.43 | 22.43 | 0.0 | 89.48 Neigh | 0.54946 | 0.54946 | 0.54946 | 0.0 | 2.19 Comm | 0.60291 | 0.60291 | 0.60291 | 0.0 | 2.41 Output | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.00 Modify | 0.035893 | 0.035893 | 0.035893 | 0.0 | 0.14 Other | | 1.449 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51264 -235.86867 -235.86867 41.471259 -148.88661 116.07217 157.22821 -235.86867 0 51300 -235.86937 -235.86937 2.5695497 0.69719918 7.6534863 -0.64203639 -235.86937 0 51400 -235.86941 -235.86941 -1.8270873 0.16276744 -2.9341979 -2.7098314 -235.86941 0 51500 -235.86941 -235.86941 0.033985302 -0.0042742769 0.078823028 0.027407156 -235.86941 0 51600 -235.86941 -235.86941 0.044695287 0.075873947 0.079506257 -0.021294343 -235.86941 0 51700 -235.86941 -235.86941 -0.08432344 -0.1649111 -0.048898696 -0.039160528 -235.86941 0 51800 -235.86941 -235.86941 -0.00023148356 -0.0002336664 -0.00018830306 -0.00027248123 -235.86941 0 51900 -235.86941 -235.86941 -5.2641728e-06 4.7670851e-05 -2.5549092e-06 -6.090846e-05 -235.86941 0 52000 -235.86941 -235.86941 -4.0384541e-08 -9.4823487e-07 9.2096923e-07 -9.3887986e-08 -235.86941 0 52100 -235.86941 -235.86941 -1.244153e-09 2.6295743e-09 -2.2358663e-09 -4.126167e-09 -235.86941 0 52183 -235.86941 -235.86941 4.8540398e-10 1.5960091e-09 -1.1635828e-09 1.0237856e-09 -235.86941 0 Loop time of 18.083 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 = -235.868668967 -235.869413897 -235.869413897 Force two-norm initial, final = 0.541488 5.17022e-12 Force max component initial, final = 0.342309 3.47589e-12 Final line search alpha, max atom move = 1 3.47589e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.226 | 16.226 | 16.226 | 0.0 | 89.73 Neigh | 0.41044 | 0.41044 | 0.41044 | 0.0 | 2.27 Comm | 0.30696 | 0.30696 | 0.30696 | 0.0 | 1.70 Output | 0.016746 | 0.016746 | 0.016746 | 0.0 | 0.09 Modify | 0.0022271 | 0.0022271 | 0.0022271 | 0.0 | 0.01 Other | | 1.121 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52183 -235.83646 -235.83646 32.988962 -112.97377 85.597205 126.34345 -235.83646 0 52200 -235.83687 -235.83687 -5.4289769 -7.8724287 1.1520266 -9.5665284 -235.83687 0 52300 -235.83694 -235.83694 0.17220104 1.0220785 2.8555386 -3.361014 -235.83694 0 52400 -235.83694 -235.83694 -0.15997447 -0.12082053 -0.070050517 -0.28905236 -235.83694 0 52500 -235.83694 -235.83694 -0.13150593 -0.21314738 0.0799992 -0.2613696 -235.83694 0 52600 -235.83694 -235.83694 -0.02651273 -0.075502789 -0.0039756614 -5.9739101e-05 -235.83694 0 52700 -235.83694 -235.83694 -0.0015880465 -0.0037608144 -0.0051678939 0.0041645689 -235.83694 0 52800 -235.83694 -235.83694 -0.000287739 -0.0010555756 -0.00048315645 0.00067551501 -235.83694 0 52900 -235.83694 -235.83694 -6.8860265e-06 -9.2589272e-06 -6.082884e-06 -5.3162681e-06 -235.83694 0 53000 -235.83694 -235.83694 5.0440988e-10 1.9595366e-09 -2.8388865e-10 -1.6241828e-10 -235.83694 0 53027 -235.83694 -235.83694 5.9804655e-10 2.5714461e-09 4.5601193e-10 -1.2333184e-09 -235.83694 0 Loop time of 16.7371 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836463706 -235.836938867 -235.836938867 Force two-norm initial, final = 0.418935 7.46953e-12 Force max component initial, final = 0.275096 5.60036e-12 Final line search alpha, max atom move = 1 5.60036e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.975 | 14.975 | 14.975 | 0.0 | 89.47 Neigh | 0.40656 | 0.40656 | 0.40656 | 0.0 | 2.43 Comm | 0.41975 | 0.41975 | 0.41975 | 0.0 | 2.51 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.01 Other | | 0.9325 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 53027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53027 -235.81532 -235.81532 21.803131 -71.407038 53.937283 82.879146 -235.81532 0 53100 -235.81552 -235.81552 -0.12000755 -3.0142352 0.69566506 1.9585475 -235.81552 0 53200 -235.81552 -235.81552 0.13233289 1.0494483 -0.26641961 -0.38603006 -235.81552 0 53300 -235.81552 -235.81552 -0.12610814 -0.014409072 -0.61881217 0.25489683 -235.81552 0 53400 -235.81552 -235.81552 -0.15715331 0.094069806 -0.36619929 -0.19933045 -235.81552 0 53500 -235.81552 -235.81552 -0.016699028 -0.09722917 -0.022082343 0.069214428 -235.81552 0 53600 -235.81552 -235.81552 0.067441326 0.044030426 0.15707379 0.0012197645 -235.81552 0 53700 -235.81552 -235.81552 0.0080984765 0.08181643 -0.02124624 -0.03627476 -235.81552 0 53800 -235.81552 -235.81552 -0.0025943357 -0.034777202 -0.078865655 0.10585985 -235.81552 0 53900 -235.81552 -235.81552 -3.2019669e-05 -2.7379763e-06 -4.8459222e-05 -4.4861809e-05 -235.81552 0 54000 -235.81552 -235.81552 7.2520951e-07 3.2301422e-06 -1.0948608e-06 4.0347151e-08 -235.81552 0 54100 -235.81552 -235.81552 1.4819224e-07 -9.5324404e-08 -1.3792023e-08 5.5369315e-07 -235.81552 0 54200 -235.81552 -235.81552 -2.2934404e-10 -1.8401603e-09 -1.8674971e-09 3.0196252e-09 -235.81552 0 54258 -235.81552 -235.81552 2.1709711e-09 3.9600663e-09 1.9340278e-09 6.188191e-10 -235.81552 0 Loop time of 24.1836 on 1 procs for 1231 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815316559 -235.815524294 -235.815524294 Force two-norm initial, final = 0.269372 1.03962e-11 Force max component initial, final = 0.180473 8.62456e-12 Final line search alpha, max atom move = 1 8.62456e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.731 | 21.731 | 21.731 | 0.0 | 89.86 Neigh | 0.35495 | 0.35495 | 0.35495 | 0.0 | 1.47 Comm | 0.56009 | 0.56009 | 0.56009 | 0.0 | 2.32 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.00 Modify | 0.003366 | 0.003366 | 0.003366 | 0.0 | 0.01 Other | | 1.534 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 54258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54258 -235.80697 -235.80697 9.0027703 -27.412739 21.100433 33.320617 -235.80697 0 54300 -235.80701 -235.80701 -2.1782024 -4.4361753 1.0951171 -3.193549 -235.80701 0 54400 -235.80701 -235.80701 0.054413695 -0.12725038 -0.051769876 0.34226134 -235.80701 0 54500 -235.80701 -235.80701 -0.48742505 -0.65785363 -0.67441736 -0.13000415 -235.80701 0 54600 -235.80701 -235.80701 0.38933144 0.2094567 0.28629016 0.67224746 -235.80701 0 54700 -235.80701 -235.80701 0.056241425 0.061641689 0.036371846 0.070710742 -235.80701 0 54800 -235.80701 -235.80701 -0.0077066277 0.008076248 0.012090956 -0.043287087 -235.80701 0 54900 -235.80701 -235.80701 -0.0068243888 -0.010270899 -0.013422015 0.0032197473 -235.80701 0 55000 -235.80701 -235.80701 9.5465499e-07 -1.5505035e-05 -2.2777088e-05 4.1146089e-05 -235.80701 0 55100 -235.80701 -235.80701 -3.3631656e-09 -4.4673268e-09 -1.0533628e-08 4.9114584e-09 -235.80701 0 55161 -235.80701 -235.80701 -1.2108058e-09 8.1548211e-09 1.8344848e-09 -1.3621723e-08 -235.80701 0 Loop time of 17.5314 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.806971527 -235.807009942 -235.807009942 Force two-norm initial, final = 0.106365 3.60747e-11 Force max component initial, final = 0.0725609 2.96631e-11 Final line search alpha, max atom move = 1 2.96631e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.121 | 16.121 | 16.121 | 0.0 | 91.95 Neigh | 0.086647 | 0.086647 | 0.086647 | 0.0 | 0.49 Comm | 0.39073 | 0.39073 | 0.39073 | 0.0 | 2.23 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0023346 | 0.0023346 | 0.0023346 | 0.0 | 0.01 Other | | 0.9303 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 55161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55161 -235.81205 -235.81205 -5.3250165 15.989264 -12.020722 -19.943592 -235.81205 0 55200 -235.81207 -235.81207 0.49804878 0.20402433 1.6610287 -0.37090674 -235.81207 0 55300 -235.81207 -235.81207 0.1816864 -0.41685726 0.89712778 0.064788695 -235.81207 0 55400 -235.81207 -235.81207 -0.10864025 -0.21784776 0.023296034 -0.13136902 -235.81207 0 55500 -235.81207 -235.81207 -0.0095697587 0.075457314 -0.10364663 -0.0005199555 -235.81207 0 55600 -235.81207 -235.81207 0.0028523179 -0.020699845 -0.0026760884 0.031932887 -235.81207 0 55700 -235.81207 -235.81207 -0.0072270157 -0.0040126103 -0.0019069528 -0.015761484 -235.81207 0 55800 -235.81207 -235.81207 0.0079491667 0.00974668 0.015189592 -0.0010887721 -235.81207 0 55900 -235.81207 -235.81207 0.0060184227 0.0091501169 0.0066147268 0.0022904243 -235.81207 0 56000 -235.81207 -235.81207 6.4475935e-05 -7.3021509e-05 -1.7029792e-05 0.00028347911 -235.81207 0 56100 -235.81207 -235.81207 5.9140773e-08 -7.1637619e-07 1.5930108e-06 -6.9921234e-07 -235.81207 0 56200 -235.81207 -235.81207 7.6881166e-09 3.3389018e-08 -1.6857161e-08 6.5324925e-09 -235.81207 0 56273 -235.81207 -235.81207 -4.8048299e-10 5.9702139e-10 -1.3981121e-09 -6.4035823e-10 -235.81207 0 Loop time of 22.0401 on 1 procs for 1112 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 = -235.812052839 -235.812070303 -235.812070303 Force two-norm initial, final = 0.0628507 3.76742e-12 Force max component initial, final = 0.0434313 3.04468e-12 Final line search alpha, max atom move = 1 3.04468e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.082 | 20.082 | 20.082 | 0.0 | 91.11 Neigh | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.49 Comm | 0.51295 | 0.51295 | 0.51295 | 0.0 | 2.33 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.09 Other | | 1.318 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56273 -235.83016 -235.83016 -19.078123 58.46431 -44.634328 -71.06435 -235.83016 0 56300 -235.83029 -235.83029 -10.972364 -17.513433 -12.899951 -2.5037086 -235.83029 0 56400 -235.83031 -235.83031 0.024131981 -0.0074515446 0.065545245 0.014302244 -235.83031 0 56500 -235.83031 -235.83031 0.021756899 0.14080956 0.11630196 -0.19184082 -235.83031 0 56600 -235.83031 -235.83031 0.009515897 0.035467398 0.036949316 -0.043869023 -235.83031 0 56700 -235.83031 -235.83031 0.038302027 0.13619416 -0.064438299 0.04315022 -235.83031 0 56800 -235.83031 -235.83031 0.0019198859 0.014749474 -0.0078579046 -0.0011319121 -235.83031 0 56900 -235.83031 -235.83031 0.00018993545 0.00068979537 -0.00021252042 9.2531405e-05 -235.83031 0 57000 -235.83031 -235.83031 3.8188683e-07 -3.966287e-05 -3.3224798e-05 7.4033328e-05 -235.83031 0 57100 -235.83031 -235.83031 -4.7567004e-10 1.9972627e-09 -8.8032467e-09 5.3789739e-09 -235.83031 0 57105 -235.83031 -235.83031 1.1711898e-09 -9.6639081e-08 9.9372113e-08 7.8053742e-10 -235.83031 0 Loop time of 16.6828 on 1 procs for 832 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 = -235.830156423 -235.830307908 -235.830307908 Force two-norm initial, final = 0.225896 3.02613e-10 Force max component initial, final = 0.154755 2.16402e-10 Final line search alpha, max atom move = 1 2.16402e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.25 | 15.25 | 15.25 | 0.0 | 91.41 Neigh | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.93 Comm | 0.28168 | 0.28168 | 0.28168 | 0.0 | 1.69 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.034905 | 0.034905 | 0.034905 | 0.0 | 0.21 Other | | 0.9608 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57105 -235.85982 -235.85982 -30.076014 99.317942 -75.302943 -114.24304 -235.85982 0 57200 -235.86021 -235.86021 -0.83826508 1.4955333 -1.9837916 -2.0265369 -235.86021 0 57300 -235.86022 -235.86022 -0.15844779 -0.90239011 0.3382065 0.088840237 -235.86022 0 57400 -235.86022 -235.86022 0.628145 -0.062425254 0.58838821 1.358472 -235.86022 0 57500 -235.86022 -235.86022 0.22357909 0.40793868 0.18608734 0.076711257 -235.86022 0 57600 -235.86022 -235.86022 -0.038309925 -0.046589148 -0.089687572 0.021346943 -235.86022 0 57700 -235.86022 -235.86022 -0.0031462014 0.00011521289 -0.0047145879 -0.0048392292 -235.86022 0 57800 -235.86022 -235.86022 0.00023302318 0.0010807911 0.00027259882 -0.00065432036 -235.86022 0 57900 -235.86022 -235.86022 1.4361796e-08 1.4625313e-08 1.4656576e-08 1.38035e-08 -235.86022 0 57904 -235.86022 -235.86022 7.2168091e-09 1.1122933e-08 6.9840152e-09 3.543479e-09 -235.86022 0 Loop time of 16.4805 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 = -235.859822147 -235.860217009 -235.860217009 Force two-norm initial, final = 0.373135 5.06865e-11 Force max component initial, final = 0.248773 2.42156e-11 Final line search alpha, max atom move = 1 2.42156e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.819 | 14.819 | 14.819 | 0.0 | 89.92 Neigh | 0.59549 | 0.59549 | 0.59549 | 0.0 | 3.61 Comm | 0.3858 | 0.3858 | 0.3858 | 0.0 | 2.34 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018282 | 0.018282 | 0.018282 | 0.0 | 0.11 Other | | 0.6614 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57904 -235.89837 -235.89837 -39.12758 135.59632 -105.32812 -147.65094 -235.89837 0 58000 -235.89904 -235.89904 -0.37318196 1.779181 -1.2695574 -1.6291694 -235.89904 0 58100 -235.89904 -235.89904 0.38314065 -0.054184948 0.58245952 0.62114737 -235.89904 0 58200 -235.89904 -235.89904 -0.20113643 -0.14514709 -0.15386313 -0.30439908 -235.89904 0 58300 -235.89904 -235.89904 -0.079826597 0.12495081 -0.010913502 -0.3535171 -235.89904 0 58400 -235.89904 -235.89904 -0.055569611 -0.06556325 -0.047131047 -0.054014536 -235.89904 0 58500 -235.89904 -235.89904 -0.0052600746 0.0044603519 -0.0099170214 -0.010323554 -235.89904 0 58600 -235.89904 -235.89904 -0.030488236 -0.033134006 -0.034769762 -0.02356094 -235.89904 0 58656 -235.89904 -235.89904 -0.00035537847 -0.0025895603 -0.00051792093 0.0020413458 -235.89904 0 Loop time of 15.5041 on 1 procs for 752 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 = -235.898373677 -235.899042024 -235.899042024 Force two-norm initial, final = 0.499239 1.5521e-05 Force max component initial, final = 0.321496 5.63678e-06 Final line search alpha, max atom move = 1 5.63678e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 89.57 Neigh | 0.4589 | 0.4589 | 0.4589 | 0.0 | 2.96 Comm | 0.37349 | 0.37349 | 0.37349 | 0.0 | 2.41 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 0.01 Other | | 0.7816 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 58656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58656 -235.94176 -235.94176 -43.176881 166.78716 -132.73574 -163.58206 -235.94176 0 58700 -235.94257 -235.94257 -0.95542948 -2.6858728 -16.272282 16.091867 -235.94257 0 58800 -235.94262 -235.94262 -0.14220735 -0.16513407 0.064173805 -0.32566178 -235.94262 0 58900 -235.94262 -235.94262 0.013924587 -0.067155788 0.042823251 0.066106299 -235.94262 0 59000 -235.94262 -235.94262 -0.013462063 -0.015313097 -0.011254591 -0.013818502 -235.94262 0 59100 -235.94262 -235.94262 0.00020003211 0.00017577901 0.00028787039 0.00013644692 -235.94262 0 59101 -235.94262 -235.94262 -0.00021816856 -0.00053718402 0.00033800377 -0.00045532544 -235.94262 0 Loop time of 9.52451 on 1 procs for 445 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 = -235.941764014 -235.942618172 -235.942618172 Force two-norm initial, final = 0.591478 1.77872e-06 Force max component initial, final = 0.363128 1.16911e-06 Final line search alpha, max atom move = 1 1.16911e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4144 | 8.4144 | 8.4144 | 0.0 | 88.34 Neigh | 0.48701 | 0.48701 | 0.48701 | 0.0 | 5.11 Comm | 0.19965 | 0.19965 | 0.19965 | 0.0 | 2.10 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.02 Other | | 0.4217 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59101 -235.98439 -235.98439 -41.751924 190.58763 -156.98012 -158.86329 -235.98439 0 59200 -235.98524 -235.98524 6.1373165 6.6164996 6.6068108 5.188639 -235.98524 0 59300 -235.98525 -235.98525 0.17628689 -0.39796406 -0.43955163 1.3663764 -235.98525 0 59400 -235.98525 -235.98525 0.56328457 0.26310856 0.64648659 0.78025855 -235.98525 0 59500 -235.98525 -235.98525 -0.04325111 0.023592525 -0.18792304 0.034577185 -235.98525 0 59600 -235.98525 -235.98525 -0.084378809 -0.11575505 0.058923699 -0.19630507 -235.98525 0 59700 -235.98525 -235.98525 0.087901727 0.080228053 0.10292504 0.080552089 -235.98525 0 59800 -235.98525 -235.98525 -0.019475414 0.0061637206 -0.048350991 -0.016238972 -235.98525 0 59832 -235.98525 -235.98525 -0.0021251899 -0.0020311183 -0.0019704801 -0.0023739712 -235.98525 0 Loop time of 14.9427 on 1 procs for 731 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 = -235.984393782 -235.985247684 -235.985247684 Force two-norm initial, final = 0.644842 1.13069e-05 Force max component initial, final = 0.414902 5.16848e-06 Final line search alpha, max atom move = 1 5.16848e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.442 | 13.442 | 13.442 | 0.0 | 89.96 Neigh | 0.41189 | 0.41189 | 0.41189 | 0.0 | 2.76 Comm | 0.24342 | 0.24342 | 0.24342 | 0.0 | 1.63 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.034537 | 0.034537 | 0.034537 | 0.0 | 0.23 Other | | 0.8105 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59832 -236.01922 -236.01922 -34.575161 202.84398 -176.39169 -130.17776 -236.01922 0 59900 -236.01984 -236.01984 -0.72496395 1.2228513 -0.6258377 -2.7719055 -236.01984 0 60000 -236.01985 -236.01985 0.12284196 -0.044979165 -0.0062550483 0.4197601 -236.01985 0 60100 -236.01985 -236.01985 0.21718382 0.011451319 0.12868738 0.51141276 -236.01985 0 60200 -236.01985 -236.01985 -0.22194041 -0.21280945 -0.10617835 -0.34683344 -236.01985 0 60300 -236.01985 -236.01985 -0.035233236 -0.018137443 -0.060286118 -0.027276145 -236.01985 0 60400 -236.01985 -236.01985 0.019989484 0.00046269092 0.076939654 -0.017433894 -236.01985 0 60500 -236.01985 -236.01985 -0.037509694 -0.013874323 -0.046319723 -0.052335036 -236.01985 0 60600 -236.01985 -236.01985 0.014914472 0.017813864 0.016717688 0.010211863 -236.01985 0 60700 -236.01985 -236.01985 1.9798506e-05 3.0283532e-05 2.2453026e-05 6.6589614e-06 -236.01985 0 60730 -236.01985 -236.01985 3.2384864e-06 -8.4674259e-06 -7.9265156e-06 2.6109401e-05 -236.01985 0 Loop time of 18.5056 on 1 procs for 898 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 = -236.019215586 -236.019852411 -236.019852411 Force two-norm initial, final = 0.65387 6.34302e-08 Force max component initial, final = 0.441539 5.68375e-08 Final line search alpha, max atom move = 1 5.68375e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.479 | 16.479 | 16.479 | 0.0 | 89.05 Neigh | 0.58347 | 0.58347 | 0.58347 | 0.0 | 3.15 Comm | 0.30787 | 0.30787 | 0.30787 | 0.0 | 1.66 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.01877 | 0.01877 | 0.01877 | 0.0 | 0.10 Other | | 1.116 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60730 -236.03822 -236.03822 -18.201766 203.43812 -188.64656 -69.396854 -236.03822 0 60800 -236.03852 -236.03852 0.84888055 0.42448081 2.5631231 -0.44096225 -236.03852 0 60900 -236.03853 -236.03853 -0.60840878 1.5374644 -1.6350152 -1.7276755 -236.03853 0 61000 -236.03853 -236.03853 0.26117721 -0.30988779 -0.13943439 1.2328538 -236.03853 0 61100 -236.03853 -236.03853 0.17873227 0.088702738 -0.0047508352 0.45224491 -236.03853 0 61200 -236.03853 -236.03853 -0.01624291 -0.028606653 -0.012292349 -0.007829727 -236.03853 0 61300 -236.03853 -236.03853 0.00074454702 0.00193389 0.0029338752 -0.0026341241 -236.03853 0 61400 -236.03853 -236.03853 0.0023570605 -0.00011950006 -0.0014071714 0.008597853 -236.03853 0 61409 -236.03853 -236.03853 0.002247495 0.0032569606 0.0046018931 -0.0011163687 -236.03853 0 Loop time of 13.9753 on 1 procs for 679 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 = -236.038219246 -236.038526517 -236.038526517 Force two-norm initial, final = 0.623712 1.36223e-05 Force max component initial, final = 0.442796 1.00192e-05 Final line search alpha, max atom move = 1 1.00192e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.679 | 12.679 | 12.679 | 0.0 | 90.73 Neigh | 0.31285 | 0.31285 | 0.31285 | 0.0 | 2.24 Comm | 0.31225 | 0.31225 | 0.31225 | 0.0 | 2.23 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0019245 | 0.0019245 | 0.0019245 | 0.0 | 0.01 Other | | 0.6687 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 61409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61409 -236.03351 -236.03351 4.5909043 188.40045 -192.48795 17.860208 -236.03351 0 61500 -236.03369 -236.03369 0.45294405 0.65565623 0.4364314 0.26674452 -236.03369 0 61600 -236.03369 -236.03369 -0.35188597 -0.085788271 -0.50231885 -0.46755079 -236.03369 0 61700 -236.03369 -236.03369 -0.21031901 -0.97634156 0.68921512 -0.3438306 -236.03369 0 61800 -236.03369 -236.03369 -0.026499152 -0.14403211 -0.22923258 0.29376723 -236.03369 0 61900 -236.03369 -236.03369 0.10218204 0.12803601 0.29883663 -0.1203265 -236.03369 0 62000 -236.03369 -236.03369 -0.10718817 -0.17298497 -0.14529298 -0.0032865613 -236.03369 0 62100 -236.03369 -236.03369 0.018263333 0.022010135 0.011956982 0.02082288 -236.03369 0 62200 -236.03369 -236.03369 -0.00038499039 -0.0012811776 0.00041505819 -0.00028885177 -236.03369 0 62300 -236.03369 -236.03369 -6.1948232e-07 4.0763195e-06 6.9281351e-06 -1.2862902e-05 -236.03369 0 62400 -236.03369 -236.03369 -2.6691879e-09 1.2392319e-07 -9.9284565e-08 -3.2646191e-08 -236.03369 0 62500 -236.03369 -236.03369 -3.196445e-09 -4.5329205e-08 -1.7631709e-08 5.3371578e-08 -236.03369 0 62514 -236.03369 -236.03369 -1.1560152e-08 -1.4571884e-08 -6.8008227e-09 -1.330775e-08 -236.03369 0 Loop time of 22.3411 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 = -236.033508356 -236.033691147 -236.033691147 Force two-norm initial, final = 0.587807 4.80261e-11 Force max component initial, final = 0.418944 3.17044e-11 Final line search alpha, max atom move = 1 3.17044e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.681 | 20.681 | 20.681 | 0.0 | 92.57 Neigh | 0.086964 | 0.086964 | 0.086964 | 0.0 | 0.39 Comm | 0.34093 | 0.34093 | 0.34093 | 0.0 | 1.53 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.019439 | 0.019439 | 0.019439 | 0.0 | 0.09 Other | | 1.212 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62514 -235.99917 -235.99917 34.698918 158.79635 -186.98693 132.28733 -235.99917 0 62600 -235.9998 -235.9998 -0.50999404 -1.0738492 -0.030328795 -0.42580412 -235.9998 0 62700 -235.99981 -235.99981 -0.59143791 -1.8544521 1.225343 -1.1452046 -235.99981 0 62800 -235.99981 -235.99981 0.31503428 0.22330957 0.48393471 0.23785855 -235.99981 0 62900 -235.99981 -235.99981 -0.11515505 0.27295928 -0.14065699 -0.47776745 -235.99981 0 63000 -235.99981 -235.99981 0.043900784 0.12041639 -0.038306883 0.049592848 -235.99981 0 63100 -235.99981 -235.99981 -0.03151619 -0.10497531 -0.040255882 0.050682627 -235.99981 0 63200 -235.99981 -235.99981 0.021120518 0.049131048 0.078938806 -0.064708301 -235.99981 0 63300 -235.99981 -235.99981 0.0045014005 -0.018247561 -0.0079127618 0.039664524 -235.99981 0 63400 -235.99981 -235.99981 0.034887197 0.031296016 0.040145539 0.033220036 -235.99981 0 63500 -235.99981 -235.99981 0.0012376749 0.00073815749 0.00095052849 0.0020243388 -235.99981 0 63600 -235.99981 -235.99981 -1.4597588e-06 -0.00024377323 0.00024699262 -7.5986694e-06 -235.99981 0 63700 -235.99981 -235.99981 1.6298467e-07 -2.4652758e-08 -6.1085371e-08 5.7469212e-07 -235.99981 0 63750 -235.99981 -235.99981 -4.8203216e-09 1.1950119e-08 5.9506478e-09 -3.2361732e-08 -235.99981 0 Loop time of 25.251 on 1 procs for 1236 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 = -235.999167671 -235.999809705 -235.999809705 Force two-norm initial, final = 0.611016 7.6714e-11 Force max component initial, final = 0.40697 7.0429e-11 Final line search alpha, max atom move = 1 7.0429e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.988 | 22.988 | 22.988 | 0.0 | 91.04 Neigh | 0.43051 | 0.43051 | 0.43051 | 0.0 | 1.70 Comm | 0.43171 | 0.43171 | 0.43171 | 0.0 | 1.71 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.00 Modify | 0.0033386 | 0.0033386 | 0.0033386 | 0.0 | 0.01 Other | | 1.397 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 63750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63750 -235.93302 -235.93302 65.789667 115.29759 -173.01742 255.08883 -235.93302 0 63800 -235.93486 -235.93486 1.1342706 -18.630857 6.1724348 15.861234 -235.93486 0 63900 -235.93495 -235.93495 -0.77629081 -0.39259001 -2.0731075 0.13682507 -235.93495 0 64000 -235.93496 -235.93496 -0.47893276 -0.14292993 -1.129457 -0.16441139 -235.93496 0 64100 -235.93496 -235.93496 0.19642138 -0.42203949 0.40728617 0.60401747 -235.93496 0 64200 -235.93496 -235.93496 0.062701001 0.19094059 -0.036813545 0.033975956 -235.93496 0 64300 -235.93496 -235.93496 0.10627227 0.18471575 0.059278508 0.074822558 -235.93496 0 64400 -235.93496 -235.93496 0.038032837 0.049664534 0.0040438286 0.060390148 -235.93496 0 64500 -235.93496 -235.93496 0.0096193619 0.0067598158 0.013005369 0.009092901 -235.93496 0 64600 -235.93496 -235.93496 0.0098085936 -0.0057173774 0.0033421404 0.031801018 -235.93496 0 64700 -235.93496 -235.93496 0.0030268702 0.0055224043 0.00074323262 0.0028149738 -235.93496 0 64800 -235.93496 -235.93496 0.0043445491 0.0045833014 0.0077023085 0.00074803742 -235.93496 0 64804 -235.93496 -235.93496 0.0040610229 0.004988298 0.0089352942 -0.0017405234 -235.93496 0 Loop time of 22.2272 on 1 procs for 1054 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 = -235.933016028 -235.934962876 -235.934962876 Force two-norm initial, final = 0.729683 2.41947e-05 Force max component initial, final = 0.555235 1.94574e-05 Final line search alpha, max atom move = 1 1.94574e-05 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.677 | 19.677 | 19.677 | 0.0 | 88.53 Neigh | 0.87619 | 0.87619 | 0.87619 | 0.0 | 3.94 Comm | 0.44753 | 0.44753 | 0.44753 | 0.0 | 2.01 Output | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.00 Modify | 0.0032067 | 0.0032067 | 0.0032067 | 0.0 | 0.01 Other | | 1.222 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 126 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 : 64804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64804 -235.83755 -235.83755 96.274332 63.653397 -152.5191 377.6887 -235.83755 0 64900 -235.84148 -235.84148 -7.8297397 -2.7461671 -10.797137 -9.9459153 -235.84148 0 65000 -235.84151 -235.84151 -1.434993 0.58194361 -1.7376042 -3.1493184 -235.84151 0 65100 -235.84151 -235.84151 -0.51088281 -0.6227715 -0.25955684 -0.65032008 -235.84151 0 65200 -235.84151 -235.84151 0.032291765 0.1033324 -0.046908723 0.040451619 -235.84151 0 65300 -235.84151 -235.84151 -0.093012098 0.012033332 -0.085891943 -0.20517768 -235.84151 0 65400 -235.84151 -235.84151 -0.066583723 -0.057805115 -0.07981685 -0.062129205 -235.84151 0 65500 -235.84151 -235.84151 -0.0071601157 0.0050452082 -0.0024074734 -0.024118082 -235.84151 0 65541 -235.84151 -235.84151 0.013742937 0.019261463 -0.0041734326 0.02614078 -235.84151 0 Loop time of 15.9125 on 1 procs for 737 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 = -235.837554556 -235.841513684 -235.841513684 Force two-norm initial, final = 0.920155 8.31834e-05 Force max component initial, final = 0.822217 5.68972e-05 Final line search alpha, max atom move = 1 5.68972e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.817 | 13.817 | 13.817 | 0.0 | 86.83 Neigh | 0.96637 | 0.96637 | 0.96637 | 0.0 | 6.07 Comm | 0.37014 | 0.37014 | 0.37014 | 0.0 | 2.33 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.018703 | 0.018703 | 0.018703 | 0.0 | 0.12 Other | | 0.7399 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 130 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 : 65541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65541 -235.71929 -235.71929 121.39057 10.340326 -128.47753 482.30892 -235.71929 0 65600 -235.7251 -235.7251 11.401974 -56.405447 23.474538 67.136831 -235.7251 0 65700 -235.72544 -235.72544 -0.71640151 -2.5349587 -0.73839734 1.1241515 -235.72544 0 65800 -235.72544 -235.72544 0.26574087 0.51649983 0.19655592 0.084166863 -235.72544 0 65900 -235.72544 -235.72544 -0.37152755 -0.083682264 -0.60606963 -0.42483074 -235.72544 0 66000 -235.72544 -235.72544 -0.012857268 -0.0037421214 -0.11011162 0.075281936 -235.72544 0 66100 -235.72544 -235.72544 -0.0071487976 -0.015260787 0.0024389539 -0.0086245595 -235.72544 0 66200 -235.72544 -235.72544 -0.0076854165 -0.015749127 -0.0012728504 -0.0060342721 -235.72544 0 66300 -235.72544 -235.72544 -0.00021985596 -0.0043391837 -0.0090273748 0.012706991 -235.72544 0 66400 -235.72544 -235.72544 -2.690121e-07 1.1808751e-06 -1.5743549e-06 -4.1355644e-07 -235.72544 0 66500 -235.72544 -235.72544 9.694131e-08 -1.5543499e-07 -4.5148397e-07 8.9774289e-07 -235.72544 0 66600 -235.72544 -235.72544 -1.2301024e-08 3.9121284e-09 -2.3366519e-08 -1.7448682e-08 -235.72544 0 66641 -235.72544 -235.72544 -2.2963752e-10 1.2586613e-08 -3.4846401e-09 -9.7908857e-09 -235.72544 0 Loop time of 22.9484 on 1 procs for 1100 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 = -235.719289609 -235.725439941 -235.725439941 Force two-norm initial, final = 1.11682 3.57308e-11 Force max component initial, final = 1.05021 2.74174e-11 Final line search alpha, max atom move = 1 2.74174e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.435 | 20.435 | 20.435 | 0.0 | 89.05 Neigh | 0.67837 | 0.67837 | 0.67837 | 0.0 | 2.96 Comm | 0.48212 | 0.48212 | 0.48212 | 0.0 | 2.10 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.01959 | 0.01959 | 0.01959 | 0.0 | 0.09 Other | | 1.333 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 101 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 : 66641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66641 -235.58687 -235.58687 139.58112 -37.042385 -103.39147 559.1772 -235.58687 0 66700 -235.59456 -235.59456 -25.905631 -83.628132 -0.17195912 6.0831978 -235.59456 0 66800 -235.59476 -235.59476 0.99441474 1.7089305 -1.0527443 2.327058 -235.59476 0 66900 -235.59477 -235.59477 -0.77806649 -0.97427542 -1.7489943 0.38907023 -235.59477 0 67000 -235.59477 -235.59477 0.27875507 0.45073121 0.20296123 0.18257277 -235.59477 0 67100 -235.59477 -235.59477 -0.046253706 -0.15390024 0.078882267 -0.063743142 -235.59477 0 67200 -235.59477 -235.59477 -0.095732743 -0.13883731 -0.073065298 -0.075295618 -235.59477 0 67300 -235.59477 -235.59477 -0.011617686 0.00018277664 0.027563286 -0.062599121 -235.59477 0 67400 -235.59477 -235.59477 -0.026094238 -0.045424524 -0.061279099 0.028420908 -235.59477 0 67500 -235.59477 -235.59477 -0.00073828478 -0.00011954492 -0.00020330388 -0.0018920055 -235.59477 0 67600 -235.59477 -235.59477 -2.9073444e-07 8.498862e-07 -1.4503212e-06 -2.7176833e-07 -235.59477 0 67692 -235.59477 -235.59477 -3.2161409e-08 -6.0447174e-08 -1.3037912e-08 -2.2999142e-08 -235.59477 0 Loop time of 21.925 on 1 procs for 1051 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 = -235.58687395 -235.594771442 -235.594771442 Force two-norm initial, final = 1.27524 4.1626e-10 Force max component initial, final = 1.21796 1.31729e-10 Final line search alpha, max atom move = 1 1.31729e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.434 | 19.434 | 19.434 | 0.0 | 88.64 Neigh | 0.83293 | 0.83293 | 0.83293 | 0.0 | 3.80 Comm | 0.56212 | 0.56212 | 0.56212 | 0.0 | 2.56 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0031219 | 0.0031219 | 0.0031219 | 0.0 | 0.01 Other | | 1.092 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67692 -235.44897 -235.44897 148.33202 -74.408606 -80.790592 600.19527 -235.44897 0 67700 -235.45538 -235.45538 201.12646 68.09314 439.86615 95.420073 -235.45538 0 67800 -235.45771 -235.45771 -1.0817974 -1.0760078 -1.9683018 -0.20108268 -235.45771 0 67900 -235.45777 -235.45777 0.91542257 1.7104379 -0.88805655 1.9238864 -235.45777 0 68000 -235.45777 -235.45777 -0.0043014816 -0.014207482 -0.029947592 0.03125063 -235.45777 0 68088 -235.45777 -235.45777 0.022784377 0.020218712 0.015844103 0.032290316 -235.45777 0 Loop time of 8.88738 on 1 procs for 396 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 = -235.448969803 -235.457772051 -235.457772051 Force two-norm initial, final = 1.36525 0.0001215 Force max component initial, final = 1.30777 7.03441e-05 Final line search alpha, max atom move = 1 7.03441e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3194 | 7.3194 | 7.3194 | 0.0 | 82.36 Neigh | 0.86979 | 0.86979 | 0.86979 | 0.0 | 9.79 Comm | 0.21493 | 0.21493 | 0.21493 | 0.0 | 2.42 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.4819 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68088 -235.31294 -235.31294 149.83506 -100.41728 -60.926822 610.84928 -235.31294 0 68100 -235.31988 -235.31988 -13.551539 -10.316582 -33.813548 3.4755132 -235.31988 0 68200 -235.3217 -235.3217 -2.0849487 -5.8552966 4.2635245 -4.6630741 -235.3217 0 68300 -235.32174 -235.32174 -0.1552744 0.37946769 -1.7582026 0.91291174 -235.32174 0 68400 -235.32174 -235.32174 0.54908379 2.6765408 -1.3368158 0.30752638 -235.32174 0 68500 -235.32174 -235.32174 -0.028260743 -0.13464805 0.01095587 0.038909953 -235.32174 0 68600 -235.32174 -235.32174 -0.011049557 0.012798075 -0.017490947 -0.028455799 -235.32174 0 68700 -235.32174 -235.32174 -0.00042695552 0.00084171077 -0.0025906415 0.00046806412 -235.32174 0 68779 -235.32174 -235.32174 0.00010243488 2.6461522e-05 0.00014738775 0.00013345538 -235.32174 0 Loop time of 14.9663 on 1 procs for 691 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 = -235.312935043 -235.321744539 -235.321744539 Force two-norm initial, final = 1.39116 4.40507e-07 Force max component initial, final = 1.33152 3.21395e-07 Final line search alpha, max atom move = 1 3.21395e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 85.91 Neigh | 1.0519 | 1.0519 | 1.0519 | 0.0 | 7.03 Comm | 0.32798 | 0.32798 | 0.32798 | 0.0 | 2.19 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 0.01 Other | | 0.7272 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68779 -235.18439 -235.18439 143.83615 -114.57341 -45.630161 591.71203 -235.18439 0 68800 -235.19138 -235.19138 -35.056497 -27.083271 -28.053571 -50.032649 -235.19138 0 68900 -235.19242 -235.19242 -2.0625981 -7.4650309 5.7796088 -4.5023723 -235.19242 0 69000 -235.19245 -235.19245 -0.75349793 0.96259244 -1.87477 -1.3483162 -235.19245 0 69100 -235.19246 -235.19246 -0.094782007 0.17354492 -0.45822882 0.00033787868 -235.19246 0 69200 -235.19246 -235.19246 0.45346598 0.22595324 0.85003516 0.28440953 -235.19246 0 69300 -235.19246 -235.19246 -0.12636176 -0.42125165 -0.016552563 0.05871893 -235.19246 0 69400 -235.19246 -235.19246 -0.0098361375 0.22727837 0.12331171 -0.38009849 -235.19246 0 69500 -235.19246 -235.19246 -0.17989957 -0.53005238 -0.35430322 0.34465689 -235.19246 0 69600 -235.19246 -235.19246 0.0015468129 0.0028965245 -0.0033825772 0.0051264914 -235.19246 0 69700 -235.19246 -235.19246 -3.0014025e-05 -0.00011619158 1.312742e-05 1.3022091e-05 -235.19246 0 69783 -235.19246 -235.19246 -2.8437579e-08 9.3790493e-07 -1.6426906e-06 6.1947293e-07 -235.19246 0 Loop time of 21.0646 on 1 procs for 1004 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 = -235.184386071 -235.192456169 -235.192456169 Force two-norm initial, final = 1.35126 6.79034e-09 Force max component initial, final = 1.29034 3.58348e-09 Final line search alpha, max atom move = 1 3.58348e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.398 | 18.398 | 18.398 | 0.0 | 87.34 Neigh | 1.0226 | 1.0226 | 1.0226 | 0.0 | 4.85 Comm | 0.55742 | 0.55742 | 0.55742 | 0.0 | 2.65 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.018988 | 0.018988 | 0.018988 | 0.0 | 0.09 Other | | 1.067 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69783 -235.06726 -235.06726 133.10201 -117.96525 -33.260375 550.53164 -235.06726 0 69800 -235.07301 -235.07301 -14.496941 -15.247976 -19.881829 -8.3610185 -235.07301 0 69900 -235.07397 -235.07397 1.9937538 -6.9973174 1.4422388 11.53634 -235.07397 0 70000 -235.07411 -235.07411 0.12342922 1.5720784 -1.2683976 0.066606829 -235.07411 0 70100 -235.07411 -235.07411 -0.80453637 -2.0724692 -0.037669556 -0.30347034 -235.07411 0 70200 -235.07412 -235.07412 0.030618326 -0.027362473 0.11188255 0.0073348966 -235.07412 0 70300 -235.07412 -235.07412 -0.0043570458 0.012705822 0.017282343 -0.043059302 -235.07412 0 70361 -235.07412 -235.07412 -0.0056900484 -0.011155081 -0.0035463732 -0.0023686906 -235.07412 0 Loop time of 12.7308 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 = -235.067256918 -235.074116303 -235.074116303 Force two-norm initial, final = 1.26049 3.49339e-05 Force max component initial, final = 1.20104 2.43498e-05 Final line search alpha, max atom move = 1 2.43498e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 85.56 Neigh | 1.0008 | 1.0008 | 1.0008 | 0.0 | 7.86 Comm | 0.25067 | 0.25067 | 0.25067 | 0.0 | 1.97 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.14 Other | | 0.568 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 144 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 : 70361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70361 -234.96416 -234.96416 119.06009 -113.15971 -23.820479 494.16046 -234.96416 0 70400 -234.96926 -234.96926 -20.924464 -24.221122 -35.39714 -3.1551289 -234.96926 0 70500 -234.96957 -234.96957 -2.264885 1.3156994 -4.1943506 -3.9160038 -234.96957 0 70600 -234.96959 -234.96959 -1.764886 -2.2866959 1.2752033 -4.2831653 -234.96959 0 70700 -234.96959 -234.96959 1.2905339 1.3629033 0.64819809 1.8605004 -234.96959 0 70800 -234.9696 -234.9696 -0.048540823 -0.13615062 0.10992213 -0.11939398 -234.9696 0 70900 -234.9696 -234.9696 0.15351753 0.47727245 -0.20825182 0.19153197 -234.9696 0 71000 -234.9696 -234.9696 0.010366046 -0.1948562 0.089011628 0.13694271 -234.9696 0 71100 -234.9696 -234.9696 -0.019534977 -0.017855701 -0.024829181 -0.015920048 -234.9696 0 71200 -234.9696 -234.9696 0.00018279519 -0.00089381117 9.1366791e-05 0.00135083 -234.9696 0 71300 -234.9696 -234.9696 -0.0001135179 -0.00063661061 0.00073609244 -0.00044003553 -234.9696 0 71400 -234.9696 -234.9696 0.00014090878 0.00015842084 7.8585694e-05 0.00018571979 -234.9696 0 71445 -234.9696 -234.9696 3.1619445e-08 1.2194102e-06 -9.0819647e-07 -2.1635539e-07 -234.9696 0 Loop time of 22.7607 on 1 procs for 1084 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 = -234.964163847 -234.969596784 -234.969596784 Force two-norm initial, final = 1.13379 1.14726e-08 Force max component initial, final = 1.07849 2.6627e-09 Final line search alpha, max atom move = 1 2.6627e-09 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.855 | 19.855 | 19.855 | 0.0 | 87.23 Neigh | 1.0325 | 1.0325 | 1.0325 | 0.0 | 4.54 Comm | 0.56889 | 0.56889 | 0.56889 | 0.0 | 2.50 Output | 0.016855 | 0.016855 | 0.016855 | 0.0 | 0.07 Modify | 0.0028796 | 0.0028796 | 0.0028796 | 0.0 | 0.01 Other | | 1.285 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 155 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71445 -234.87671 -234.87671 101.96123 -102.06933 -16.288409 424.24144 -234.87671 0 71500 -234.88056 -234.88056 1.6140051 2.8895527 -1.0007483 2.9532109 -234.88056 0 71600 -234.88069 -234.88069 -0.40918445 -0.58879688 -0.35774376 -0.28101271 -234.88069 0 71700 -234.88069 -234.88069 0.16171812 0.25898315 0.11853226 0.10763894 -234.88069 0 71800 -234.88069 -234.88069 0.017308284 0.0046792099 -0.017955661 0.065201304 -234.88069 0 71900 -234.88069 -234.88069 0.00058997225 0.016534234 0.015712605 -0.030476922 -234.88069 0 71962 -234.88069 -234.88069 -0.00498658 -0.0066871855 -0.0067944021 -0.0014781526 -234.88069 0 Loop time of 10.9376 on 1 procs for 517 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 = -234.876709462 -234.880694413 -234.880694413 Force two-norm initial, final = 0.975335 2.30422e-05 Force max component initial, final = 0.926233 1.48378e-05 Final line search alpha, max atom move = 1 1.48378e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5442 | 9.5442 | 9.5442 | 0.0 | 87.26 Neigh | 0.64249 | 0.64249 | 0.64249 | 0.0 | 5.87 Comm | 0.23992 | 0.23992 | 0.23992 | 0.0 | 2.19 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.01 Other | | 0.5094 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 71962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71962 -234.80579 -234.80579 81.822851 -87.729 -11.984218 345.18177 -234.80579 0 72000 -234.80828 -234.80828 -14.218062 -19.296139 -2.1572553 -21.200791 -234.80828 0 72100 -234.80842 -234.80842 2.440767 5.8041088 3.6337315 -2.1155394 -234.80842 0 72200 -234.80843 -234.80843 0.1547179 0.50286558 -0.90152005 0.86280816 -234.80843 0 72300 -234.80843 -234.80843 -0.21348784 1.1710017 -1.1257394 -0.68572579 -234.80843 0 72400 -234.80843 -234.80843 -0.28496994 -0.28035622 -0.17150177 -0.40305184 -234.80843 0 72500 -234.80843 -234.80843 -0.017545357 -0.0089546675 -0.019348815 -0.024332587 -234.80843 0 72600 -234.80843 -234.80843 0.0098100089 0.015180069 0.0060872594 0.0081626984 -234.80843 0 72606 -234.80843 -234.80843 0.0018974888 -0.0069354127 0.0050601093 0.0075677699 -234.80843 0 Loop time of 13.4403 on 1 procs for 644 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 = -234.805791384 -234.808432607 -234.808432607 Force two-norm initial, final = 0.796006 3.42635e-05 Force max component initial, final = 0.753869 1.65271e-05 Final line search alpha, max atom move = 1 1.65271e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 86.22 Neigh | 0.67865 | 0.67865 | 0.67865 | 0.0 | 5.05 Comm | 0.24095 | 0.24095 | 0.24095 | 0.0 | 1.79 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.13 Other | | 0.9143 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 72606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72606 -234.75184 -234.75184 62.709676 -68.024425 -7.8021136 263.95557 -234.75184 0 72700 -234.75338 -234.75338 -0.86711252 -0.27126384 -3.3256006 0.99552689 -234.75338 0 72800 -234.75339 -234.75339 0.29384203 0.0066893054 -0.75035078 1.6251876 -234.75339 0 72900 -234.75339 -234.75339 0.32595092 1.161411 0.46685413 -0.6504124 -234.75339 0 73000 -234.75339 -234.75339 0.025098316 -0.18669896 0.075396538 0.18659738 -234.75339 0 73100 -234.75339 -234.75339 -9.976869e-05 -0.0037166941 -0.0083122326 0.011729621 -234.75339 0 73161 -234.75339 -234.75339 -2.4133625e-05 0.00020139328 -7.3717141e-05 -0.00020007701 -234.75339 0 Loop time of 11.8851 on 1 procs for 555 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 = -234.751843794 -234.753391245 -234.753391245 Force two-norm initial, final = 0.609101 6.58369e-07 Force max component initial, final = 0.576626 4.40078e-07 Final line search alpha, max atom move = 1 4.40078e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.355 | 10.355 | 10.355 | 0.0 | 87.13 Neigh | 0.61456 | 0.61456 | 0.61456 | 0.0 | 5.17 Comm | 0.2899 | 0.2899 | 0.2899 | 0.0 | 2.44 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 0.02 Other | | 0.6233 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 73161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73161 -234.71514 -234.71514 42.652827 -47.429417 -4.5843213 179.97222 -234.71514 0 73200 -234.71583 -234.71583 2.1135771 -8.0759748 0.1541736 14.262532 -234.71583 0 73300 -234.71586 -234.71586 0.67710774 -1.7686645 1.130646 2.6693417 -234.71586 0 73400 -234.71587 -234.71587 -0.1415255 -0.32692638 -0.35618036 0.25853023 -234.71587 0 73500 -234.71587 -234.71587 -0.10080734 -0.083762186 0.16372764 -0.38238747 -234.71587 0 73600 -234.71587 -234.71587 -0.18972473 -0.17720399 -0.078789001 -0.31318121 -234.71587 0 73700 -234.71587 -234.71587 0.025039233 0.031612652 0.072807431 -0.029302383 -234.71587 0 73800 -234.71587 -234.71587 -0.00087409759 -0.0014926635 -0.00027412613 -0.00085550313 -234.71587 0 73900 -234.71587 -234.71587 -1.8212516e-05 -3.8722335e-05 7.9500249e-06 -2.3865237e-05 -234.71587 0 73914 -234.71587 -234.71587 -3.64585e-06 2.5045802e-05 -0.00010499878 6.9015426e-05 -234.71587 0 Loop time of 15.506 on 1 procs for 753 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 = -234.715137313 -234.715865564 -234.715865564 Force two-norm initial, final = 0.415897 3.803e-07 Force max component initial, final = 0.393241 2.29449e-07 Final line search alpha, max atom move = 1 2.29449e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.997 | 13.997 | 13.997 | 0.0 | 90.27 Neigh | 0.45679 | 0.45679 | 0.45679 | 0.0 | 2.95 Comm | 0.33452 | 0.33452 | 0.33452 | 0.0 | 2.16 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.034638 | 0.034638 | 0.034638 | 0.0 | 0.22 Other | | 0.6825 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 73914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73914 -234.69577 -234.69577 22.605496 -25.304961 -2.0476492 95.169099 -234.69577 0 74000 -234.69597 -234.69597 4.4048439 1.4081556 4.0527227 7.7536534 -234.69597 0 74100 -234.69598 -234.69598 -0.65399346 -0.94401619 -0.26041484 -0.75754936 -234.69598 0 74200 -234.69598 -234.69598 0.0072910952 0.072470926 -0.15102498 0.10042734 -234.69598 0 74300 -234.69598 -234.69598 -0.039216341 -0.17675049 -0.20756107 0.26666254 -234.69598 0 74396 -234.69598 -234.69598 -0.0001167158 0.00054684434 -0.00078443057 -0.00011256116 -234.69598 0 Loop time of 9.92022 on 1 procs for 482 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 = -234.695766335 -234.695980224 -234.695980224 Force two-norm initial, final = 0.220236 4.85269e-06 Force max component initial, final = 0.207975 1.71434e-06 Final line search alpha, max atom move = 1 1.71434e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8435 | 8.8435 | 8.8435 | 0.0 | 89.15 Neigh | 0.31593 | 0.31593 | 0.31593 | 0.0 | 3.18 Comm | 0.22315 | 0.22315 | 0.22315 | 0.0 | 2.25 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.5362 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74396 -234.69375 -234.69375 2.5931659 -2.616162 -0.32036024 10.71602 -234.69375 0 74400 -234.69376 -234.69376 6.7227389 10.837649 0.37629472 8.9542731 -234.69376 0 74500 -234.69377 -234.69377 0.74397395 0.12403564 0.27108182 1.8368044 -234.69377 0 74600 -234.69377 -234.69377 -0.19472548 -0.84028268 0.021995583 0.23411066 -234.69377 0 74700 -234.69377 -234.69377 -0.018269643 -0.047372762 -0.03135475 0.023918582 -234.69377 0 74800 -234.69377 -234.69377 -0.066805942 -0.10334909 -0.074516503 -0.022552239 -234.69377 0 74900 -234.69377 -234.69377 -8.7697133e-05 -0.0010901557 0.0005291223 0.00029794199 -234.69377 0 75000 -234.69377 -234.69377 5.4827264e-07 -2.3829564e-06 1.296642e-06 2.7311323e-06 -234.69377 0 75100 -234.69377 -234.69377 1.290301e-08 -4.308532e-08 -2.4830617e-08 1.0662497e-07 -234.69377 0 75200 -234.69377 -234.69377 5.1110277e-10 -1.4846261e-09 1.2728747e-09 1.7450597e-09 -234.69377 0 75219 -234.69377 -234.69377 -3.5552628e-10 6.2489043e-10 -5.4695176e-10 -1.1445175e-09 -234.69377 0 Loop time of 16.3701 on 1 procs for 823 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 = -234.693753404 -234.693768546 -234.693768546 Force two-norm initial, final = 0.0270749 5.4975e-12 Force max component initial, final = 0.0234198 2.50133e-12 Final line search alpha, max atom move = 1 2.50133e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 90.86 Neigh | 0.08536 | 0.08536 | 0.08536 | 0.0 | 0.52 Comm | 0.34448 | 0.34448 | 0.34448 | 0.0 | 2.10 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0021064 | 0.0021064 | 0.0021064 | 0.0 | 0.01 Other | | 1.063 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75219 -234.70911 -234.70911 -17.166167 18.96825 2.1045775 -72.571327 -234.70911 0 75300 -234.70924 -234.70924 5.0510616 8.4134747 4.4129934 2.3267167 -234.70924 0 75400 -234.70925 -234.70925 0.24352372 0.49951861 -0.1117714 0.34282395 -234.70925 0 75500 -234.70925 -234.70925 0.45957183 1.0328032 0.34809421 -0.0021819761 -234.70925 0 75600 -234.70925 -234.70925 -0.0037190017 -0.049008054 0.013520119 0.024330929 -234.70925 0 75700 -234.70925 -234.70925 -0.0042286492 -0.0018274951 -0.020322345 0.0094638922 -234.70925 0 75800 -234.70925 -234.70925 -0.00031239124 -3.4249753e-05 0.00051038215 -0.0014133061 -234.70925 0 75900 -234.70925 -234.70925 0.00027205966 0.00026301722 0.00034339361 0.00020976816 -234.70925 0 76000 -234.70925 -234.70925 -3.6327331e-08 4.1333767e-07 -8.4351247e-10 -5.2147615e-07 -234.70925 0 76100 -234.70925 -234.70925 4.7673772e-09 4.1778885e-09 6.4689489e-09 3.655294e-09 -234.70925 0 76200 -234.70925 -234.70925 -8.4783564e-10 -1.3275569e-09 -2.4006376e-10 -9.7588625e-10 -234.70925 0 76271 -234.70925 -234.70925 4.4462025e-10 1.1062259e-09 -1.0828111e-10 3.35916e-10 -234.70925 0 Loop time of 21.1558 on 1 procs for 1052 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 = -234.70911333 -234.709245572 -234.709245572 Force two-norm initial, final = 0.167948 2.82408e-12 Force max component initial, final = 0.158605 2.41748e-12 Final line search alpha, max atom move = 1 2.41748e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.316 | 19.316 | 19.316 | 0.0 | 91.30 Neigh | 0.2324 | 0.2324 | 0.2324 | 0.0 | 1.10 Comm | 0.46033 | 0.46033 | 0.46033 | 0.0 | 2.18 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0029671 | 0.0029671 | 0.0029671 | 0.0 | 0.01 Other | | 1.144 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 76271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76271 -234.74182 -234.74182 -36.711265 40.109619 3.8904623 -154.13388 -234.74182 0 76300 -234.74234 -234.74234 16.640687 17.495858 20.967013 11.459189 -234.74234 0 76400 -234.74238 -234.74238 -0.63157476 0.18692558 0.74221875 -2.8238686 -234.74238 0 76500 -234.74238 -234.74238 -0.18985584 -0.18452463 0.73647159 -1.1215145 -234.74238 0 76600 -234.74238 -234.74238 0.69177886 1.4051731 0.25878674 0.41137669 -234.74238 0 76700 -234.74238 -234.74238 -0.076591815 0.43690077 -0.67662686 0.0099506352 -234.74238 0 76800 -234.74238 -234.74238 -0.039625115 -0.01944449 -0.011771122 -0.087659733 -234.74238 0 76900 -234.74238 -234.74238 0.0026101357 0.0090367303 0.034922043 -0.036128366 -234.74238 0 77000 -234.74238 -234.74238 -0.00091925031 -0.0010639904 -0.0010123722 -0.00068138834 -234.74238 0 77100 -234.74238 -234.74238 2.7590798e-06 6.5220034e-06 -1.3564808e-06 3.1117167e-06 -234.74238 0 77141 -234.74238 -234.74238 8.0925855e-10 2.1182625e-08 -5.6541158e-08 3.7786308e-08 -234.74238 0 Loop time of 17.6503 on 1 procs for 870 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.741822827 -234.742381667 -234.742381667 Force two-norm initial, final = 0.355935 2.39747e-10 Force max component initial, final = 0.336841 1.23552e-10 Final line search alpha, max atom move = 1 1.23552e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.68 | 15.68 | 15.68 | 0.0 | 88.83 Neigh | 0.42947 | 0.42947 | 0.42947 | 0.0 | 2.43 Comm | 0.40597 | 0.40597 | 0.40597 | 0.0 | 2.30 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 0.01 Other | | 1.132 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 77141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77141 -234.7918 -234.7918 -55.053622 59.996859 6.8188342 -231.97656 -234.7918 0 77200 -234.79304 -234.79304 -0.37001656 0.84015215 -0.53560253 -1.4145993 -234.79304 0 77300 -234.79307 -234.79307 0.959695 0.48703525 1.9787545 0.41329522 -234.79307 0 77400 -234.79307 -234.79307 -0.37950896 -0.26496825 -0.52015473 -0.35340389 -234.79307 0 77500 -234.79307 -234.79307 0.27640582 0.26452534 0.86428191 -0.29958978 -234.79307 0 77600 -234.79307 -234.79307 0.03564583 0.010727993 0.017179968 0.079029531 -234.79307 0 77700 -234.79307 -234.79307 0.038934318 0.055219362 0.0079447895 0.053638803 -234.79307 0 77800 -234.79307 -234.79307 0.00703489 -0.0035601354 0.0051353 0.019529505 -234.79307 0 77900 -234.79307 -234.79307 -0.00017834662 0.00017071564 0.00031945146 -0.001025207 -234.79307 0 78000 -234.79307 -234.79307 -1.4172592e-06 -3.6110413e-05 3.3324089e-05 -1.4654533e-06 -234.79307 0 78100 -234.79307 -234.79307 -3.2919958e-08 5.2508055e-07 2.7099516e-07 -8.9483558e-07 -234.79307 0 78200 -234.79307 -234.79307 1.0517295e-08 1.2254959e-08 1.10114e-08 8.2855248e-09 -234.79307 0 78300 -234.79307 -234.79307 3.7630927e-09 7.0431811e-09 3.0660295e-09 1.1800674e-09 -234.79307 0 78306 -234.79307 -234.79307 6.592811e-10 1.5659612e-10 -3.6231074e-09 5.4443546e-09 -234.79307 0 Loop time of 23.6098 on 1 procs for 1165 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 = -234.79180216 -234.793073824 -234.793073824 Force two-norm initial, final = 0.535455 1.50519e-11 Force max component initial, final = 0.506892 1.18968e-11 Final line search alpha, max atom move = 1 1.18968e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.186 | 21.186 | 21.186 | 0.0 | 89.73 Neigh | 0.44195 | 0.44195 | 0.44195 | 0.0 | 1.87 Comm | 0.48896 | 0.48896 | 0.48896 | 0.0 | 2.07 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.00 Modify | 0.0030861 | 0.0030861 | 0.0030861 | 0.0 | 0.01 Other | | 1.489 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 78306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78306 -234.85882 -234.85882 -72.972178 77.680536 9.9756035 -306.57267 -234.85882 0 78400 -234.86104 -234.86104 -1.3518152 -1.8114843 -6.6494891 4.4055277 -234.86104 0 78500 -234.86107 -234.86107 0.2400102 0.88807882 -0.3618378 0.19378958 -234.86107 0 78600 -234.86107 -234.86107 0.15956593 0.52693427 -0.13491266 0.086676174 -234.86107 0 78700 -234.86107 -234.86107 -0.020721147 -0.073659699 0.01343561 -0.001939352 -234.86107 0 78800 -234.86107 -234.86107 -0.00081355641 -0.0060806511 -0.024338114 0.027978096 -234.86107 0 78900 -234.86107 -234.86107 -0.00022555365 0.00045920678 -0.0024938707 0.0013580029 -234.86107 0 79000 -234.86107 -234.86107 -0.00031257 -0.00065169986 -0.00024984672 -3.6163419e-05 -234.86107 0 79100 -234.86107 -234.86107 9.0875941e-09 7.9806895e-08 -8.3909316e-08 3.1365203e-08 -234.86107 0 79200 -234.86107 -234.86107 -1.5227864e-09 2.3974183e-09 -3.6357613e-09 -3.3300164e-09 -234.86107 0 79300 -234.86107 -234.86107 1.6102733e-08 1.4599999e-08 -9.7547759e-09 4.3462977e-08 -234.86107 0 79322 -234.86107 -234.86107 -1.1819322e-09 1.2230674e-09 -1.9450481e-09 -2.8238158e-09 -234.86107 0 Loop time of 20.8334 on 1 procs for 1016 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 = -234.858823739 -234.861071208 -234.861071208 Force two-norm initial, final = 0.70676 1.24497e-11 Force max component initial, final = 0.669765 6.16938e-12 Final line search alpha, max atom move = 1 6.16938e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 89.26 Neigh | 0.63491 | 0.63491 | 0.63491 | 0.0 | 3.05 Comm | 0.43429 | 0.43429 | 0.43429 | 0.0 | 2.08 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0028434 | 0.0028434 | 0.0028434 | 0.0 | 0.01 Other | | 1.165 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 79322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79322 -234.94246 -234.94246 -89.999982 91.871778 14.609182 -376.48091 -234.94246 0 79400 -234.94586 -234.94586 -2.4572214 -7.3879007 0.83115103 -0.81491454 -234.94586 0 79500 -234.94589 -234.94589 0.030448232 0.10857465 -0.20719941 0.18996945 -234.94589 0 79600 -234.94589 -234.94589 -0.084806169 -0.46323439 -0.19851417 0.40733005 -234.94589 0 79700 -234.94589 -234.94589 -0.077555183 0.64970833 0.055087806 -0.93746169 -234.94589 0 79800 -234.94589 -234.94589 -0.039735661 -0.17711088 0.080792789 -0.022888897 -234.94589 0 79857 -234.94589 -234.94589 -0.00010834209 0.0012643352 -0.0010293266 -0.00056003482 -234.94589 0 Loop time of 11.2236 on 1 procs for 535 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 = -234.942456934 -234.945894886 -234.945894886 Force two-norm initial, final = 0.866175 6.11017e-06 Force max component initial, final = 0.822284 2.7603e-06 Final line search alpha, max atom move = 1 2.7603e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6882 | 9.6882 | 9.6882 | 0.0 | 86.32 Neigh | 0.58215 | 0.58215 | 0.58215 | 0.0 | 5.19 Comm | 0.28845 | 0.28845 | 0.28845 | 0.0 | 2.57 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.017803 | 0.017803 | 0.017803 | 0.0 | 0.16 Other | | 0.6468 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 79857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79857 -235.04188 -235.04188 -105.48864 101.71279 19.963736 -438.14244 -235.04188 0 79900 -235.04642 -235.04642 -23.000301 -12.808277 -3.6456374 -52.546988 -235.04642 0 80000 -235.0466 -235.0466 -1.1705061 -4.033582 0.19522341 0.32684011 -235.0466 0 80100 -235.04663 -235.04663 2.1709501 2.9345636 3.1164981 0.46178875 -235.04663 0 80200 -235.04663 -235.04663 0.19936259 0.061653856 -0.62083193 1.1572658 -235.04663 0 80300 -235.04663 -235.04663 -0.30931653 -0.51849698 -0.15075844 -0.25869416 -235.04663 0 80400 -235.04663 -235.04663 -0.20678881 -0.090614225 -0.38191725 -0.14783496 -235.04663 0 80500 -235.04663 -235.04663 -0.14601774 -0.14476295 -0.23384263 -0.059447654 -235.04663 0 80600 -235.04663 -235.04663 -0.040223493 -0.088930106 -0.05762684 0.025886468 -235.04663 0 80700 -235.04663 -235.04663 -0.1771825 -0.11328342 -0.31331633 -0.10494773 -235.04663 0 80800 -235.04663 -235.04663 -0.042546542 -0.090720944 -0.013290318 -0.023628363 -235.04663 0 80900 -235.04663 -235.04663 -0.002683775 -0.002430489 -0.0067101584 0.0010893225 -235.04663 0 81000 -235.04663 -235.04663 0.00041767173 -0.002436578 -0.0019814472 0.0056710404 -235.04663 0 81100 -235.04663 -235.04663 -0.00065887485 -0.0027825527 -0.00059798533 0.0014039135 -235.04663 0 81200 -235.04663 -235.04663 -0.0015530656 -0.0026381516 -0.0026093201 0.000588275 -235.04663 0 81254 -235.04663 -235.04663 0.00037148107 -0.00028138254 0.00030331949 0.0010925062 -235.04663 0 Loop time of 28.9296 on 1 procs for 1397 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 = -235.041876396 -235.046628964 -235.046628964 Force two-norm initial, final = 1.00575 3.25222e-06 Force max component initial, final = 0.956666 2.38562e-06 Final line search alpha, max atom move = 1 2.38562e-06 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.327 | 25.327 | 25.327 | 0.0 | 87.55 Neigh | 1.1681 | 1.1681 | 1.1681 | 0.0 | 4.04 Comm | 0.72081 | 0.72081 | 0.72081 | 0.0 | 2.49 Output | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.00 Modify | 0.03644 | 0.03644 | 0.03644 | 0.0 | 0.13 Other | | 1.676 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 165 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 : 81254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81254 -235.15563 -235.15563 -117.71047 107.27636 28.240849 -488.64861 -235.15563 0 81300 -235.16125 -235.16125 -22.008054 -28.338164 -25.337571 -12.348426 -235.16125 0 81400 -235.16165 -235.16165 -3.5239606 -4.6578853 4.1297143 -10.043711 -235.16165 0 81500 -235.16169 -235.16169 -0.79230499 -0.39455493 -0.33293998 -1.6494201 -235.16169 0 81600 -235.16169 -235.16169 -0.48236562 0.11943818 -0.68718485 -0.8793502 -235.16169 0 81700 -235.16169 -235.16169 -0.030542536 -0.096490289 0.02837532 -0.02351264 -235.16169 0 81800 -235.16169 -235.16169 0.00086111156 0.0030395671 -0.0097496514 0.009293419 -235.16169 0 81900 -235.16169 -235.16169 -0.00035958649 0.0017758482 0.0029125527 -0.0057671604 -235.16169 0 82000 -235.16169 -235.16169 -1.9005999e-05 -8.3151778e-05 1.4374216e-05 1.1759565e-05 -235.16169 0 82100 -235.16169 -235.16169 4.4351681e-09 3.3762818e-08 -1.7723474e-08 -2.7338397e-09 -235.16169 0 82200 -235.16169 -235.16169 5.162721e-10 -1.3317889e-10 3.0961432e-09 -1.4141481e-09 -235.16169 0 82277 -235.16169 -235.16169 6.8602826e-10 4.9036703e-10 6.3213867e-10 9.3557908e-10 -235.16169 0 Loop time of 21.3055 on 1 procs for 1023 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 = -235.155625358 -235.16168972 -235.16168972 Force two-norm initial, final = 1.11961 4.53648e-12 Force max component initial, final = 1.06656 2.04227e-12 Final line search alpha, max atom move = 1 2.04227e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 87.04 Neigh | 1.0328 | 1.0328 | 1.0328 | 0.0 | 4.85 Comm | 0.54644 | 0.54644 | 0.54644 | 0.0 | 2.56 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0027924 | 0.0027924 | 0.0027924 | 0.0 | 0.01 Other | | 1.178 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 137 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 : 82277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82277 -235.28131 -235.28131 -127.78416 104.42579 37.5495 -525.32776 -235.28131 0 82300 -235.28753 -235.28753 -33.768603 -53.661537 0.50569499 -48.149968 -235.28753 0 82400 -235.28851 -235.28851 -8.7539126 -4.3490421 -14.456624 -7.4560716 -235.28851 0 82500 -235.28853 -235.28853 1.4567165 1.8616023 1.1447204 1.3638269 -235.28853 0 82600 -235.28853 -235.28853 -0.94529573 -0.31562843 -0.42439264 -2.0958661 -235.28853 0 82700 -235.28853 -235.28853 0.067403801 -0.29665314 0.0042426215 0.49462192 -235.28853 0 82800 -235.28853 -235.28853 0.063542592 -0.0033790691 0.22112493 -0.02711809 -235.28853 0 82900 -235.28853 -235.28853 -0.042189869 -0.057852186 -0.011733674 -0.056983747 -235.28853 0 83000 -235.28853 -235.28853 0.003077015 -0.004521864 0.028914342 -0.015161434 -235.28853 0 83100 -235.28853 -235.28853 1.3672465e-05 -4.7395511e-06 8.3877961e-06 3.7369149e-05 -235.28853 0 83200 -235.28853 -235.28853 2.6314167e-06 2.7006804e-06 2.2306675e-06 2.962902e-06 -235.28853 0 83256 -235.28853 -235.28853 2.1348267e-09 -2.05618e-09 1.1336615e-09 7.3269986e-09 -235.28853 0 Loop time of 20.5904 on 1 procs for 979 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 = -235.281311193 -235.288527638 -235.288527638 Force two-norm initial, final = 1.20014 5.09729e-11 Force max component initial, final = 1.14617 1.59883e-11 Final line search alpha, max atom move = 1 1.59883e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.884 | 17.884 | 17.884 | 0.0 | 86.86 Neigh | 1.039 | 1.039 | 1.039 | 0.0 | 5.05 Comm | 0.50385 | 0.50385 | 0.50385 | 0.0 | 2.45 Output | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.00 Modify | 0.0025964 | 0.0025964 | 0.0025964 | 0.0 | 0.01 Other | | 1.16 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 158 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 : 83256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83256 -235.41529 -235.41529 -133.90437 93.904159 50.625702 -546.24296 -235.41529 0 83300 -235.42287 -235.42287 0.97869153 4.105768 0.31881513 -1.4885085 -235.42287 0 83400 -235.42329 -235.42329 -1.2810906 -0.76065513 -3.7554145 0.67279789 -235.42329 0 83500 -235.4233 -235.4233 0.31260974 0.16292209 0.84379023 -0.068883091 -235.4233 0 83600 -235.4233 -235.4233 0.0020168164 0.48184902 -0.18388197 -0.2919166 -235.4233 0 83700 -235.4233 -235.4233 0.0063724259 0.0061231325 0.0066478917 0.0063462534 -235.4233 0 83800 -235.4233 -235.4233 0.0046777924 0.0050963195 0.0024382878 0.0064987699 -235.4233 0 83900 -235.4233 -235.4233 0.00045809897 -0.0022598175 0.0026695462 0.00096456816 -235.4233 0 83996 -235.4233 -235.4233 -8.0901666e-05 -5.4258871e-05 -6.5391208e-05 -0.00012305492 -235.4233 0 Loop time of 15.5789 on 1 procs for 740 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 = -235.415289265 -235.423298177 -235.423298177 Force two-norm initial, final = 1.24438 4.78889e-07 Force max component initial, final = 1.19132 2.68417e-07 Final line search alpha, max atom move = 1 2.68417e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.513 | 13.513 | 13.513 | 0.0 | 86.74 Neigh | 0.88044 | 0.88044 | 0.88044 | 0.0 | 5.65 Comm | 0.38585 | 0.38585 | 0.38585 | 0.0 | 2.48 Output | 0.016609 | 0.016609 | 0.016609 | 0.0 | 0.11 Modify | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.12 Other | | 0.7652 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83996 -235.55245 -235.55245 -134.44602 73.885943 67.038298 -544.26229 -235.55245 0 84000 -235.55753 -235.55753 222.47092 142.54383 357.88318 166.98576 -235.55753 0 84100 -235.56054 -235.56054 23.644371 48.382272 21.334707 1.2161341 -235.56054 0 84200 -235.56062 -235.56062 2.5347033 4.250854 1.3542528 1.9990032 -235.56062 0 84300 -235.56063 -235.56063 -0.33450496 -0.17695852 -0.82189504 -0.0046613374 -235.56063 0 84400 -235.56063 -235.56063 -0.041772606 -0.13451028 0.26603144 -0.25683898 -235.56063 0 84500 -235.56063 -235.56063 -0.14403096 -0.2644854 -0.00049410896 -0.16711338 -235.56063 0 84600 -235.56063 -235.56063 -0.050024089 -0.062897285 0.030427552 -0.11760253 -235.56063 0 84700 -235.56063 -235.56063 0.063211633 -0.28205963 0.043404007 0.42829052 -235.56063 0 84800 -235.56063 -235.56063 0.27476368 0.12090767 0.24534839 0.45803497 -235.56063 0 84900 -235.56063 -235.56063 -0.025368555 -0.037609418 0.0049776701 -0.043473916 -235.56063 0 85000 -235.56063 -235.56063 0.017268401 0.013681222 0.0066495224 0.031474459 -235.56063 0 85100 -235.56063 -235.56063 0.000553499 -0.0010683873 0.0023267308 0.00040215345 -235.56063 0 85200 -235.56063 -235.56063 1.5688817e-05 -6.1388939e-05 8.6460252e-05 2.1995139e-05 -235.56063 0 85300 -235.56063 -235.56063 -3.2863934e-08 1.9395779e-06 -1.56082e-06 -4.7734966e-07 -235.56063 0 85315 -235.56063 -235.56063 1.3008172e-08 1.9299348e-08 -4.2300315e-07 4.4272832e-07 -235.56063 0 Loop time of 27.6124 on 1 procs for 1319 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 = -235.552450836 -235.560630085 -235.560630085 Force two-norm initial, final = 1.23762 1.5494e-09 Force max component initial, final = 1.1865 9.65336e-10 Final line search alpha, max atom move = 1 9.65336e-10 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.156 | 24.156 | 24.156 | 0.0 | 87.48 Neigh | 1.2967 | 1.2967 | 1.2967 | 0.0 | 4.70 Comm | 0.57311 | 0.57311 | 0.57311 | 0.0 | 2.08 Output | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.00 Modify | 0.0037901 | 0.0037901 | 0.0037901 | 0.0 | 0.01 Other | | 1.582 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 185 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85315 -235.68599 -235.68599 -129.21121 42.567335 87.286101 -517.48706 -235.68599 0 85400 -235.69312 -235.69312 5.0979945 -6.6610544 -14.341798 36.296836 -235.69312 0 85500 -235.69349 -235.69349 3.1431321 6.6526154 6.0672267 -3.2904457 -235.69349 0 85600 -235.69357 -235.69357 0.42385181 -4.7886234 1.5787967 4.4813821 -235.69357 0 85700 -235.69357 -235.69357 0.15834877 0.55547122 0.61280313 -0.69322803 -235.69357 0 85800 -235.69357 -235.69357 -0.32114922 -0.2317293 -0.53780473 -0.19391365 -235.69357 0 85900 -235.69357 -235.69357 0.017915892 -0.094644905 0.029789521 0.11860306 -235.69357 0 86000 -235.69357 -235.69357 -0.024279622 0.0016255488 -0.12169217 0.047227758 -235.69357 0 86100 -235.69357 -235.69357 -0.00091794331 -0.0035150055 0.0011134516 -0.00035227601 -235.69357 0 86200 -235.69357 -235.69357 4.1877612e-05 0.00021816766 0.00018777701 -0.00028031183 -235.69357 0 86300 -235.69357 -235.69357 -2.6011823e-08 -1.3990978e-07 -1.6675198e-07 2.2862629e-07 -235.69357 0 86400 -235.69357 -235.69357 6.4249276e-08 1.1457024e-07 2.3420852e-07 -1.5603093e-07 -235.69357 0 86498 -235.69357 -235.69357 -8.7957571e-10 -9.5229922e-10 -4.0497658e-10 -1.2814513e-09 -235.69357 0 Loop time of 25.8343 on 1 procs for 1183 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 = -235.685988974 -235.693573479 -235.693573479 Force two-norm initial, final = 1.17787 6.32745e-12 Force max component initial, final = 1.12767 2.79304e-12 Final line search alpha, max atom move = 1 2.79304e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.566 | 21.566 | 21.566 | 0.0 | 83.48 Neigh | 2.3169 | 2.3169 | 2.3169 | 0.0 | 8.97 Comm | 0.66857 | 0.66857 | 0.66857 | 0.0 | 2.59 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.00 Modify | 0.0034256 | 0.0034256 | 0.0034256 | 0.0 | 0.01 Other | | 1.279 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 316 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86498 -235.80781 -235.80781 -115.69263 2.4858901 110.65282 -460.21661 -235.80781 0 86500 -235.80818 -235.80818 -58.468655 -78.24246 -88.414057 -8.7494464 -235.80818 0 86600 -235.81392 -235.81392 3.2660369 8.0048965 -0.53976855 2.3329826 -235.81392 0 86700 -235.81399 -235.81399 -0.086650857 -1.6533869 1.5655825 -0.17214823 -235.81399 0 86800 -235.81399 -235.81399 -0.13282628 0.21202595 0.14661927 -0.75712405 -235.81399 0 86900 -235.81399 -235.81399 0.18128589 -0.168466 0.31240213 0.39992154 -235.81399 0 87000 -235.814 -235.814 -0.098493972 -0.22573101 -0.099890976 0.030140068 -235.814 0 87100 -235.814 -235.814 -0.11166571 -0.31273044 0.13870932 -0.16097601 -235.814 0 87200 -235.814 -235.814 0.0064934837 0.0071852246 0.0065352237 0.0057600029 -235.814 0 87300 -235.814 -235.814 -0.003147507 -0.0016406409 -0.00059223291 -0.0072096471 -235.814 0 87400 -235.814 -235.814 -0.0035331487 0.0011911981 -0.0032634167 -0.0085272275 -235.814 0 87500 -235.814 -235.814 -0.0046958513 -0.0037871617 -0.012681713 0.0023813209 -235.814 0 87600 -235.814 -235.814 0.00020093099 3.0192568e-05 0.0016093809 -0.0010367805 -235.814 0 87700 -235.814 -235.814 -3.0809448e-06 -7.7442519e-06 1.4677492e-06 -2.9663315e-06 -235.814 0 87798 -235.814 -235.814 -1.3603822e-07 4.7918462e-09 -2.9001769e-07 -1.2288882e-07 -235.814 0 Loop time of 26.9049 on 1 procs for 1300 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 = -235.807813168 -235.813995071 -235.813995071 Force two-norm initial, final = 1.0588 9.85113e-10 Force max component initial, final = 1.0025 6.31479e-10 Final line search alpha, max atom move = 1 6.31479e-10 Iterations, force evaluations = 1300 2599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.817 | 23.817 | 23.817 | 0.0 | 88.52 Neigh | 0.95326 | 0.95326 | 0.95326 | 0.0 | 3.54 Comm | 0.64358 | 0.64358 | 0.64358 | 0.0 | 2.39 Output | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.00 Modify | 0.036677 | 0.036677 | 0.036677 | 0.0 | 0.14 Other | | 1.454 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 125 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 : 87798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87798 -235.90941 -235.90941 -96.478061 -46.257163 134.57404 -377.75106 -235.90941 0 87800 -235.90968 -235.90968 -46.430675 -59.399677 -72.855444 -7.036904 -235.90968 0 87900 -235.91359 -235.91359 -2.0179868 -2.4002485 -0.42253062 -3.2311813 -235.91359 0 88000 -235.91366 -235.91366 -0.77020023 0.04463855 -0.88287415 -1.4723651 -235.91366 0 88100 -235.91366 -235.91366 -0.38413935 -0.41798813 -0.33667914 -0.39775078 -235.91366 0 88200 -235.91366 -235.91366 0.11358644 0.49937062 -0.96693145 0.80832015 -235.91366 0 88300 -235.91366 -235.91366 0.15151949 0.38832128 0.023206886 0.043030307 -235.91366 0 88400 -235.91366 -235.91366 -0.38223141 -0.39074728 -0.17155456 -0.58439239 -235.91366 0 88500 -235.91366 -235.91366 0.00083374706 -0.017826025 0.0020027254 0.018324541 -235.91366 0 88600 -235.91366 -235.91366 0.016653409 0.0071602641 0.044278511 -0.0014785487 -235.91366 0 88700 -235.91366 -235.91366 0.011135097 0.010556101 0.0044310395 0.01841815 -235.91366 0 88800 -235.91366 -235.91366 0.0018271174 0.00052257247 -9.6920942e-05 0.0050557005 -235.91366 0 88900 -235.91366 -235.91366 -3.7685752e-05 -0.00014865442 -0.00017695189 0.00021254905 -235.91366 0 89000 -235.91366 -235.91366 9.7014478e-09 -3.4739551e-08 -5.4094462e-09 6.9253341e-08 -235.91366 0 89009 -235.91366 -235.91366 7.9262487e-09 5.982223e-09 4.6534921e-09 1.3143031e-08 -235.91366 0 Loop time of 24.9533 on 1 procs for 1211 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 = -235.909405882 -235.913659288 -235.913659288 Force two-norm initial, final = 0.901434 4.17826e-11 Force max component initial, final = 0.822604 2.86262e-11 Final line search alpha, max atom move = 1 2.86262e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.199 | 22.199 | 22.199 | 0.0 | 88.96 Neigh | 0.91087 | 0.91087 | 0.91087 | 0.0 | 3.65 Comm | 0.44285 | 0.44285 | 0.44285 | 0.0 | 1.77 Output | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.00 Modify | 0.0037589 | 0.0037589 | 0.0037589 | 0.0 | 0.02 Other | | 1.396 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 89009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89009 -235.98361 -235.98361 -70.05085 -96.874825 158.39306 -271.67078 -235.98361 0 89100 -235.98586 -235.98586 1.4581494 -2.768831 9.848749 -2.7054699 -235.98586 0 89200 -235.9859 -235.9859 -0.64924991 -1.3334035 -1.007421 0.39307485 -235.9859 0 89300 -235.9859 -235.9859 -0.075926583 -0.50563604 1.2393271 -0.96147079 -235.9859 0 89400 -235.98591 -235.98591 -0.0012835014 -0.021423874 0.11146445 -0.09389108 -235.98591 0 89500 -235.98591 -235.98591 -0.13597154 -0.10744388 -0.21354541 -0.086925343 -235.98591 0 89600 -235.98591 -235.98591 -0.13291162 -0.094113998 -0.26363594 -0.040984921 -235.98591 0 89700 -235.98591 -235.98591 -0.04710141 -0.052007688 -0.14175665 0.052460108 -235.98591 0 89800 -235.98591 -235.98591 0.050659961 0.089624586 0.0072971013 0.055058196 -235.98591 0 89900 -235.98591 -235.98591 0.026450363 0.015246432 0.028766303 0.035338355 -235.98591 0 90000 -235.98591 -235.98591 0.026331523 0.02785876 0.02401945 0.02711636 -235.98591 0 90100 -235.98591 -235.98591 -0.034629389 -0.030336191 -0.036078188 -0.03747379 -235.98591 0 90200 -235.98591 -235.98591 -8.9048593e-06 0.00021764415 -0.00021730728 -2.705144e-05 -235.98591 0 90300 -235.98591 -235.98591 1.7298905e-06 -8.4005029e-06 1.1068388e-05 2.5217863e-06 -235.98591 0 90400 -235.98591 -235.98591 -6.2705323e-08 -9.3505701e-07 3.7036186e-07 3.7657918e-07 -235.98591 0 90418 -235.98591 -235.98591 -8.3092423e-08 -1.1655726e-07 -2.1271854e-08 -1.1144815e-07 -235.98591 0 Loop time of 29.4432 on 1 procs for 1409 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 = -235.983613333 -235.985905577 -235.985905577 Force two-norm initial, final = 0.731105 4.08526e-10 Force max component initial, final = 0.591451 2.53741e-10 Final line search alpha, max atom move = 1 2.53741e-10 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.932 | 25.932 | 25.932 | 0.0 | 88.08 Neigh | 1.1672 | 1.1672 | 1.1672 | 0.0 | 3.96 Comm | 0.72237 | 0.72237 | 0.72237 | 0.0 | 2.45 Output | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.00 Modify | 0.0045092 | 0.0045092 | 0.0045092 | 0.0 | 0.02 Other | | 1.616 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 162 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 : 90418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90418 -236.02652 -236.02652 -41.090869 -144.26284 178.12298 -157.13275 -236.02652 0 90500 -236.02737 -236.02737 2.9202904 -7.7819409 7.9845291 8.558283 -236.02737 0 90600 -236.02738 -236.02738 -0.65978921 0.2823209 -0.60139847 -1.6602901 -236.02738 0 90700 -236.02738 -236.02738 -0.052984806 -0.71167802 0.46509449 0.087629112 -236.02738 0 90800 -236.02738 -236.02738 0.089229687 -0.0068038485 -0.027018911 0.30151182 -236.02738 0 90900 -236.02738 -236.02738 0.062472339 -0.05830531 0.31284744 -0.067125116 -236.02738 0 91000 -236.02738 -236.02738 0.17149209 0.25518093 0.088298344 0.17099699 -236.02738 0 91100 -236.02738 -236.02738 -0.005178535 0.0042911273 -0.074691347 0.054864614 -236.02738 0 91200 -236.02738 -236.02738 0.04164318 0.080088058 0.0052295749 0.039611906 -236.02738 0 91300 -236.02738 -236.02738 -0.0024237328 -0.0091228389 0.0075720657 -0.0057204252 -236.02738 0 91400 -236.02738 -236.02738 -0.011243091 -0.02518437 -0.025908239 0.017363336 -236.02738 0 91500 -236.02738 -236.02738 -0.00053367853 -0.00071670834 -0.0040030105 0.0031186833 -236.02738 0 91600 -236.02738 -236.02738 3.10523e-06 2.5626103e-06 3.1640163e-06 3.5890634e-06 -236.02738 0 91700 -236.02738 -236.02738 3.5013397e-09 -2.095256e-09 1.2190956e-08 4.083192e-10 -236.02738 0 91783 -236.02738 -236.02738 2.0688078e-09 3.7021096e-09 2.2642088e-10 2.277893e-09 -236.02738 0 Loop time of 27.8935 on 1 procs for 1365 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 = -236.026524349 -236.027383664 -236.027383664 Force two-norm initial, final = 0.610941 1.8165e-11 Force max component initial, final = 0.387722 8.0595e-12 Final line search alpha, max atom move = 1 8.0595e-12 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.776 | 24.776 | 24.776 | 0.0 | 88.82 Neigh | 0.60404 | 0.60404 | 0.60404 | 0.0 | 2.17 Comm | 0.59435 | 0.59435 | 0.59435 | 0.0 | 2.13 Output | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.00 Modify | 0.003988 | 0.003988 | 0.003988 | 0.0 | 0.01 Other | | 1.915 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91783 -236.03879 -236.03879 -11.331328 -180.61323 190.02538 -43.406134 -236.03879 0 91800 -236.03899 -236.03899 -1.2640127 0.27278651 -4.4807801 0.41595544 -236.03899 0 91900 -236.03901 -236.03901 0.2856727 0.50721956 -0.0005238163 0.35032235 -236.03901 0 92000 -236.03901 -236.03901 -0.001768505 -0.2781558 0.048146521 0.22470377 -236.03901 0 92100 -236.03901 -236.03901 -0.037571975 0.033251303 0.034890081 -0.18085731 -236.03901 0 92200 -236.03901 -236.03901 0.0059189248 -0.01612492 -0.025428327 0.059310022 -236.03901 0 92300 -236.03901 -236.03901 0.028380108 0.038568417 0.035311767 0.01126014 -236.03901 0 92400 -236.03901 -236.03901 0.028171455 0.037825846 0.037510467 0.0091780508 -236.03901 0 92500 -236.03901 -236.03901 -0.0045004943 -0.0044031778 0.0025524089 -0.011650714 -236.03901 0 92600 -236.03901 -236.03901 0.00049454964 -3.0020472e-05 0.0022308758 -0.00071720643 -236.03901 0 92673 -236.03901 -236.03901 -0.00060241229 0.00024998483 -0.0030074511 0.00095022939 -236.03901 0 Loop time of 17.9823 on 1 procs for 890 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 = -236.038789458 -236.03900704 -236.03900704 Force two-norm initial, final = 0.579074 8.19803e-06 Force max component initial, final = 0.413589 6.54326e-06 Final line search alpha, max atom move = 1 6.54326e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.38 | 16.38 | 16.38 | 0.0 | 91.09 Neigh | 0.20594 | 0.20594 | 0.20594 | 0.0 | 1.15 Comm | 0.36849 | 0.36849 | 0.36849 | 0.0 | 2.05 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.01 Other | | 1.024 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92673 -236.02596 -236.02596 13.613246 0.70475762 -10.56443 50.69941 -236.02596 0 92700 -236.02603 -236.02603 4.2290627 12.510906 0.58427987 -0.40799815 -236.02603 0 92800 -236.02604 -236.02604 0.18290234 0.19694586 0.10897428 0.24278688 -236.02604 0 92900 -236.02604 -236.02604 -0.013401183 -0.12351184 0.081004432 0.0023038621 -236.02604 0 93000 -236.02604 -236.02604 0.073603026 0.14739214 0.2223342 -0.14891726 -236.02604 0 93025 -236.02604 -236.02604 -0.014818725 -0.024509474 0.00098679298 -0.020933494 -236.02604 0 Loop time of 7.20189 on 1 procs for 352 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 = -236.02596281 -236.026036952 -236.026036952 Force two-norm initial, final = 0.115877 0.000101901 Force max component initial, final = 0.110346 5.3345e-05 Final line search alpha, max atom move = 1 5.3345e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4859 | 6.4859 | 6.4859 | 0.0 | 90.06 Neigh | 0.18802 | 0.18802 | 0.18802 | 0.0 | 2.61 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 2.02 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.021294 | 0.021294 | 0.021294 | 0.0 | 0.30 Other | | 0.3613 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 93025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93025 -236.0095 -236.0095 16.843333 -200.92732 187.71514 63.742181 -236.0095 0 93100 -236.00978 -236.00978 1.1170472 2.34031 1.705902 -0.69507036 -236.00978 0 93200 -236.00978 -236.00978 0.65215298 1.2123075 -0.31523545 1.0593869 -236.00978 0 93300 -236.00978 -236.00978 -0.24898074 -0.4517439 -0.90214222 0.6069439 -236.00978 0 93400 -236.00978 -236.00978 -0.5692745 -0.49769753 -0.14105904 -1.0690669 -236.00978 0 93500 -236.00978 -236.00978 -0.032042157 -0.026944728 0.022575031 -0.091756775 -236.00978 0 93600 -236.00978 -236.00978 -0.027937317 -0.018201313 -0.019588753 -0.046021884 -236.00978 0 93700 -236.00978 -236.00978 0.0088263963 0.021042762 0.015257561 -0.0098211341 -236.00978 0 93800 -236.00978 -236.00978 8.6649202e-05 -0.0013958772 0.00096101627 0.00069480853 -236.00978 0 93900 -236.00978 -236.00978 1.7125977e-06 6.6265804e-06 -4.3587128e-06 2.8699255e-06 -236.00978 0 94000 -236.00978 -236.00978 6.380414e-08 1.840527e-07 -2.4953027e-07 2.5689e-07 -236.00978 0 94100 -236.00978 -236.00978 -1.3171678e-08 -3.8062361e-09 1.6640422e-09 -3.737284e-08 -236.00978 0 94121 -236.00978 -236.00978 2.5043208e-10 5.9926701e-11 -6.1248007e-10 1.3038496e-09 -236.00978 0 Loop time of 22.0882 on 1 procs for 1096 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 = -236.009496989 -236.009781709 -236.009781709 Force two-norm initial, final = 0.615416 5.64296e-12 Force max component initial, final = 0.43732 2.83777e-12 Final line search alpha, max atom move = 1 2.83777e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.916 | 19.916 | 19.916 | 0.0 | 90.16 Neigh | 0.28925 | 0.28925 | 0.28925 | 0.0 | 1.31 Comm | 0.52119 | 0.52119 | 0.52119 | 0.0 | 2.36 Output | 0.016923 | 0.016923 | 0.016923 | 0.0 | 0.08 Modify | 0.0033262 | 0.0033262 | 0.0033262 | 0.0 | 0.02 Other | | 1.342 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94121 -235.97558 -235.97558 33.62266 -207.79021 179.70439 128.9538 -235.97558 0 94200 -235.9762 -235.9762 3.5290659 1.8363339 3.5370427 5.2138211 -235.9762 0 94300 -235.9762 -235.9762 -0.19510797 -0.23807475 0.6248585 -0.97210767 -235.9762 0 94400 -235.9762 -235.9762 0.24213172 0.49703578 0.26255063 -0.033191235 -235.9762 0 94500 -235.9762 -235.9762 0.0086267567 0.060609585 -0.037725709 0.0029963939 -235.9762 0 94600 -235.9762 -235.9762 -0.0063686405 -0.093987255 0.11407841 -0.03919708 -235.9762 0 94700 -235.9762 -235.9762 0.018824739 -0.027101701 -0.03415279 0.11772871 -235.9762 0 94800 -235.9762 -235.9762 -0.0091337807 -0.0040340629 -0.012184802 -0.011182478 -235.9762 0 94895 -235.9762 -235.9762 0.00062731969 0.00066102208 0.00055728668 0.00066365031 -235.9762 0 Loop time of 15.6803 on 1 procs for 774 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 = -235.975577738 -235.976203515 -235.976203515 Force two-norm initial, final = 0.664309 4.28028e-06 Force max component initial, final = 0.45228 1.44441e-06 Final line search alpha, max atom move = 1 1.44441e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.944 | 13.944 | 13.944 | 0.0 | 88.93 Neigh | 0.43269 | 0.43269 | 0.43269 | 0.0 | 2.76 Comm | 0.46343 | 0.46343 | 0.46343 | 0.0 | 2.96 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0022175 | 0.0022175 | 0.0022175 | 0.0 | 0.01 Other | | 0.8378 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94895 -235.93232 -235.93232 44.665921 -198.2021 163.66117 168.53869 -235.93232 0 94900 -235.93294 -235.93294 52.724209 -13.352098 118.53955 52.985173 -235.93294 0 95000 -235.93322 -235.93322 0.053615589 2.3669371 2.2159574 -4.4220477 -235.93322 0 95100 -235.93323 -235.93323 -1.3922352 -1.4727751 -1.7181537 -0.98577692 -235.93323 0 95200 -235.93323 -235.93323 0.057061942 0.059289288 0.010676255 0.10122028 -235.93323 0 95207 -235.93323 -235.93323 -0.0034505737 -0.0048483797 -0.0081412464 0.002637905 -235.93323 0 Loop time of 6.93598 on 1 procs for 312 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 = -235.93232208 -235.933228276 -235.933228276 Force two-norm initial, final = 0.675089 3.65755e-05 Force max component initial, final = 0.431444 1.77192e-05 Final line search alpha, max atom move = 1 1.77192e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6975 | 5.6975 | 5.6975 | 0.0 | 82.14 Neigh | 0.65325 | 0.65325 | 0.65325 | 0.0 | 9.42 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 2.38 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.017215 | 0.017215 | 0.017215 | 0.0 | 0.25 Other | | 0.4025 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 94 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95207 -235.8872 -235.8872 46.575134 -177.08547 140.51958 176.29129 -235.8872 0 95300 -235.88813 -235.88813 1.528165 7.5573226 -0.31164994 -2.6611778 -235.88813 0 95400 -235.88814 -235.88814 -1.9820637 -1.3898942 -2.736093 -1.820204 -235.88814 0 95500 -235.88814 -235.88814 0.2411568 0.16265104 -0.025775109 0.58659447 -235.88814 0 95600 -235.88814 -235.88814 -0.17853404 0.022003406 -0.26897318 -0.28863233 -235.88814 0 95700 -235.88814 -235.88814 -0.018495437 0.12017622 -0.035897966 -0.13976457 -235.88814 0 95800 -235.88814 -235.88814 -0.0091203939 -0.019056541 -0.0019936102 -0.0063110306 -235.88814 0 95900 -235.88814 -235.88814 -0.0064379222 -0.021181445 0.0098975273 -0.0080298485 -235.88814 0 96000 -235.88814 -235.88814 -1.8743791e-06 -1.3757139e-05 4.7748854e-05 -3.9614852e-05 -235.88814 0 96100 -235.88814 -235.88814 5.6374899e-09 9.0222211e-09 1.7795685e-09 6.1106801e-09 -235.88814 0 96200 -235.88814 -235.88814 -4.9599257e-09 9.078401e-10 8.9301455e-09 -2.4717763e-08 -235.88814 0 96300 -235.88814 -235.88814 2.1883567e-09 3.2074071e-09 1.9019395e-09 1.4557236e-09 -235.88814 0 96304 -235.88814 -235.88814 9.5286296e-10 5.7835166e-10 7.9768031e-10 1.4825569e-09 -235.88814 0 Loop time of 22.3498 on 1 procs for 1097 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 = -235.887195892 -235.888141999 -235.888141999 Force two-norm initial, final = 0.631174 4.57499e-12 Force max component initial, final = 0.385518 3.22728e-12 Final line search alpha, max atom move = 1 3.22728e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.301 | 20.301 | 20.301 | 0.0 | 90.83 Neigh | 0.45237 | 0.45237 | 0.45237 | 0.0 | 2.02 Comm | 0.51656 | 0.51656 | 0.51656 | 0.0 | 2.31 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.0032976 | 0.0032976 | 0.0032976 | 0.0 | 0.01 Other | | 1.076 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 96304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96304 -235.84618 -235.84618 42.626692 -146.44696 113.11705 161.20999 -235.84618 0 96400 -235.84694 -235.84694 1.3860473 1.3868052 0.62010427 2.1512326 -235.84694 0 96500 -235.84695 -235.84695 0.44740442 -0.34061364 -0.12384694 1.8066738 -235.84695 0 96600 -235.84695 -235.84695 -0.064683887 0.12671388 -0.074192205 -0.24657334 -235.84695 0 96700 -235.84695 -235.84695 0.024699486 -0.095344612 0.14322557 0.026217501 -235.84695 0 96800 -235.84695 -235.84695 -0.025552702 -0.0042360865 -0.086507146 0.014085127 -235.84695 0 96900 -235.84695 -235.84695 -0.0067942029 -0.010201321 -0.00025785681 -0.0099234311 -235.84695 0 97000 -235.84695 -235.84695 -0.0004594462 0.0010611977 -0.003336905 0.00089736871 -235.84695 0 97100 -235.84695 -235.84695 4.5325539e-06 3.5055555e-05 -2.964774e-05 8.189847e-06 -235.84695 0 97200 -235.84695 -235.84695 1.7306988e-07 -6.0633857e-07 -2.6916265e-06 3.8171747e-06 -235.84695 0 97290 -235.84695 -235.84695 -3.4561653e-08 -2.1142829e-08 -6.6766767e-08 -1.5775364e-08 -235.84695 0 Loop time of 20.2967 on 1 procs for 986 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 = -235.84618059 -235.846952221 -235.846952221 Force two-norm initial, final = 0.541236 1.56466e-10 Force max component initial, final = 0.350996 1.45362e-10 Final line search alpha, max atom move = 1 1.45362e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 89.90 Neigh | 0.56397 | 0.56397 | 0.56397 | 0.0 | 2.78 Comm | 0.41973 | 0.41973 | 0.41973 | 0.0 | 2.07 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0031469 | 0.0031469 | 0.0031469 | 0.0 | 0.02 Other | | 1.063 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97290 -235.81363 -235.81363 33.888119 -110.10558 83.044509 128.72543 -235.81363 0 97300 -235.81402 -235.81402 -0.40678996 10.229744 -3.9284167 -7.5216975 -235.81402 0 97400 -235.81412 -235.81412 -0.089381206 1.351396 1.5716323 -3.1911718 -235.81412 0 97500 -235.81412 -235.81412 0.33347342 0.20127306 0.62483372 0.17431346 -235.81412 0 97600 -235.81412 -235.81412 0.12687587 0.35467855 0.23400761 -0.20805856 -235.81412 0 97700 -235.81412 -235.81412 -0.016882637 -0.13720241 0.15715883 -0.070604332 -235.81412 0 97800 -235.81412 -235.81412 -0.00021944042 -0.0028681064 -7.2271687e-05 0.0022820568 -235.81412 0 97900 -235.81412 -235.81412 -5.0063188e-06 -3.2909435e-06 1.6468293e-05 -2.8196306e-05 -235.81412 0 98000 -235.81412 -235.81412 -2.104582e-07 -2.5515679e-07 -1.6663547e-07 -2.0958234e-07 -235.81412 0 98100 -235.81412 -235.81412 -6.1287526e-09 -9.0015176e-09 -4.3624767e-09 -5.0222634e-09 -235.81412 0 98111 -235.81412 -235.81412 8.6201659e-10 1.1847903e-08 -3.3945114e-09 -5.8673422e-09 -235.81412 0 Loop time of 16.8529 on 1 procs for 821 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 = -235.813632723 -235.814119603 -235.814119603 Force two-norm initial, final = 0.416497 3.2041e-11 Force max component initial, final = 0.280298 2.5805e-11 Final line search alpha, max atom move = 1 2.5805e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.133 | 15.133 | 15.133 | 0.0 | 89.80 Neigh | 0.5074 | 0.5074 | 0.5074 | 0.0 | 3.01 Comm | 0.36579 | 0.36579 | 0.36579 | 0.0 | 2.17 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.0025239 | 0.0025239 | 0.0025239 | 0.0 | 0.01 Other | | 0.8437 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 98111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98111 -235.79242 -235.79242 22.092381 -69.449312 51.649825 84.07663 -235.79242 0 98200 -235.79263 -235.79263 1.0431546 2.4507164 -1.146774 1.8255215 -235.79263 0 98300 -235.79263 -235.79263 0.2720098 1.0371885 -0.2009799 -0.020179213 -235.79263 0 98400 -235.79263 -235.79263 0.18701889 0.13868728 -0.25135172 0.67372112 -235.79263 0 98500 -235.79263 -235.79263 0.19161408 0.18417701 0.10645224 0.284213 -235.79263 0 98600 -235.79263 -235.79263 -0.019714395 -0.033586553 -0.038760898 0.013204267 -235.79263 0 98700 -235.79263 -235.79263 -0.0011222028 -0.0013447779 -0.00054693808 -0.0014748925 -235.79263 0 98800 -235.79263 -235.79263 -7.2428266e-05 0.00030458319 -1.892975e-05 -0.00050293823 -235.79263 0 98900 -235.79263 -235.79263 7.4878735e-07 9.5635548e-07 8.3366927e-07 4.5633729e-07 -235.79263 0 99000 -235.79263 -235.79263 4.8079657e-08 4.7898708e-08 6.7823756e-08 2.8516507e-08 -235.79263 0 99093 -235.79263 -235.79263 7.8050299e-10 -2.9419266e-10 1.2248912e-09 1.4108105e-09 -235.79263 0 Loop time of 19.7484 on 1 procs for 982 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 = -235.792417912 -235.792628204 -235.792628204 Force two-norm initial, final = 0.266636 4.29058e-12 Force max component initial, final = 0.183091 3.07217e-12 Final line search alpha, max atom move = 1 3.07217e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 91.66 Neigh | 0.18425 | 0.18425 | 0.18425 | 0.0 | 0.93 Comm | 0.37316 | 0.37316 | 0.37316 | 0.0 | 1.89 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.002938 | 0.002938 | 0.002938 | 0.0 | 0.01 Other | | 1.087 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99093 -235.78421 -235.78421 8.2400662 -26.857482 19.560176 32.017505 -235.78421 0 99100 -235.78424 -235.78424 0.65207889 1.99118 1.0775896 -1.112533 -235.78424 0 99200 -235.78425 -235.78425 -0.28374584 -0.79000899 0.21733998 -0.2785685 -235.78425 0 99300 -235.78425 -235.78425 -0.20993321 -0.13461295 0.16989288 -0.66507958 -235.78425 0 99400 -235.78425 -235.78425 -0.020936019 0.12435931 -0.004153727 -0.18301364 -235.78425 0 99500 -235.78425 -235.78425 0.0053262417 0.006396526 0.0064995953 0.0030826039 -235.78425 0 99600 -235.78425 -235.78425 0.0028865287 0.0014687152 0.0041384498 0.003052421 -235.78425 0 99700 -235.78425 -235.78425 4.0928858e-06 -6.4054846e-07 -1.8893442e-06 1.480855e-05 -235.78425 0 99800 -235.78425 -235.78425 -4.1442543e-08 -2.41913e-09 2.0331153e-09 -1.2394161e-07 -235.78425 0 99900 -235.78425 -235.78425 -3.160414e-10 2.4789052e-09 -1.2388306e-09 -2.1881988e-09 -235.78425 0 99963 -235.78425 -235.78425 -1.8333245e-10 -4.6402777e-10 8.4932617e-11 -1.7090219e-10 -235.78425 0 Loop time of 17.5369 on 1 procs for 870 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 = -235.784211634 -235.784248679 -235.784248679 Force two-norm initial, final = 0.10229 1.82534e-12 Force max component initial, final = 0.0697274 1.01061e-12 Final line search alpha, max atom move = 1 1.01061e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.195 | 16.195 | 16.195 | 0.0 | 92.35 Neigh | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.77 Comm | 0.23376 | 0.23376 | 0.23376 | 0.0 | 1.33 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.019008 | 0.019008 | 0.019008 | 0.0 | 0.11 Other | | 0.9536 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 99963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99963 -235.7896 -235.7896 -5.3364559 16.682746 -11.917796 -20.774318 -235.7896 0 100000 -235.78961 -235.78961 -1.2539019 -1.7056952 -1.127802 -0.92820861 -235.78961 0 100100 -235.78961 -235.78961 0.090871625 0.13521271 -0.24459155 0.38199371 -235.78961 0 100200 -235.78961 -235.78961 0.24091465 0.13307482 0.0029239785 0.58674516 -235.78961 0 100300 -235.78961 -235.78961 0.34650615 0.029625225 0.25916502 0.75072822 -235.78961 0 100400 -235.78961 -235.78961 0.016504363 0.013614565 0.02323009 0.012668433 -235.78961 0 100500 -235.78961 -235.78961 0.00010861871 -0.00033919949 -0.00051159024 0.0011766459 -235.78961 0 100600 -235.78961 -235.78961 -2.8080725e-05 -2.5983989e-05 -3.4581118e-05 -2.3677068e-05 -235.78961 0 100700 -235.78961 -235.78961 2.369608e-07 2.8704868e-07 2.3684898e-07 1.8698474e-07 -235.78961 0 100800 -235.78961 -235.78961 -3.0672526e-09 -6.6021532e-09 -1.7737062e-09 -8.2589849e-10 -235.78961 0 100813 -235.78961 -235.78961 4.8001972e-09 1.3067631e-08 -6.2604981e-10 1.9590105e-09 -235.78961 0 Loop time of 16.9398 on 1 procs for 850 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 = -235.789595847 -235.789614561 -235.789614561 Force two-norm initial, final = 0.0649738 3.52793e-11 Force max component initial, final = 0.045243 2.84581e-11 Final line search alpha, max atom move = 1 2.84581e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.631 | 15.631 | 15.631 | 0.0 | 92.28 Neigh | 0.088138 | 0.088138 | 0.088138 | 0.0 | 0.52 Comm | 0.26321 | 0.26321 | 0.26321 | 0.0 | 1.55 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.01 Other | | 0.9543 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100813 -235.80816 -235.80816 -19.258872 58.520349 -43.510907 -72.78606 -235.80816 0 100900 -235.80832 -235.80832 0.97272665 3.1374258 -0.88109604 0.66185019 -235.80832 0 101000 -235.80832 -235.80832 0.24593704 0.019539489 0.13326583 0.5850058 -235.80832 0 101100 -235.80832 -235.80832 0.50502087 0.60087072 0.51932807 0.39486383 -235.80832 0 101200 -235.80832 -235.80832 -0.036700411 -0.065826723 -0.62730631 0.5830318 -235.80832 0 101300 -235.80832 -235.80832 0.10763998 0.031667206 0.1488107 0.14244202 -235.80832 0 101400 -235.80832 -235.80832 -0.03032936 -0.016521243 0.039528148 -0.11399499 -235.80832 0 101500 -235.80832 -235.80832 0.0011451717 -0.0044606175 -0.024330746 0.032226878 -235.80832 0 101600 -235.80832 -235.80832 4.0663195e-06 1.0007791e-05 5.521196e-06 -3.3300285e-06 -235.80832 0 101700 -235.80832 -235.80832 -2.7950494e-09 1.5890262e-08 -2.3090893e-08 -1.1845176e-09 -235.80832 0 101800 -235.80832 -235.80832 4.371863e-10 1.0216328e-09 6.709801e-11 2.2282811e-10 -235.80832 0 101831 -235.80832 -235.80832 -2.1689238e-09 -9.954695e-10 -2.4008362e-09 -3.1104658e-09 -235.80832 0 Loop time of 20.3705 on 1 procs for 1018 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 = -235.808164582 -235.808323181 -235.808323181 Force two-norm initial, final = 0.227705 9.12048e-12 Force max component initial, final = 0.158514 6.7742e-12 Final line search alpha, max atom move = 1 6.7742e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.669 | 18.669 | 18.669 | 0.0 | 91.65 Neigh | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.77 Comm | 0.41176 | 0.41176 | 0.41176 | 0.0 | 2.02 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.051743 | 0.051743 | 0.051743 | 0.0 | 0.25 Other | | 1.08 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 101831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101831 -235.83847 -235.83847 -30.932252 98.659878 -73.717618 -117.73902 -235.83847 0 101900 -235.83887 -235.83887 -0.43251985 -0.10093297 -0.63344448 -0.56318211 -235.83887 0 102000 -235.83888 -235.83888 0.65661589 0.98207781 0.80572502 0.18204483 -235.83888 0 102100 -235.83888 -235.83888 -0.5371303 -0.29786595 -0.63174428 -0.68178067 -235.83888 0 102200 -235.83888 -235.83888 -0.0069942097 -0.18704173 0.2591077 -0.093048597 -235.83888 0 102300 -235.83888 -235.83888 0.0010321401 0.00096313299 0.0013105078 0.00082277955 -235.83888 0 102400 -235.83888 -235.83888 7.8783141e-06 -2.4045053e-05 -3.9492637e-05 8.7172633e-05 -235.83888 0 102500 -235.83888 -235.83888 -1.3403881e-05 -1.0988236e-05 -1.4598311e-05 -1.4625095e-05 -235.83888 0 102600 -235.83888 -235.83888 -1.2874657e-09 1.539541e-08 9.8715967e-09 -2.9129404e-08 -235.83888 0 102700 -235.83888 -235.83888 -3.7040569e-10 -1.6444645e-09 -6.0957197e-10 1.1428194e-09 -235.83888 0 102739 -235.83888 -235.83888 -9.1522345e-11 -8.1475766e-10 -2.2280951e-10 7.6300013e-10 -235.83888 0 Loop time of 18.7569 on 1 procs for 908 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 = -235.838465332 -235.838879056 -235.838879056 Force two-norm initial, final = 0.376216 3.29685e-12 Force max component initial, final = 0.2564 1.77389e-12 Final line search alpha, max atom move = 1 1.77389e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.814 | 16.814 | 16.814 | 0.0 | 89.64 Neigh | 0.52222 | 0.52222 | 0.52222 | 0.0 | 2.78 Comm | 0.30883 | 0.30883 | 0.30883 | 0.0 | 1.65 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0028276 | 0.0028276 | 0.0028276 | 0.0 | 0.02 Other | | 1.108 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 102739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102739 -235.87787 -235.87787 -39.977216 133.81776 -102.49555 -151.25386 -235.87787 0 102800 -235.87855 -235.87855 -7.284038 4.6581093 -9.7350361 -16.775187 -235.87855 0 102900 -235.87857 -235.87857 0.30699298 0.27371863 0.0058391493 0.64142114 -235.87857 0 103000 -235.87857 -235.87857 0.28029025 0.18996619 0.015423663 0.63548089 -235.87857 0 103100 -235.87857 -235.87857 0.0018306927 0.020390266 0.010432632 -0.02533082 -235.87857 0 103200 -235.87857 -235.87857 0.045357359 0.10380843 0.0031247499 0.029138901 -235.87857 0 103300 -235.87857 -235.87857 0.0088613573 0.014749139 0.005303371 0.0065315622 -235.87857 0 103400 -235.87857 -235.87857 0.020871027 0.009756305 0.0093357788 0.043520997 -235.87857 0 103500 -235.87857 -235.87857 -0.0027060432 -0.0024268558 -0.0025783448 -0.0031129289 -235.87857 0 103600 -235.87857 -235.87857 -2.0315167e-07 -1.1882871e-06 -1.1431372e-06 1.7219694e-06 -235.87857 0 103700 -235.87857 -235.87857 6.2580579e-08 7.6773818e-08 3.918253e-08 7.178539e-08 -235.87857 0 103740 -235.87857 -235.87857 -4.7137056e-09 4.5385451e-09 -1.1369722e-08 -7.3099399e-09 -235.87857 0 Loop time of 20.6924 on 1 procs for 1001 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 = -235.877870633 -235.878568098 -235.878568098 Force two-norm initial, final = 0.499621 3.49487e-11 Force max component initial, final = 0.329359 2.47588e-11 Final line search alpha, max atom move = 1 2.47588e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.458 | 18.458 | 18.458 | 0.0 | 89.20 Neigh | 0.65604 | 0.65604 | 0.65604 | 0.0 | 3.17 Comm | 0.4396 | 0.4396 | 0.4396 | 0.0 | 2.12 Output | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.00 Modify | 0.019348 | 0.019348 | 0.019348 | 0.0 | 0.09 Other | | 1.118 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103740 -235.9224 -235.9224 -44.507521 165.1504 -129.48971 -169.18326 -235.9224 0 103800 -235.92327 -235.92327 -1.9229518 -0.062946272 -8.0873429 2.3814338 -235.92327 0 103900 -235.9233 -235.9233 -0.082571529 -0.14208614 0.063997693 -0.16962615 -235.9233 0 104000 -235.9233 -235.9233 0.029530973 -0.088804994 -0.01380496 0.19120287 -235.9233 0 104081 -235.9233 -235.9233 -0.00044545626 -0.0019233078 -0.0010327058 0.0016196448 -235.9233 0 Loop time of 7.357 on 1 procs for 341 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 = -235.922401533 -235.923300397 -235.923300397 Force two-norm initial, final = 0.593769 7.24992e-06 Force max component initial, final = 0.368364 4.18603e-06 Final line search alpha, max atom move = 1 4.18603e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4159 | 6.4159 | 6.4159 | 0.0 | 87.21 Neigh | 0.5374 | 0.5374 | 0.5374 | 0.0 | 7.30 Comm | 0.11529 | 0.11529 | 0.11529 | 0.0 | 1.57 Output | 0.016436 | 0.016436 | 0.016436 | 0.0 | 0.22 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.2709 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104081 -235.96653 -235.96653 -43.509269 187.9847 -152.79116 -165.72135 -235.96653 0 104100 -235.96733 -235.96733 -0.78531331 -2.5386384 -1.3678617 1.5505602 -235.96733 0 104200 -235.96744 -235.96744 1.6405565 4.5391419 0.3766429 0.0058848313 -235.96744 0 104300 -235.96744 -235.96744 -1.2087899 -0.13974311 -1.3441451 -2.1424813 -235.96744 0 104400 -235.96744 -235.96744 -0.19241342 -0.52662597 -0.13155692 0.08094263 -235.96744 0 104500 -235.96744 -235.96744 -0.074260681 -0.062675781 -0.10706261 -0.053043654 -235.96744 0 104600 -235.96744 -235.96744 -0.0079855567 -0.1357986 0.035947667 0.07589426 -235.96744 0 104700 -235.96744 -235.96744 0.0047325092 -0.010393464 0.01087717 0.013713822 -235.96744 0 104800 -235.96744 -235.96744 0.00081416466 0.0048461088 0.005921893 -0.0083255078 -235.96744 0 104900 -235.96744 -235.96744 4.3965371e-07 3.3668368e-07 5.7433394e-07 4.079435e-07 -235.96744 0 105000 -235.96744 -235.96744 -2.5127387e-09 -2.3173073e-09 -3.2203142e-09 -2.0005947e-09 -235.96744 0 105031 -235.96744 -235.96744 2.7934856e-09 2.5593496e-09 2.8763953e-09 2.9447121e-09 -235.96744 0 Loop time of 19.5878 on 1 procs for 950 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 = -235.966528342 -235.967438528 -235.967438528 Force two-norm initial, final = 0.645104 1.24163e-11 Force max component initial, final = 0.409255 6.41138e-12 Final line search alpha, max atom move = 1 6.41138e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 90.41 Neigh | 0.52422 | 0.52422 | 0.52422 | 0.0 | 2.68 Comm | 0.45747 | 0.45747 | 0.45747 | 0.0 | 2.34 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.023219 | 0.023219 | 0.023219 | 0.0 | 0.12 Other | | 0.8731 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 105031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105031 -236.00327 -236.00327 -35.591598 200.52777 -171.49479 -135.80778 -236.00327 0 105100 -236.00394 -236.00394 -0.44687924 1.5593945 -1.7271506 -1.1728816 -236.00394 0 105200 -236.00396 -236.00396 -0.026586351 0.28753733 -0.19269231 -0.17460407 -236.00396 0 105300 -236.00396 -236.00396 -0.1223782 -0.024965402 0.13525104 -0.47742023 -236.00396 0 105400 -236.00396 -236.00396 0.0012051709 -0.0076047002 0.021834667 -0.010614454 -236.00396 0 105500 -236.00396 -236.00396 -0.012515927 -0.10598935 0.01523306 0.053208507 -236.00396 0 105600 -236.00396 -236.00396 0.028515648 0.038193833 0.065596837 -0.018243725 -236.00396 0 105700 -236.00396 -236.00396 -0.067352345 -0.062787181 -0.070207773 -0.069062079 -236.00396 0 105797 -236.00396 -236.00396 -0.00079063638 -0.00031297293 -0.0017840183 -0.00027491787 -236.00396 0 Loop time of 16.0179 on 1 procs for 766 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 = -236.003274267 -236.003962024 -236.003962024 Force two-norm initial, final = 0.650187 6.40227e-06 Force max component initial, final = 0.436515 3.88428e-06 Final line search alpha, max atom move = 1 3.88428e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 88.91 Neigh | 0.54262 | 0.54262 | 0.54262 | 0.0 | 3.39 Comm | 0.36394 | 0.36394 | 0.36394 | 0.0 | 2.27 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.018662 | 0.018662 | 0.018662 | 0.0 | 0.12 Other | | 0.851 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 105797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105797 -236.02462 -236.02462 -20.424805 200.84382 -183.51188 -78.606355 -236.02462 0 105800 -236.02478 -236.02478 1.1477957 -3.7082363 25.372106 -18.220483 -236.02478 0 105900 -236.02496 -236.02496 -1.357112 -0.44567534 -3.0196816 -0.60597903 -236.02496 0 106000 -236.02496 -236.02496 -0.39103453 -0.024132999 -0.79123567 -0.35773492 -236.02496 0 106100 -236.02496 -236.02496 -0.05635761 -0.092297783 0.36881996 -0.44559501 -236.02496 0 106200 -236.02496 -236.02496 -0.0055057717 -0.11522441 0.1343509 -0.035643803 -236.02496 0 106300 -236.02496 -236.02496 0.0085117291 0.0080556769 0.00051555305 0.016963957 -236.02496 0 106400 -236.02496 -236.02496 -0.0084927978 -0.0088738448 -0.00215109 -0.014453459 -236.02496 0 106500 -236.02496 -236.02496 0.0020809053 0.00094560836 0.0096105045 -0.004313397 -236.02496 0 106600 -236.02496 -236.02496 3.8593136e-06 -1.0526658e-06 -2.1241031e-06 1.475471e-05 -236.02496 0 106700 -236.02496 -236.02496 -2.5963158e-08 -1.0393731e-08 -1.2335881e-08 -5.5159863e-08 -236.02496 0 106725 -236.02496 -236.02496 -1.1683012e-08 -1.0772683e-08 -1.6894052e-08 -7.3823004e-09 -236.02496 0 Loop time of 18.8437 on 1 procs for 928 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 = -236.024621634 -236.024963653 -236.024963653 Force two-norm initial, final = 0.617954 6.24059e-11 Force max component initial, final = 0.437165 3.67823e-11 Final line search alpha, max atom move = 1 3.67823e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.164 | 17.164 | 17.164 | 0.0 | 91.08 Neigh | 0.26857 | 0.26857 | 0.26857 | 0.0 | 1.43 Comm | 0.47334 | 0.47334 | 0.47334 | 0.0 | 2.51 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.01999 | 0.01999 | 0.01999 | 0.0 | 0.11 Other | | 0.9177 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 106725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106725 -236.02265 -236.02265 2.2955424 185.95879 -187.24782 8.1756557 -236.02265 0 106800 -236.02281 -236.02281 1.1401392 1.6461272 -0.0093765403 1.7836668 -236.02281 0 106900 -236.02281 -236.02281 -0.14265747 -0.30706983 0.82572658 -0.94662917 -236.02281 0 107000 -236.02282 -236.02282 -0.18194402 -0.036043651 -0.089568246 -0.42022015 -236.02282 0 107100 -236.02282 -236.02282 0.18427359 -0.076806148 0.55719339 0.072433526 -236.02282 0 107200 -236.02282 -236.02282 -0.43622188 -0.59277011 -0.45737988 -0.25851564 -236.02282 0 107300 -236.02282 -236.02282 0.030361021 0.043837262 0.068408083 -0.021162281 -236.02282 0 107400 -236.02282 -236.02282 0.046711473 0.081687357 0.13338813 -0.074941065 -236.02282 0 107500 -236.02282 -236.02282 -0.010089056 0.044344508 -0.050940632 -0.023671045 -236.02282 0 107600 -236.02282 -236.02282 0.0090336504 0.06076544 -0.024521349 -0.0091431392 -236.02282 0 107700 -236.02282 -236.02282 0.031744927 0.084310261 0.0091075358 0.0018169831 -236.02282 0 107800 -236.02282 -236.02282 0.0039334061 0.00016242318 0.00013364597 0.011504149 -236.02282 0 107900 -236.02282 -236.02282 0.00010566357 0.0024919703 0.0017225103 -0.0038974899 -236.02282 0 108000 -236.02282 -236.02282 -1.219956e-06 2.1401207e-05 -1.9429474e-05 -5.6316013e-06 -236.02282 0 108100 -236.02282 -236.02282 -5.0192946e-07 -3.3744235e-07 -2.621131e-07 -9.0623293e-07 -236.02282 0 108200 -236.02282 -236.02282 -5.2386749e-09 -5.3362858e-09 -1.2241931e-08 1.862192e-09 -236.02282 0 108300 -236.02282 -236.02282 2.125531e-12 -2.4415263e-09 3.0893206e-09 -6.4141767e-10 -236.02282 0 108314 -236.02282 -236.02282 3.2155964e-10 -1.2806742e-10 -9.7092956e-10 2.0636759e-09 -236.02282 0 Loop time of 32.2222 on 1 procs for 1589 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 = -236.022647161 -236.022815859 -236.022815859 Force two-norm initial, final = 0.574888 6.78997e-12 Force max component initial, final = 0.407552 4.4916e-12 Final line search alpha, max atom move = 1 4.4916e-12 Iterations, force evaluations = 1589 3178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.706 | 29.706 | 29.706 | 0.0 | 92.19 Neigh | 0.0053813 | 0.0053813 | 0.0053813 | 0.0 | 0.02 Comm | 0.68702 | 0.68702 | 0.68702 | 0.0 | 2.13 Output | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.00 Modify | 0.0048974 | 0.0048974 | 0.0048974 | 0.0 | 0.02 Other | | 1.818 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 108314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108314 -235.99128 -235.99128 31.305114 156.02462 -182.14356 120.03427 -235.99128 0 108400 -235.99183 -235.99183 0.98174617 -1.0493296 2.3190297 1.6755384 -235.99183 0 108500 -235.99183 -235.99183 -0.048721474 0.091665527 -0.44172933 0.20389938 -235.99183 0 108600 -235.99183 -235.99183 0.12219759 0.25485708 -0.44098799 0.55272366 -235.99183 0 108700 -235.99183 -235.99183 0.2281165 -0.27331293 0.21016553 0.74749691 -235.99183 0 108800 -235.99183 -235.99183 -0.036916157 0.003855242 -0.067175532 -0.047428181 -235.99183 0 108900 -235.99183 -235.99183 -0.0098753776 -0.032329822 -0.048076346 0.050780036 -235.99183 0 109000 -235.99183 -235.99183 0.025420116 0.019228389 0.042589713 0.014442245 -235.99183 0 109100 -235.99183 -235.99183 -0.0031304194 -0.020685867 0.0080219329 0.0032726759 -235.99183 0 109197 -235.99183 -235.99183 0.00022960328 0.00017186682 0.0002869154 0.00023002761 -235.99183 0 Loop time of 18.1966 on 1 procs for 883 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 = -235.99128282 -235.991834589 -235.991834589 Force two-norm initial, final = 0.587589 9.00472e-07 Force max component initial, final = 0.396439 6.24723e-07 Final line search alpha, max atom move = 1 6.24723e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.545 | 16.545 | 16.545 | 0.0 | 90.92 Neigh | 0.28877 | 0.28877 | 0.28877 | 0.0 | 1.59 Comm | 0.38745 | 0.38745 | 0.38745 | 0.0 | 2.13 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.018997 | 0.018997 | 0.018997 | 0.0 | 0.10 Other | | 0.956 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 109197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109197 -235.9281 -235.9281 62.735383 112.70301 -168.54563 244.04877 -235.9281 0 109200 -235.92834 -235.92834 -13.438025 -123.20048 -10.345076 93.231478 -235.92834 0 109300 -235.92986 -235.92986 -9.8616691 -13.904895 -5.2720627 -10.40805 -235.92986 0 109400 -235.92988 -235.92988 -0.81565329 -0.020380142 -1.8069938 -0.61958593 -235.92988 0 109500 -235.92988 -235.92988 -0.22489618 -0.4642745 -0.70355152 0.49313747 -235.92988 0 109600 -235.92988 -235.92988 0.27926347 0.41021781 0.24515199 0.18242061 -235.92988 0 109700 -235.92988 -235.92988 0.089171833 0.1609088 0.19439274 -0.087786046 -235.92988 0 109800 -235.92988 -235.92988 0.25109389 0.17300209 0.39373612 0.18654345 -235.92988 0 109900 -235.92988 -235.92988 -0.033223212 0.11631867 -0.13212106 -0.083867248 -235.92988 0 110000 -235.92988 -235.92988 0.047146553 0.03632196 0.016421773 0.088695924 -235.92988 0 110100 -235.92988 -235.92988 -0.041802089 -0.018980083 -0.064330039 -0.042096143 -235.92988 0 110200 -235.92988 -235.92988 -0.014290124 -0.0033300265 -0.020315988 -0.019224357 -235.92988 0 110297 -235.92988 -235.92988 0.00010949573 -0.002437141 -0.00034539287 0.0031110211 -235.92988 0 Loop time of 22.9481 on 1 procs for 1100 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 = -235.92810314 -235.929884521 -235.929884521 Force two-norm initial, final = 0.703285 1.05717e-05 Force max component initial, final = 0.531215 6.77081e-06 Final line search alpha, max atom move = 1 6.77081e-06 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.527 | 20.527 | 20.527 | 0.0 | 89.45 Neigh | 0.725 | 0.725 | 0.725 | 0.0 | 3.16 Comm | 0.47359 | 0.47359 | 0.47359 | 0.0 | 2.06 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.00 Modify | 0.0032463 | 0.0032463 | 0.0032463 | 0.0 | 0.01 Other | | 1.219 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 97 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 : 110297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110297 -235.8354 -235.8354 93.635875 62.412114 -148.23615 366.73167 -235.8354 0 110300 -235.83594 -235.83594 16.254889 -228.93869 28.838339 248.86502 -235.83594 0 110400 -235.83911 -235.83911 12.062679 26.344525 20.387418 -10.543906 -235.83911 0 110500 -235.83913 -235.83913 0.34935462 -0.1381676 0.0293155 1.156916 -235.83913 0 110600 -235.83913 -235.83913 0.16504732 -0.86726726 0.85939236 0.50301687 -235.83913 0 110700 -235.83913 -235.83913 -0.24288549 -0.4730619 0.061352694 -0.31694726 -235.83913 0 110800 -235.83913 -235.83913 0.013181021 0.013418351 -0.045690828 0.071815539 -235.83913 0 110900 -235.83913 -235.83913 -0.015209884 -0.081280002 0.095436647 -0.059786296 -235.83913 0 110998 -235.83913 -235.83913 -0.0055393656 -0.0034207845 0.0088196554 -0.022016968 -235.83913 0 Loop time of 15.2241 on 1 procs for 701 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 = -235.835395894 -235.839130479 -235.839130479 Force two-norm initial, final = 0.89376 6.48364e-05 Force max component initial, final = 0.798375 4.79224e-05 Final line search alpha, max atom move = 1 4.79224e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 85.83 Neigh | 0.91041 | 0.91041 | 0.91041 | 0.0 | 5.98 Comm | 0.3361 | 0.3361 | 0.3361 | 0.0 | 2.21 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.01 Other | | 0.9084 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110998 -235.7195 -235.7195 119.32544 9.2178687 -124.58525 473.3437 -235.7195 0 111000 -235.71989 -235.71989 36.267758 60.778494 74.47449 -26.44971 -235.71989 0 111100 -235.72531 -235.72531 1.4023606 28.921211 -15.380197 -9.333932 -235.72531 0 111200 -235.7254 -235.7254 -1.0703361 -2.2165076 -0.10178486 -0.89271576 -235.7254 0 111300 -235.7254 -235.7254 -0.28097391 -0.95808133 0.42390862 -0.30874901 -235.7254 0 111400 -235.7254 -235.7254 0.11944021 -0.19844502 0.38737422 0.16939141 -235.7254 0 111500 -235.7254 -235.7254 -0.0038024343 -0.025598407 -0.1690911 0.18328221 -235.7254 0 111600 -235.7254 -235.7254 0.0088722095 -0.096136282 0.12925174 -0.0064988305 -235.7254 0 111700 -235.7254 -235.7254 0.0060522948 -0.0005353528 0.0021470233 0.016545214 -235.7254 0 111800 -235.7254 -235.7254 0.00017525764 0.00014695289 0.00021426297 0.00016455707 -235.7254 0 111900 -235.7254 -235.7254 2.4088191e-08 5.0020333e-08 -4.6780265e-09 2.6922266e-08 -235.7254 0 112000 -235.7254 -235.7254 9.3978912e-09 1.06207e-08 -6.9266444e-09 2.4499618e-08 -235.7254 0 112100 -235.7254 -235.7254 6.1804074e-10 -4.1140052e-11 1.0284695e-09 8.6679281e-10 -235.7254 0 112109 -235.7254 -235.7254 -5.533609e-10 -1.7154848e-09 -2.2929939e-09 2.348396e-09 -235.7254 0 Loop time of 23.3981 on 1 procs for 1111 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 = -235.719495726 -235.725397464 -235.725397464 Force two-norm initial, final = 1.09508 8.38228e-12 Force max component initial, final = 1.0307 5.11255e-12 Final line search alpha, max atom move = 1 5.11255e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.765 | 20.765 | 20.765 | 0.0 | 88.75 Neigh | 0.88659 | 0.88659 | 0.88659 | 0.0 | 3.79 Comm | 0.49047 | 0.49047 | 0.49047 | 0.0 | 2.10 Output | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.09 Modify | 0.023554 | 0.023554 | 0.023554 | 0.0 | 0.10 Other | | 1.211 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 122 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 : 112109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112109 -235.58899 -235.58899 137.18061 -38.300774 -100.18534 550.02793 -235.58899 0 112200 -235.59656 -235.59656 -2.3401637 -6.0050058 -4.1329408 3.1174555 -235.59656 0 112300 -235.59664 -235.59664 -2.8675375 -1.246286 0.54663429 -7.9029609 -235.59664 0 112400 -235.59665 -235.59665 0.41018363 0.80313528 -0.45289959 0.88031519 -235.59665 0 112500 -235.59665 -235.59665 -0.035864263 -0.027474414 -0.11904043 0.038922054 -235.59665 0 112600 -235.59665 -235.59665 0.18713384 0.20575211 0.21657665 0.13907277 -235.59665 0 112700 -235.59665 -235.59665 -0.15322914 -0.26759369 -0.26359097 0.071497239 -235.59665 0 112800 -235.59665 -235.59665 -0.14621483 -0.147334 -0.19641223 -0.094898264 -235.59665 0 112900 -235.59665 -235.59665 0.060024561 -0.035956315 -0.029596069 0.24562607 -235.59665 0 113000 -235.59665 -235.59665 0.17437011 0.21172225 0.24854723 0.062840851 -235.59665 0 113100 -235.59665 -235.59665 0.044854423 0.064659976 0.0024219055 0.067481387 -235.59665 0 113200 -235.59665 -235.59665 0.022591471 0.056844046 -0.0047381976 0.015668566 -235.59665 0 113300 -235.59665 -235.59665 0.0076004075 0.019333335 0.031221267 -0.02775338 -235.59665 0 113400 -235.59665 -235.59665 0.000418879 0.00085039715 -0.0012415981 0.0016478379 -235.59665 0 113428 -235.59665 -235.59665 0.002643677 0.0081926853 -0.0068312345 0.0065695803 -235.59665 0 Loop time of 27.9291 on 1 procs for 1319 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 = -235.588994981 -235.596651003 -235.596651003 Force two-norm initial, final = 1.25412 2.81673e-05 Force max component initial, final = 1.19803 1.78537e-05 Final line search alpha, max atom move = 1 1.78537e-05 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.657 | 24.657 | 24.657 | 0.0 | 88.29 Neigh | 1.278 | 1.278 | 1.278 | 0.0 | 4.58 Comm | 0.67356 | 0.67356 | 0.67356 | 0.0 | 2.41 Output | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.00 Modify | 0.020094 | 0.020094 | 0.020094 | 0.0 | 0.07 Other | | 1.3 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113428 -235.45256 -235.45256 146.83818 -75.478438 -78.093827 594.08682 -235.45256 0 113500 -235.46082 -235.46082 -2.1968124 7.4620904 2.0446566 -16.097184 -235.46082 0 113600 -235.46118 -235.46118 -3.822154 -6.050465 -2.5067511 -2.909246 -235.46118 0 113700 -235.46118 -235.46118 0.16430885 -0.01867806 0.52315759 -0.011552963 -235.46118 0 113800 -235.46118 -235.46118 -0.1863658 -0.10161436 -0.22387749 -0.23360556 -235.46118 0 113900 -235.46118 -235.46118 -0.060298385 -0.1236766 -0.053388635 -0.0038299239 -235.46118 0 114000 -235.46118 -235.46118 -0.017736383 -0.073416357 -0.047607332 0.06781454 -235.46118 0 114100 -235.46118 -235.46118 0.0054255718 0.00097903278 -0.0097369822 0.025034665 -235.46118 0 114200 -235.46118 -235.46118 4.4997093e-05 -0.0011869806 0.0010879559 0.000234016 -235.46118 0 114300 -235.46118 -235.46118 1.3289114e-06 8.8725779e-07 1.0427544e-06 2.056722e-06 -235.46118 0 114400 -235.46118 -235.46118 -3.5472581e-09 -1.7563403e-09 -1.1941708e-09 -7.6912632e-09 -235.46118 0 114496 -235.46118 -235.46118 8.9173092e-10 1.1540672e-09 1.233937e-09 2.8718855e-10 -235.46118 0 Loop time of 22.578 on 1 procs for 1068 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 = -235.452564864 -235.461180262 -235.461180262 Force two-norm initial, final = 1.35121 4.11176e-12 Force max component initial, final = 1.29446 2.6897e-12 Final line search alpha, max atom move = 1 2.6897e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.721 | 19.721 | 19.721 | 0.0 | 87.35 Neigh | 1.0603 | 1.0603 | 1.0603 | 0.0 | 4.70 Comm | 0.58125 | 0.58125 | 0.58125 | 0.0 | 2.57 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0030096 | 0.0030096 | 0.0030096 | 0.0 | 0.01 Other | | 1.212 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114496 -235.31768 -235.31768 148.26368 -101.19644 -58.772855 604.76035 -235.31768 0 114500 -235.32294 -235.32294 -469.28102 -385.52558 -651.13857 -371.17892 -235.32294 0 114600 -235.32632 -235.32632 8.9006575 -8.8968461 19.526079 16.07274 -235.32632 0 114700 -235.32633 -235.32633 -1.8227409 -4.0091957 -2.008046 0.54901915 -235.32633 0 114800 -235.32633 -235.32633 -0.59114927 -0.84901556 -0.59340623 -0.33102602 -235.32633 0 114900 -235.32633 -235.32633 0.013482532 0.031581837 -0.012446337 0.021312095 -235.32633 0 115000 -235.32633 -235.32633 0.0010430528 0.00040003526 0.002676113 5.3010106e-05 -235.32633 0 115100 -235.32633 -235.32633 4.5731581e-05 -4.2693145e-05 9.8916008e-05 8.0971879e-05 -235.32633 0 115112 -235.32633 -235.32633 0.00011141067 0.00032630937 -0.00014767537 0.00015559799 -235.32633 0 Loop time of 13.2314 on 1 procs for 616 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 = -235.317681468 -235.326332901 -235.326332901 Force two-norm initial, final = 1.37762 8.52545e-07 Force max component initial, final = 1.31823 7.11713e-07 Final line search alpha, max atom move = 1 7.11713e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.422 | 11.422 | 11.422 | 0.0 | 86.32 Neigh | 0.76922 | 0.76922 | 0.76922 | 0.0 | 5.81 Comm | 0.3099 | 0.3099 | 0.3099 | 0.0 | 2.34 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 0.14 Other | | 0.7121 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 114 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 : 115112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115112 -235.19001 -235.19001 142.77434 -115.14126 -43.461019 586.92529 -235.19001 0 115200 -235.19786 -235.19786 -8.0735755 -11.319125 -9.2081556 -3.6934453 -235.19786 0 115300 -235.19796 -235.19796 0.12787259 0.16058381 0.23018517 -0.007151208 -235.19796 0 115400 -235.19796 -235.19796 -0.1054371 -0.058415167 1.6365081 -1.8944043 -235.19796 0 115500 -235.19796 -235.19796 -0.035813374 0.008731653 0.0029741921 -0.11914597 -235.19796 0 115600 -235.19796 -235.19796 -0.00026775151 0.00014613957 -0.000523128 -0.00042626611 -235.19796 0 115700 -235.19796 -235.19796 -0.00014651879 -2.7292609e-05 -0.00019530916 -0.0002169546 -235.19796 0 115800 -235.19796 -235.19796 -2.0126974e-05 -1.5346524e-05 -3.7631505e-05 -7.4028928e-06 -235.19796 0 115900 -235.19796 -235.19796 -5.866883e-08 -2.3903305e-08 -7.3604704e-08 -7.849848e-08 -235.19796 0 116000 -235.19796 -235.19796 4.201125e-10 -2.6162042e-09 -6.5947173e-10 4.5360134e-09 -235.19796 0 116019 -235.19796 -235.19796 5.5455394e-10 1.8811425e-09 8.4425899e-10 -1.0617397e-09 -235.19796 0 Loop time of 19.112 on 1 procs for 907 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 = -235.190006855 -235.197959615 -235.197959615 Force two-norm initial, final = 1.34067 7.43067e-12 Force max component initial, final = 1.27988 4.10462e-12 Final line search alpha, max atom move = 1 4.10462e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.838 | 16.838 | 16.838 | 0.0 | 88.10 Neigh | 0.92712 | 0.92712 | 0.92712 | 0.0 | 4.85 Comm | 0.44779 | 0.44779 | 0.44779 | 0.0 | 2.34 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.018646 | 0.018646 | 0.018646 | 0.0 | 0.10 Other | | 0.8803 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116019 -235.07356 -235.07356 132.27255 -118.40909 -31.674898 546.90163 -235.07356 0 116100 -235.08019 -235.08019 38.699926 42.761434 50.01867 23.319675 -235.08019 0 116200 -235.08032 -235.08032 1.3907883 -1.3598869 2.9976837 2.5345681 -235.08032 0 116300 -235.08033 -235.08033 -0.52158566 -0.50557842 -0.48824468 -0.57093389 -235.08033 0 116400 -235.08033 -235.08033 -0.35452605 -0.43834888 -0.69290443 0.067675174 -235.08033 0 116500 -235.08033 -235.08033 -0.14328119 -0.21699705 -0.10628084 -0.10656567 -235.08033 0 116600 -235.08033 -235.08033 0.0020519518 0.0017701713 0.0041409151 0.00024476916 -235.08033 0 116700 -235.08033 -235.08033 -0.00028885094 -0.00038405793 -0.001924339 0.0014418441 -235.08033 0 116770 -235.08033 -235.08033 -9.5281702e-07 4.6600351e-06 5.1061863e-06 -1.2624672e-05 -235.08033 0 Loop time of 16.1332 on 1 procs for 751 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 = -235.073557801 -235.080331824 -235.080331824 Force two-norm initial, final = 1.25254 6.12608e-08 Force max component initial, final = 1.1931 2.75385e-08 Final line search alpha, max atom move = 1 2.75385e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.085 | 14.085 | 14.085 | 0.0 | 87.31 Neigh | 0.80559 | 0.80559 | 0.80559 | 0.0 | 4.99 Comm | 0.28754 | 0.28754 | 0.28754 | 0.0 | 1.78 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.003104 | 0.003104 | 0.003104 | 0.0 | 0.02 Other | | 0.9512 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 116770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116770 -234.971 -234.971 117.71036 -114.1788 -22.704405 490.01427 -234.971 0 116800 -234.97584 -234.97584 19.005173 51.175542 -11.452057 17.292035 -234.97584 0 116900 -234.97634 -234.97634 5.3355777 10.831725 -1.6222026 6.7972106 -234.97634 0 117000 -234.97637 -234.97637 -1.2455079 -6.3881063 3.3423317 -0.69074913 -234.97637 0 117100 -234.97637 -234.97637 -0.23087568 -1.1760073 -0.31242756 0.79580782 -234.97637 0 117200 -234.97637 -234.97637 -0.8335131 -0.58314203 -1.3962709 -0.52112637 -234.97637 0 117300 -234.97637 -234.97637 -0.090214962 -0.24008838 -0.12368809 0.093131585 -234.97637 0 117400 -234.97637 -234.97637 0.00079315256 0.027628213 0.021955304 -0.04720406 -234.97637 0 117500 -234.97637 -234.97637 0.10086507 0.14263206 0.1078961 0.052067057 -234.97637 0 117600 -234.97637 -234.97637 0.015849492 -0.046582077 -0.013556528 0.10768708 -234.97637 0 117700 -234.97637 -234.97637 -0.020978342 0.0085593423 -0.013396368 -0.058098001 -234.97637 0 117800 -234.97637 -234.97637 0.0077922037 2.4935074e-05 -0.00015007731 0.023501753 -234.97637 0 117900 -234.97637 -234.97637 0.0010799293 0.00068079639 -0.001467038 0.0040260295 -234.97637 0 118000 -234.97637 -234.97637 -0.00031115255 -0.00052656266 -0.00048775248 8.085749e-05 -234.97637 0 118100 -234.97637 -234.97637 1.0120302e-07 6.2281006e-07 1.28189e-06 -1.601091e-06 -234.97637 0 118200 -234.97637 -234.97637 3.4577088e-08 3.7545734e-07 -3.2415112e-07 5.2425048e-08 -234.97637 0 118258 -234.97637 -234.97637 -8.7846017e-08 -2.1015705e-08 -7.7674536e-08 -1.6484781e-07 -234.97637 0 Loop time of 30.8977 on 1 procs for 1488 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 = -234.970998926 -234.976368249 -234.976368249 Force two-norm initial, final = 1.12522 4.0803e-10 Force max component initial, final = 1.06942 3.59738e-10 Final line search alpha, max atom move = 1 3.59738e-10 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.539 | 27.539 | 27.539 | 0.0 | 89.13 Neigh | 1.1355 | 1.1355 | 1.1355 | 0.0 | 3.68 Comm | 0.56092 | 0.56092 | 0.56092 | 0.0 | 1.82 Output | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.00 Modify | 0.02029 | 0.02029 | 0.02029 | 0.0 | 0.07 Other | | 1.641 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 159 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 : 118258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118258 -234.88399 -234.88399 100.72168 -102.66991 -15.813044 420.64798 -234.88399 0 118300 -234.88765 -234.88765 -8.042836 12.061301 -17.395233 -18.794576 -234.88765 0 118400 -234.88789 -234.88789 -3.1753808 -12.556694 1.0780757 1.9524762 -234.88789 0 118500 -234.88792 -234.88792 0.80039832 1.0157094 0.63191318 0.75357238 -234.88792 0 118600 -234.88792 -234.88792 0.36739514 0.66100096 -0.040801803 0.48198625 -234.88792 0 118700 -234.88792 -234.88792 0.0077647249 -0.0013713111 -0.015207031 0.039872517 -234.88792 0 118800 -234.88792 -234.88792 -0.0017115352 -0.014304757 0.021106283 -0.011936131 -234.88792 0 118899 -234.88792 -234.88792 0.00013355398 2.2672033e-05 0.00053980838 -0.00016181847 -234.88792 0 Loop time of 13.79 on 1 procs for 641 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 = -234.883991858 -234.887917349 -234.887917349 Force two-norm initial, final = 0.967871 1.39728e-06 Force max component initial, final = 0.918366 1.17882e-06 Final line search alpha, max atom move = 1 1.17882e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.774 | 11.774 | 11.774 | 0.0 | 85.38 Neigh | 0.90286 | 0.90286 | 0.90286 | 0.0 | 6.55 Comm | 0.36368 | 0.36368 | 0.36368 | 0.0 | 2.64 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.01 Other | | 0.7477 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 118899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118899 -234.81343 -234.81343 82.137058 -87.270035 -10.460757 344.14197 -234.81343 0 118900 -234.81361 -234.81361 -51.678214 -66.546527 -43.073364 -45.414751 -234.81361 0 119000 -234.81601 -234.81601 1.7996918 3.496828 -0.42132825 2.3235757 -234.81601 0 119100 -234.81604 -234.81604 -2.5021003 -2.0439278 -2.7750236 -2.6873495 -234.81604 0 119200 -234.81604 -234.81604 -0.54086014 -0.31602102 -0.7595011 -0.54705831 -234.81604 0 119300 -234.81605 -234.81605 -0.1453968 -0.049826243 -0.18191708 -0.20444709 -234.81605 0 119400 -234.81605 -234.81605 0.13149558 0.10062853 0.17337812 0.1204801 -234.81605 0 119500 -234.81605 -234.81605 -0.085327422 -0.077629457 -0.089594854 -0.088757954 -234.81605 0 119600 -234.81605 -234.81605 0.0068597191 0.0034544542 0.038460025 -0.021335322 -234.81605 0 119651 -234.81605 -234.81605 -0.00088411095 0.010846717 -0.0027554469 -0.010743603 -234.81605 0 Loop time of 15.8613 on 1 procs for 752 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 = -234.813428311 -234.816045386 -234.816045386 Force two-norm initial, final = 0.793301 3.41711e-05 Force max component initial, final = 0.751576 2.36969e-05 Final line search alpha, max atom move = 1 2.36969e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.829 | 13.829 | 13.829 | 0.0 | 87.19 Neigh | 0.66558 | 0.66558 | 0.66558 | 0.0 | 4.20 Comm | 0.39862 | 0.39862 | 0.39862 | 0.0 | 2.51 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 0.01 Other | | 0.9651 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119651 -234.75984 -234.75984 62.238655 -68.240086 -6.9099119 261.86596 -234.75984 0 119700 -234.76128 -234.76128 15.922222 38.033019 0.21365773 9.5199903 -234.76128 0 119800 -234.76136 -234.76136 0.1316789 -0.45021927 -0.0056165235 0.8508725 -234.76136 0 119900 -234.76136 -234.76136 0.040603214 -0.36029871 0.039838728 0.44226962 -234.76136 0 120000 -234.76136 -234.76136 -0.51997995 -0.84397077 -0.53843735 -0.17753173 -234.76136 0 120100 -234.76136 -234.76136 -0.031787979 -0.050616363 -0.0036120019 -0.041135572 -234.76136 0 120200 -234.76136 -234.76136 -0.0015516652 -0.0014279497 -0.0029971929 -0.00022985295 -234.76136 0 120232 -234.76136 -234.76136 -0.00045564244 -0.00029568059 -0.00090399431 -0.00016725243 -234.76136 0 Loop time of 12.1593 on 1 procs for 581 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 = -234.759835054 -234.761361736 -234.761361736 Force two-norm initial, final = 0.604641 2.12906e-06 Force max component initial, final = 0.572045 1.97509e-06 Final line search alpha, max atom move = 1 1.97509e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 87.81 Neigh | 0.54146 | 0.54146 | 0.54146 | 0.0 | 4.45 Comm | 0.2202 | 0.2202 | 0.2202 | 0.0 | 1.81 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Other | | 0.7189 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 120232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120232 -234.72346 -234.72346 42.538179 -47.417223 -3.5863029 178.61806 -234.72346 0 120300 -234.72415 -234.72415 5.0542386 1.4912565 3.1238557 10.547604 -234.72415 0 120400 -234.72417 -234.72417 0.14693052 0.10883319 0.10111165 0.23084673 -234.72417 0 120500 -234.72417 -234.72417 -0.13299968 -0.13107809 0.28507305 -0.55299402 -234.72417 0 120600 -234.72417 -234.72417 -0.26804706 -0.048520867 -0.25535217 -0.50026815 -234.72417 0 120700 -234.72417 -234.72417 -0.00046377139 0.17978653 -0.021846715 -0.15933113 -234.72417 0 120800 -234.72417 -234.72417 -0.0093178489 0.0084393394 -0.011915963 -0.024476923 -234.72417 0 120900 -234.72417 -234.72417 -0.0013216972 -0.0014266694 -0.0012727364 -0.0012656858 -234.72417 0 121000 -234.72417 -234.72417 0.00015488054 -0.0003042276 -0.00025222596 0.0010210952 -234.72417 0 121081 -234.72417 -234.72417 6.4629308e-08 6.4656053e-08 4.8889377e-08 8.0342494e-08 -234.72417 0 Loop time of 17.4781 on 1 procs for 849 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 = -234.723456356 -234.724172205 -234.724172205 Force two-norm initial, final = 0.41287 2.51564e-10 Force max component initial, final = 0.390271 1.75541e-10 Final line search alpha, max atom move = 1 1.75541e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.483 | 15.483 | 15.483 | 0.0 | 88.59 Neigh | 0.47852 | 0.47852 | 0.47852 | 0.0 | 2.74 Comm | 0.39169 | 0.39169 | 0.39169 | 0.0 | 2.24 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0022459 | 0.0022459 | 0.0022459 | 0.0 | 0.01 Other | | 1.122 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 121081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121081 -234.7044 -234.7044 21.911514 -25.11687 -2.1171641 92.968577 -234.7044 0 121100 -234.70458 -234.70458 10.047819 9.4339559 10.929413 9.7800881 -234.70458 0 121200 -234.7046 -234.7046 -1.636047 -5.83491 -3.4831864 4.4099553 -234.7046 0 121300 -234.70461 -234.70461 0.27639623 0.03102126 0.071259593 0.72690785 -234.70461 0 121400 -234.70461 -234.70461 0.014468848 0.24571125 -0.093299378 -0.10900533 -234.70461 0 121493 -234.70461 -234.70461 -0.013925744 -0.024181743 -0.0096869805 -0.0079085093 -234.70461 0 Loop time of 8.64727 on 1 procs for 412 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 = -234.70440311 -234.704609598 -234.704609598 Force two-norm initial, final = 0.215428 6.28969e-05 Force max component initial, final = 0.20316 5.28486e-05 Final line search alpha, max atom move = 1 5.28486e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6317 | 7.6317 | 7.6317 | 0.0 | 88.26 Neigh | 0.37425 | 0.37425 | 0.37425 | 0.0 | 4.33 Comm | 0.16926 | 0.16926 | 0.16926 | 0.0 | 1.96 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.01 Other | | 0.4709 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 121493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121493 -234.70271 -234.70271 2.1113701 -2.4939546 -0.17330833 9.0013733 -234.70271 0 121500 -234.70271 -234.70271 1.9535359 -0.043257188 -0.69839587 6.6022606 -234.70271 0 121600 -234.70272 -234.70272 0.11056874 0.24578715 -0.03261335 0.11853241 -234.70272 0 121700 -234.70272 -234.70272 0.029506171 0.36955751 -0.043341879 -0.23769711 -234.70272 0 121800 -234.70272 -234.70272 0.012183129 0.027535053 -0.006952409 0.015966743 -234.70272 0 121900 -234.70272 -234.70272 -0.00014736607 -0.00038657572 0.00041719193 -0.00047271443 -234.70272 0 122000 -234.70272 -234.70272 -9.3943348e-08 -8.9162752e-08 -8.4915739e-08 -1.0775155e-07 -234.70272 0 122062 -234.70272 -234.70272 3.1501427e-09 2.9879864e-09 -1.7716483e-09 8.2340899e-09 -234.70272 0 Loop time of 11.3257 on 1 procs for 569 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 = -234.702705206 -234.702719617 -234.702719617 Force two-norm initial, final = 0.0236918 2.4111e-11 Force max component initial, final = 0.0196718 1.79949e-11 Final line search alpha, max atom move = 1 1.79949e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 91.02 Neigh | 0.065067 | 0.065067 | 0.065067 | 0.0 | 0.57 Comm | 0.27447 | 0.27447 | 0.27447 | 0.0 | 2.42 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.16 Other | | 0.6595 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122062 -234.71837 -234.71837 -18.002804 19.270217 1.4823443 -74.760973 -234.71837 0 122100 -234.7185 -234.7185 -2.7219018 -0.71489993 -1.5007301 -5.9500754 -234.7185 0 122200 -234.71851 -234.71851 -0.03468368 -0.30821374 0.25043212 -0.046269414 -234.71851 0 122300 -234.71851 -234.71851 0.14488436 0.096540955 0.62381947 -0.28570733 -234.71851 0 122400 -234.71851 -234.71851 0.13807644 0.047293074 0.30495555 0.061980687 -234.71851 0 122500 -234.71851 -234.71851 -0.00016474887 -0.000647104 0.00010265765 5.0199739e-05 -234.71851 0 122600 -234.71851 -234.71851 -8.2556771e-07 -1.1291052e-06 -4.7237618e-06 3.3761639e-06 -234.71851 0 122700 -234.71851 -234.71851 -2.7676502e-07 2.4221198e-06 -2.3226409e-06 -9.2977395e-07 -234.71851 0 122776 -234.71851 -234.71851 -3.3544614e-08 -1.3407365e-08 -5.0427798e-08 -3.6798678e-08 -234.71851 0 Loop time of 14.5141 on 1 procs for 714 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 = -234.718370218 -234.718508252 -234.718508252 Force two-norm initial, final = 0.172744 2.39604e-10 Force max component initial, final = 0.163385 1.10201e-10 Final line search alpha, max atom move = 1 1.10201e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.1 | 13.1 | 13.1 | 0.0 | 90.26 Neigh | 0.24883 | 0.24883 | 0.24883 | 0.0 | 1.71 Comm | 0.27348 | 0.27348 | 0.27348 | 0.0 | 1.88 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.01 Other | | 0.8896 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 122776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122776 -234.75137 -234.75137 -36.784484 40.777922 3.8006606 -154.93203 -234.75137 0 122800 -234.75187 -234.75187 -18.42929 -32.916146 0.2786444 -22.650367 -234.75187 0 122900 -234.75194 -234.75194 -0.24987251 0.30287619 -1.1065312 0.05403745 -234.75194 0 123000 -234.75194 -234.75194 0.062690235 0.10304446 -0.15594421 0.24097046 -234.75194 0 123100 -234.75194 -234.75194 0.035221207 0.054914882 0.1297431 -0.078994358 -234.75194 0 123200 -234.75194 -234.75194 -0.10049395 -0.047441974 -0.12969161 -0.12434827 -234.75194 0 123300 -234.75194 -234.75194 -0.0065934305 -0.010014097 -0.0031433551 -0.0066228394 -234.75194 0 123400 -234.75194 -234.75194 -0.00011127937 -9.8050506e-05 -6.7341011e-05 -0.00016844658 -234.75194 0 123500 -234.75194 -234.75194 5.5480519e-05 5.2554111e-05 5.2307297e-05 6.158015e-05 -234.75194 0 123600 -234.75194 -234.75194 2.0014523e-08 3.2278033e-08 7.8857469e-09 1.987979e-08 -234.75194 0 123700 -234.75194 -234.75194 3.721275e-09 4.368904e-09 -5.2450775e-10 7.3194289e-09 -234.75194 0 123757 -234.75194 -234.75194 -2.8599376e-10 -4.0185759e-10 7.9868151e-12 -4.6411051e-10 -234.75194 0 Loop time of 19.911 on 1 procs for 981 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 = -234.751372807 -234.751938974 -234.751938974 Force two-norm initial, final = 0.358048 2.84049e-12 Force max component initial, final = 0.338573 1.01424e-12 Final line search alpha, max atom move = 1 1.01424e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.066 | 18.066 | 18.066 | 0.0 | 90.73 Neigh | 0.52763 | 0.52763 | 0.52763 | 0.0 | 2.65 Comm | 0.36682 | 0.36682 | 0.36682 | 0.0 | 1.84 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0027032 | 0.0027032 | 0.0027032 | 0.0 | 0.01 Other | | 0.9472 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 123757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123757 -234.80161 -234.80161 -55.579024 60.546745 6.0648995 -233.34872 -234.80161 0 123800 -234.80285 -234.80285 1.6704371 -0.60156816 2.3044045 3.3084751 -234.80285 0 123900 -234.8029 -234.8029 -3.3519654 -3.6323141 -6.8960395 0.47245756 -234.8029 0 124000 -234.8029 -234.8029 0.18491692 0.55034284 0.24262873 -0.23822082 -234.8029 0 124100 -234.8029 -234.8029 0.27155887 0.54410692 0.53364708 -0.26307738 -234.8029 0 124200 -234.8029 -234.8029 0.0056392151 0.053437904 -0.046435036 0.0099147773 -234.8029 0 124300 -234.8029 -234.8029 0.0018996227 0.0014003962 0.0039855624 0.00031290962 -234.8029 0 124400 -234.8029 -234.8029 3.1238289e-06 8.2377978e-07 1.7807375e-06 6.7669695e-06 -234.8029 0 124500 -234.8029 -234.8029 -9.9500907e-10 7.2567604e-08 -6.13769e-08 -1.4175731e-08 -234.8029 0 124597 -234.8029 -234.8029 -1.0137065e-08 -1.2154432e-08 -6.9151187e-09 -1.1341645e-08 -234.8029 0 Loop time of 17.1066 on 1 procs for 840 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 = -234.801614228 -234.802899201 -234.802899201 Force two-norm initial, final = 0.538639 3.93953e-11 Force max component initial, final = 0.509872 2.65509e-11 Final line search alpha, max atom move = 1 2.65509e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.31 | 15.31 | 15.31 | 0.0 | 89.50 Neigh | 0.40715 | 0.40715 | 0.40715 | 0.0 | 2.38 Comm | 0.35777 | 0.35777 | 0.35777 | 0.0 | 2.09 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.018534 | 0.018534 | 0.018534 | 0.0 | 0.11 Other | | 1.013 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 124597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124597 -234.86887 -234.86887 -72.929019 78.282767 9.8903151 -306.96014 -234.86887 0 124600 -234.86931 -234.86931 -15.5206 -307.18471 94.451961 166.17095 -234.86931 0 124700 -234.87108 -234.87108 1.178374 -4.1685931 -0.9007846 8.6044996 -234.87108 0 124800 -234.87112 -234.87112 0.34642123 1.863031 0.50136248 -1.3251298 -234.87112 0 124900 -234.87112 -234.87112 0.41079503 0.53889931 0.15671567 0.53677012 -234.87112 0 125000 -234.87112 -234.87112 -0.01936928 -0.092984396 0.011662613 0.023213941 -234.87112 0 125100 -234.87112 -234.87112 0.028806759 0.026572513 -0.0019932895 0.061841054 -234.87112 0 125197 -234.87112 -234.87112 -0.00048855089 0.0024811815 0.00032327468 -0.0042701088 -234.87112 0 Loop time of 12.706 on 1 procs for 600 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 = -234.868867382 -234.871124096 -234.871124096 Force two-norm initial, final = 0.707926 1.08794e-05 Force max component initial, final = 0.670586 9.32885e-06 Final line search alpha, max atom move = 1 9.32885e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 86.59 Neigh | 0.70366 | 0.70366 | 0.70366 | 0.0 | 5.54 Comm | 0.27396 | 0.27396 | 0.27396 | 0.0 | 2.16 Output | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.01 Other | | 0.7238 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 125197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125197 -234.95265 -234.95265 -89.961863 92.65896 13.550149 -376.0947 -234.95265 0 125200 -234.95333 -234.95333 -17.797915 -379.47847 101.52612 224.55861 -234.95333 0 125300 -234.95607 -234.95607 -1.8208194 6.837025 -5.6207142 -6.678769 -234.95607 0 125400 -234.9561 -234.9561 -0.047669567 -0.27077837 0.38431698 -0.25654732 -234.9561 0 125500 -234.9561 -234.9561 0.11985625 -0.38497675 0.24908784 0.49545764 -234.9561 0 125600 -234.9561 -234.9561 -0.30669315 -0.40190429 -0.31023371 -0.20794145 -234.9561 0 125700 -234.9561 -234.9561 -0.041834677 -0.027818136 -0.065949823 -0.031736074 -234.9561 0 125800 -234.9561 -234.9561 0.0062108726 0.016080974 0.015953237 -0.013401593 -234.9561 0 125900 -234.9561 -234.9561 0.00030574041 -0.00045008346 0.00038598627 0.00098131842 -234.9561 0 126000 -234.9561 -234.9561 -4.1481824e-08 1.8723862e-07 6.3162662e-07 -9.4331072e-07 -234.9561 0 126100 -234.9561 -234.9561 -8.8461618e-09 9.132228e-09 -3.0050476e-08 -5.6202373e-09 -234.9561 0 126200 -234.9561 -234.9561 6.2419057e-10 1.0971233e-09 2.2567346e-09 -1.4812861e-09 -234.9561 0 126300 -234.9561 -234.9561 5.3001063e-10 -1.3000689e-10 -6.8021735e-11 1.7880605e-09 -234.9561 0 126324 -234.9561 -234.9561 7.3840516e-10 2.3376868e-09 1.2592584e-09 -1.3817297e-09 -234.9561 0 Loop time of 23.1122 on 1 procs for 1127 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 = -234.952654549 -234.956097324 -234.956097324 Force two-norm initial, final = 0.865702 6.70329e-12 Force max component initial, final = 0.82141 5.10345e-12 Final line search alpha, max atom move = 1 5.10345e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.414 | 20.414 | 20.414 | 0.0 | 88.32 Neigh | 0.83679 | 0.83679 | 0.83679 | 0.0 | 3.62 Comm | 0.49097 | 0.49097 | 0.49097 | 0.0 | 2.12 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.0030103 | 0.0030103 | 0.0030103 | 0.0 | 0.01 Other | | 1.367 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 126324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126324 -235.0521 -235.0521 -105.39835 102.56605 19.146354 -437.90746 -235.0521 0 126400 -235.05677 -235.05677 -4.6028854 -23.005607 20.196993 -11.000042 -235.05677 0 126500 -235.05685 -235.05685 -0.8439856 0.089974194 0.71715218 -3.3390832 -235.05685 0 126600 -235.05685 -235.05685 -0.88475349 -1.0868486 -0.96032169 -0.60709022 -235.05685 0 126700 -235.05685 -235.05685 0.21004859 0.24593398 -0.41347112 0.7976829 -235.05685 0 126800 -235.05685 -235.05685 -0.0076094205 -0.046448346 0.00027145152 0.023348633 -235.05685 0 126900 -235.05685 -235.05685 -0.0010274029 -0.0089467204 -0.001891239 0.0077557506 -235.05685 0 127000 -235.05685 -235.05685 0.0062519369 0.019993437 0.0061314958 -0.0073691222 -235.05685 0 127100 -235.05685 -235.05685 -0.000678885 0.0051238665 -0.00078891336 -0.0063716082 -235.05685 0 127200 -235.05685 -235.05685 0.00060021947 0.0027017777 0.0010124879 -0.0019136072 -235.05685 0 127300 -235.05685 -235.05685 0.0019768817 0.0021188984 0.0030204832 0.0007912636 -235.05685 0 127400 -235.05685 -235.05685 0.00151118 -0.0014395533 0.0046719894 0.0013011039 -235.05685 0 127500 -235.05685 -235.05685 -8.5382359e-08 -5.4187508e-07 3.2595211e-07 -4.0224107e-08 -235.05685 0 Loop time of 24.4113 on 1 procs for 1176 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 = -235.052099515 -235.056847982 -235.056847982 Force two-norm initial, final = 1.00555 2.74931e-09 Force max component initial, final = 0.956118 1.18253e-09 Final line search alpha, max atom move = 1 1.18253e-09 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.844 | 21.844 | 21.844 | 0.0 | 89.48 Neigh | 0.67604 | 0.67604 | 0.67604 | 0.0 | 2.77 Comm | 0.55465 | 0.55465 | 0.55465 | 0.0 | 2.27 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0032635 | 0.0032635 | 0.0032635 | 0.0 | 0.01 Other | | 1.333 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 127500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127500 -235.16567 -235.16567 -117.79458 107.3272 26.475178 -487.18611 -235.16567 0 127600 -235.17157 -235.17157 -6.4205182 3.2651414 -10.565207 -11.96149 -235.17157 0 127700 -235.1717 -235.1717 -0.51833099 0.79326279 -2.7783286 0.43007286 -235.1717 0 127800 -235.17171 -235.17171 1.3946334 2.700928 0.37870948 1.1042628 -235.17171 0 127900 -235.17171 -235.17171 -0.065278563 -0.20780225 -0.26543946 0.27740602 -235.17171 0 128000 -235.17171 -235.17171 -0.35491705 0.015357629 -0.25742058 -0.8226882 -235.17171 0 128100 -235.17171 -235.17171 0.25353201 0.33465597 0.24427423 0.18166583 -235.17171 0 128200 -235.17171 -235.17171 -0.048443792 -0.15867387 -0.10301804 0.11636053 -235.17171 0 128300 -235.17171 -235.17171 -0.2877401 -0.567163 -0.13373429 -0.16232302 -235.17171 0 128400 -235.17171 -235.17171 -0.054533294 0.093878165 -0.089293805 -0.16818424 -235.17171 0 128500 -235.17171 -235.17171 0.079064218 0.12111776 0.057083814 0.058991079 -235.17171 0 128600 -235.17171 -235.17171 0.020887368 0.042062827 0.0069440428 0.013655235 -235.17171 0 128700 -235.17171 -235.17171 0.0045762874 -0.0086432483 0.013656143 0.0087159671 -235.17171 0 128800 -235.17171 -235.17171 -0.0018963235 -0.0031182599 -0.0033635854 0.00079287478 -235.17171 0 128900 -235.17171 -235.17171 -0.00011228858 -8.4806542e-05 -3.6969824e-05 -0.00021508938 -235.17171 0 129000 -235.17171 -235.17171 7.3832603e-09 -4.3445086e-08 5.4030124e-08 1.1564743e-08 -235.17171 0 129003 -235.17171 -235.17171 -1.3115862e-09 -2.7681733e-09 -5.1080644e-09 3.9414789e-09 -235.17171 0 Loop time of 31.132 on 1 procs for 1503 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 = -235.165669307 -235.171710584 -235.171710584 Force two-norm initial, final = 1.11624 2.46544e-11 Force max component initial, final = 1.06333 1.11453e-11 Final line search alpha, max atom move = 1 1.11453e-11 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.73 | 27.73 | 27.73 | 0.0 | 89.07 Neigh | 1.0677 | 1.0677 | 1.0677 | 0.0 | 3.43 Comm | 0.60493 | 0.60493 | 0.60493 | 0.0 | 1.94 Output | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.00 Modify | 0.02098 | 0.02098 | 0.02098 | 0.0 | 0.07 Other | | 1.707 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 162 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 : 129003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129003 -235.29088 -235.29088 -127.25659 104.58259 36.720368 -523.07274 -235.29088 0 129100 -235.29797 -235.29797 0.2966648 -3.5270454 1.0164598 3.40058 -235.29797 0 129200 -235.29803 -235.29803 2.2417202 -2.2083469 4.3288094 4.6046982 -235.29803 0 129300 -235.29804 -235.29804 -0.18880082 -0.97674658 1.2255119 -0.81516775 -235.29804 0 129400 -235.29804 -235.29804 -0.049185545 -0.13332942 0.06064512 -0.074872333 -235.29804 0 129500 -235.29804 -235.29804 0.082335166 0.039226626 0.070945811 0.13683306 -235.29804 0 129600 -235.29804 -235.29804 0.02897444 0.12333553 -0.059457806 0.023045598 -235.29804 0 129700 -235.29804 -235.29804 -0.0090924446 -0.004146841 -0.012800903 -0.01032959 -235.29804 0 129800 -235.29804 -235.29804 -3.3664636e-05 5.0515911e-05 -2.1867083e-05 -0.00012964274 -235.29804 0 129900 -235.29804 -235.29804 4.0076692e-07 9.4919822e-08 3.617313e-06 -2.5099321e-06 -235.29804 0 130000 -235.29804 -235.29804 -7.5699996e-09 -6.0343703e-09 -3.5592777e-09 -1.3116351e-08 -235.29804 0 130100 -235.29804 -235.29804 -1.7968773e-09 -2.0774841e-09 -2.9291547e-09 -3.8399317e-10 -235.29804 0 130138 -235.29804 -235.29804 -2.8375556e-09 -5.3816339e-09 -1.0480069e-09 -2.0830259e-09 -235.29804 0 Loop time of 23.6733 on 1 procs for 1135 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 = -235.29088492 -235.298041379 -235.298041379 Force two-norm initial, final = 1.19511 1.32338e-11 Force max component initial, final = 1.14122 1.17343e-11 Final line search alpha, max atom move = 1 1.17343e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 86.24 Neigh | 1.3132 | 1.3132 | 1.3132 | 0.0 | 5.55 Comm | 0.59095 | 0.59095 | 0.59095 | 0.0 | 2.50 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 Modify | 0.019241 | 0.019241 | 0.019241 | 0.0 | 0.08 Other | | 1.333 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 168 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 : 130138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130138 -235.424 -235.424 -132.80448 94.195482 49.171343 -541.78026 -235.424 0 130200 -235.4317 -235.4317 2.7420759 -16.821599 0.41300196 24.634825 -235.4317 0 130300 -235.43188 -235.43188 -0.39928864 0.014196168 -0.69281545 -0.51924663 -235.43188 0 130400 -235.43189 -235.43189 0.29469721 0.19812655 -0.13395595 0.81992103 -235.43189 0 130500 -235.43189 -235.43189 0.07479291 0.083020347 -0.03700929 0.17836767 -235.43189 0 130600 -235.43189 -235.43189 0.023431529 0.0033210469 -0.012312516 0.079286056 -235.43189 0 130700 -235.43189 -235.43189 0.051008005 0.0066552031 0.11577609 0.030592718 -235.43189 0 130778 -235.43189 -235.43189 0.0075463602 0.017549683 0.014094945 -0.0090055483 -235.43189 0 Loop time of 13.4093 on 1 procs for 640 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 = -235.423996195 -235.431888048 -235.431888048 Force two-norm initial, final = 1.23444 7.12441e-05 Force max component initial, final = 1.18155 3.82498e-05 Final line search alpha, max atom move = 1 3.82498e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.719 | 11.719 | 11.719 | 0.0 | 87.40 Neigh | 0.63568 | 0.63568 | 0.63568 | 0.0 | 4.74 Comm | 0.32909 | 0.32909 | 0.32909 | 0.0 | 2.45 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.01795 | 0.01795 | 0.01795 | 0.0 | 0.13 Other | | 0.7069 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 130778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130778 -235.55974 -235.55974 -132.6384 74.178087 65.860872 -537.95416 -235.55974 0 130800 -235.56649 -235.56649 29.412237 14.675804 35.723002 37.837903 -235.56649 0 130900 -235.56769 -235.56769 -1.6935816 -0.92948829 4.3164859 -8.4677423 -235.56769 0 131000 -235.56774 -235.56774 -0.032213359 1.27473 -0.80575314 -0.56561694 -235.56774 0 131100 -235.56774 -235.56774 -0.39565053 -0.15660672 -0.84710976 -0.18323511 -235.56774 0 131200 -235.56774 -235.56774 -0.18995176 -0.13648918 -0.30177341 -0.13159268 -235.56774 0 131300 -235.56774 -235.56774 0.014335604 -0.027204052 0.036962897 0.033247966 -235.56774 0 131400 -235.56774 -235.56774 0.0045414498 -0.0086427095 0.014083624 0.0081834353 -235.56774 0 131500 -235.56774 -235.56774 0.0091026544 0.0045517114 0.015429751 0.0073265007 -235.56774 0 131600 -235.56774 -235.56774 0.00039222122 7.6532501e-05 0.00062481518 0.00047531598 -235.56774 0 131700 -235.56774 -235.56774 -0.00027335498 -0.0013439739 0.0010004862 -0.00047657725 -235.56774 0 131800 -235.56774 -235.56774 0.00014882536 6.9055775e-05 0.00020659014 0.00017083018 -235.56774 0 131900 -235.56774 -235.56774 -5.1072991e-07 -4.7194648e-07 -4.8169864e-07 -5.7854461e-07 -235.56774 0 132000 -235.56774 -235.56774 -5.7129976e-09 -3.6206301e-09 -1.0641724e-08 -2.8766392e-09 -235.56774 0 132025 -235.56774 -235.56774 7.1569596e-09 6.3299141e-10 5.4762958e-09 1.5361592e-08 -235.56774 0 Loop time of 25.9301 on 1 procs for 1247 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 = -235.559740373 -235.567741486 -235.567741486 Force two-norm initial, final = 1.22353 3.68239e-11 Force max component initial, final = 1.17272 3.3494e-11 Final line search alpha, max atom move = 1 3.3494e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.654 | 22.654 | 22.654 | 0.0 | 87.37 Neigh | 1.1572 | 1.1572 | 1.1572 | 0.0 | 4.46 Comm | 0.66677 | 0.66677 | 0.66677 | 0.0 | 2.57 Output | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.00 Modify | 0.036726 | 0.036726 | 0.036726 | 0.0 | 0.14 Other | | 1.415 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132025 -235.69121 -235.69121 -126.43179 42.674768 85.297726 -507.26787 -235.69121 0 132100 -235.69804 -235.69804 24.856112 36.309646 31.46072 6.7979692 -235.69804 0 132200 -235.69845 -235.69845 -15.843795 -26.422162 -10.151084 -10.958138 -235.69845 0 132300 -235.69854 -235.69854 -0.33192055 -0.92984378 1.3322865 -1.3982044 -235.69854 0 132400 -235.69855 -235.69855 -2.021394 -4.0752521 -2.1773256 0.18839585 -235.69855 0 132500 -235.69855 -235.69855 0.14981265 0.20800029 -0.079346903 0.32078456 -235.69855 0 132600 -235.69855 -235.69855 -0.19253553 -0.055724489 -0.21442665 -0.30745544 -235.69855 0 132700 -235.69855 -235.69855 0.17869048 0.14024385 0.19401214 0.20181543 -235.69855 0 132800 -235.69855 -235.69855 0.0050086116 0.020486214 0.069570026 -0.075030405 -235.69855 0 132900 -235.69855 -235.69855 -0.11987118 -0.010741065 -0.20687115 -0.14200133 -235.69855 0 133000 -235.69855 -235.69855 0.037900356 0.058095813 0.015916652 0.039688602 -235.69855 0 133100 -235.69855 -235.69855 0.043645285 0.081400524 -0.021511022 0.071046353 -235.69855 0 133200 -235.69855 -235.69855 0.047550062 0.033186561 0.058189697 0.05127393 -235.69855 0 133300 -235.69855 -235.69855 0.039598264 0.038409439 0.0049899001 0.075395453 -235.69855 0 133400 -235.69855 -235.69855 0.004934127 0.0046227828 0.0034604257 0.0067191724 -235.69855 0 133500 -235.69855 -235.69855 0.00021500293 0.0014370759 -0.0007968548 4.787652e-06 -235.69855 0 133600 -235.69855 -235.69855 -5.6892378e-05 -5.2437707e-05 -7.3463492e-05 -4.4775935e-05 -235.69855 0 133700 -235.69855 -235.69855 -3.395105e-07 2.3814043e-08 -9.7160093e-07 -7.0744599e-08 -235.69855 0 133800 -235.69855 -235.69855 1.4932545e-08 -1.7692619e-09 2.1600449e-08 2.4966449e-08 -235.69855 0 133876 -235.69855 -235.69855 2.0393729e-10 -7.4089111e-10 4.2652092e-10 9.2618205e-10 -235.69855 0 Loop time of 38.9743 on 1 procs for 1851 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 = -235.691208299 -235.698549403 -235.698549403 Force two-norm initial, final = 1.1549 3.03678e-12 Force max component initial, final = 1.10538 2.01865e-12 Final line search alpha, max atom move = 1 2.01865e-12 Iterations, force evaluations = 1851 3702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.296 | 33.296 | 33.296 | 0.0 | 85.43 Neigh | 2.5192 | 2.5192 | 2.5192 | 0.0 | 6.46 Comm | 0.84001 | 0.84001 | 0.84001 | 0.0 | 2.16 Output | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.00 Modify | 0.037841 | 0.037841 | 0.037841 | 0.0 | 0.10 Other | | 2.28 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 338 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133876 -235.81022 -235.81022 -113.93476 1.3763302 107.61822 -450.79882 -235.81022 0 133900 -235.81551 -235.81551 4.6824305 -31.995584 16.590744 29.452132 -235.81551 0 134000 -235.81609 -235.81609 -3.2257955 -5.3575119 -2.2751139 -2.0447606 -235.81609 0 134100 -235.81612 -235.81612 0.13592071 1.0853198 -0.23391317 -0.44364446 -235.81612 0 134200 -235.81612 -235.81612 -0.17022736 -0.026510995 -0.80234964 0.31817856 -235.81612 0 134300 -235.81612 -235.81612 -0.051549887 0.13706863 -0.09307061 -0.19864768 -235.81612 0 134400 -235.81612 -235.81612 0.046189419 0.10166401 0.029677036 0.0072272126 -235.81612 0 134500 -235.81612 -235.81612 0.018093415 0.019415499 0.010599969 0.024264776 -235.81612 0 134600 -235.81612 -235.81612 -0.00056425767 0.00027103038 -0.010673244 0.0087094404 -235.81612 0 134700 -235.81612 -235.81612 -0.00010136898 6.2588492e-05 -2.696397e-05 -0.00033973146 -235.81612 0 134800 -235.81612 -235.81612 -0.00042381336 0.00023959333 -0.00062562009 -0.00088541331 -235.81612 0 134832 -235.81612 -235.81612 -0.00015628118 -0.00014099736 -8.1947345e-05 -0.00024589885 -235.81612 0 Loop time of 19.8412 on 1 procs for 956 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 = -235.810217138 -235.816118132 -235.816118132 Force two-norm initial, final = 1.03663 1.16948e-06 Force max component initial, final = 0.981974 5.35752e-07 Final line search alpha, max atom move = 1 5.35752e-07 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.661 | 17.661 | 17.661 | 0.0 | 89.01 Neigh | 0.77543 | 0.77543 | 0.77543 | 0.0 | 3.91 Comm | 0.4221 | 0.4221 | 0.4221 | 0.0 | 2.13 Output | 0.016781 | 0.016781 | 0.016781 | 0.0 | 0.08 Modify | 0.019235 | 0.019235 | 0.019235 | 0.0 | 0.10 Other | | 0.9466 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 109 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 : 134832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134832 -235.90832 -235.90832 -93.132473 -46.526384 131.99447 -364.86551 -235.90832 0 134900 -235.91215 -235.91215 1.1557569 0.33823847 2.1224714 1.0065609 -235.91215 0 135000 -235.91228 -235.91228 -0.043221156 -2.6469516 1.9625578 0.55473031 -235.91228 0 135100 -235.91228 -235.91228 1.0601636 0.82854549 0.22573234 2.1262128 -235.91228 0 135200 -235.91228 -235.91228 -0.10197707 -0.083631949 -0.11175969 -0.11053958 -235.91228 0 135300 -235.91228 -235.91228 -0.13408698 -0.088825175 0.0046739239 -0.31810969 -235.91228 0 135400 -235.91228 -235.91228 -0.12802805 0.037352641 -0.36688845 -0.054548353 -235.91228 0 135500 -235.91228 -235.91228 -0.034723528 0.079272786 -0.056717693 -0.12672568 -235.91228 0 135600 -235.91228 -235.91228 -0.11737318 -0.14799919 -0.0066254911 -0.19749486 -235.91228 0 135700 -235.91228 -235.91228 0.0078269997 0.0015007244 0.020692342 0.0012879325 -235.91228 0 135800 -235.91228 -235.91228 -0.050262383 -0.048309749 -0.03678723 -0.06569017 -235.91228 0 135900 -235.91228 -235.91228 0.00012710268 0.00022534413 0.0052464439 -0.00509048 -235.91228 0 136000 -235.91228 -235.91228 1.9177098e-05 -3.0587841e-05 6.3838901e-05 2.4280234e-05 -235.91228 0 136100 -235.91228 -235.91228 9.6124282e-08 8.6195657e-08 5.711533e-08 1.4506186e-07 -235.91228 0 136194 -235.91228 -235.91228 -6.0422799e-09 9.6878845e-10 -1.365537e-08 -5.4402585e-09 -235.91228 0 Loop time of 27.5411 on 1 procs for 1362 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 = -235.908318269 -235.912281843 -235.912281843 Force two-norm initial, final = 0.872592 3.67779e-11 Force max component initial, final = 0.794539 2.97234e-11 Final line search alpha, max atom move = 1 2.97234e-11 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.443 | 24.443 | 24.443 | 0.0 | 88.75 Neigh | 0.71177 | 0.71177 | 0.71177 | 0.0 | 2.58 Comm | 0.63829 | 0.63829 | 0.63829 | 0.0 | 2.32 Output | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.00 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.08 Other | | 1.725 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 136194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136194 -235.97854 -235.97854 -66.394782 -97.117498 155.61124 -257.67809 -235.97854 0 136200 -235.97989 -235.97989 -64.66795 -46.918438 -103.27932 -43.806096 -235.97989 0 136300 -235.98057 -235.98057 -0.65104664 -1.6975846 -8.5172841 8.2617287 -235.98057 0 136400 -235.98059 -235.98059 0.27509095 0.663457 -0.031990305 0.19380614 -235.98059 0 136500 -235.9806 -235.9806 0.097676502 -0.14036609 0.06576749 0.3676281 -235.9806 0 136600 -235.9806 -235.9806 0.016485924 -0.021036614 0.10659799 -0.036103607 -235.9806 0 136700 -235.9806 -235.9806 0.0025292054 0.00065203381 -0.0058366535 0.012772236 -235.9806 0 136800 -235.9806 -235.9806 -0.00037552825 -0.0065947023 0.002866238 0.0026018795 -235.9806 0 136900 -235.9806 -235.9806 0.0051129179 0.0080666231 0.0076966636 -0.00042453312 -235.9806 0 137000 -235.9806 -235.9806 -0.0014118039 -0.0022104584 -0.0026168521 0.00059189885 -235.9806 0 137100 -235.9806 -235.9806 -0.0019994355 -0.003118571 -0.0029658039 8.606842e-05 -235.9806 0 137200 -235.9806 -235.9806 -0.0010390805 -0.0019574486 -0.0022389317 0.0010791389 -235.9806 0 137229 -235.9806 -235.9806 -0.00034887572 -0.00090868028 0.00026942716 -0.00040737405 -235.9806 0 Loop time of 21.4723 on 1 procs for 1035 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 = -235.978537669 -235.980596077 -235.980596077 Force two-norm initial, final = 0.702367 2.46916e-06 Force max component initial, final = 0.56099 1.9782e-06 Final line search alpha, max atom move = 1 1.9782e-06 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 89.00 Neigh | 0.85495 | 0.85495 | 0.85495 | 0.0 | 3.98 Comm | 0.52102 | 0.52102 | 0.52102 | 0.0 | 2.43 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.00 Modify | 0.019255 | 0.019255 | 0.019255 | 0.0 | 0.09 Other | | 0.9656 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 137229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137229 -236.01734 -236.01734 -36.898949 -143.57621 174.41213 -141.53277 -236.01734 0 137300 -236.01805 -236.01805 0.59594998 0.79623188 0.37004064 0.62157741 -236.01805 0 137400 -236.01806 -236.01806 -0.3847713 -1.4906084 0.37935099 -0.043056495 -236.01806 0 137500 -236.01806 -236.01806 0.65429384 0.8442793 0.090828965 1.0277732 -236.01806 0 137600 -236.01806 -236.01806 -0.29428489 -1.9801105 0.29579775 0.80145802 -236.01806 0 137700 -236.01806 -236.01806 0.070080376 0.082584167 -0.026488067 0.15414503 -236.01806 0 137800 -236.01806 -236.01806 0.12816745 0.16433604 0.16906015 0.051106164 -236.01806 0 137900 -236.01806 -236.01806 0.052084899 0.056526149 0.021822038 0.07790651 -236.01806 0 138000 -236.01806 -236.01806 -0.035248797 0.11677316 -0.13064418 -0.091875372 -236.01806 0 138100 -236.01806 -236.01806 -0.0059332861 -0.015201637 0.011171788 -0.013770009 -236.01806 0 138200 -236.01806 -236.01806 -0.0022344111 -0.0044961516 0.0011836844 -0.0033907662 -236.01806 0 138297 -236.01806 -236.01806 0.00031454658 0.013099543 0.013692554 -0.025848457 -236.01806 0 Loop time of 21.5124 on 1 procs for 1068 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 = -236.017337757 -236.018057408 -236.018057408 Force two-norm initial, final = 0.585452 6.98763e-05 Force max component initial, final = 0.37965 5.62698e-05 Final line search alpha, max atom move = 1 5.62698e-05 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 90.45 Neigh | 0.39782 | 0.39782 | 0.39782 | 0.0 | 1.85 Comm | 0.392 | 0.392 | 0.392 | 0.0 | 1.82 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.019207 | 0.019207 | 0.019207 | 0.0 | 0.09 Other | | 1.244 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138297 -236.02576 -236.02576 -7.5365685 -179.35056 185.78051 -29.039659 -236.02576 0 138300 -236.02589 -236.02589 0.581079 -0.23676167 7.4424979 -5.4624993 -236.02589 0 138400 -236.02594 -236.02594 1.3931426 -0.35512423 1.847603 2.6869491 -236.02594 0 138500 -236.02594 -236.02594 0.12060528 -0.23710017 0.44128223 0.15763379 -236.02594 0 138600 -236.02594 -236.02594 -0.20606503 -0.071706915 -0.268954 -0.27753417 -236.02594 0 138700 -236.02594 -236.02594 -0.0017666322 -0.20914632 0.0013968727 0.20244955 -236.02594 0 138800 -236.02594 -236.02594 -0.066529123 -0.017858516 -0.041997617 -0.13973124 -236.02594 0 138900 -236.02594 -236.02594 -0.048504278 -0.008785409 -0.01658485 -0.12014257 -236.02594 0 139000 -236.02594 -236.02594 0.0019791215 0.0034677475 0.0039476821 -0.001478065 -236.02594 0 139088 -236.02594 -236.02594 0.0094241191 0.0064532196 0.0051152763 0.016703862 -236.02594 0 Loop time of 15.7159 on 1 procs for 791 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 = -236.025761501 -236.025942805 -236.025942805 Force two-norm initial, final = 0.566032 4.18059e-05 Force max component initial, final = 0.40436 3.63577e-05 Final line search alpha, max atom move = 1 3.63577e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.385 | 14.385 | 14.385 | 0.0 | 91.53 Neigh | 0.19567 | 0.19567 | 0.19567 | 0.0 | 1.25 Comm | 0.30984 | 0.30984 | 0.30984 | 0.0 | 1.97 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 0.01 Other | | 0.8229 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139088 -236.00453 -236.00453 21.370261 0.69204411 -18.016286 81.435024 -236.00453 0 139100 -236.00468 -236.00468 -0.40964414 -8.5119565 -0.45977144 7.7427955 -236.00468 0 139200 -236.00472 -236.00472 0.045084755 -0.30910167 -0.81802932 1.2623852 -236.00472 0 139300 -236.00472 -236.00472 0.38915625 0.79087313 0.003675028 0.37292057 -236.00472 0 139400 -236.00472 -236.00472 0.19651912 0.25856332 0.21035862 0.12063542 -236.00472 0 139500 -236.00472 -236.00472 -0.0047020604 -0.11828216 0.23619881 -0.13202283 -236.00472 0 139600 -236.00472 -236.00472 0.0077107029 0.019318333 0.0033982822 0.00041549362 -236.00472 0 139700 -236.00472 -236.00472 0.018419842 0.017718829 0.0092941976 0.028246498 -236.00472 0 139800 -236.00472 -236.00472 2.148402e-05 2.2058962e-05 -0.00025349787 0.00029589096 -236.00472 0 139847 -236.00472 -236.00472 -0.00632623 -0.007633311 -0.0069069806 -0.0044383984 -236.00472 0 Loop time of 15.2541 on 1 procs for 759 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 = -236.004526419 -236.004723138 -236.004723138 Force two-norm initial, final = 0.186795 2.48799e-05 Force max component initial, final = 0.177246 1.66148e-05 Final line search alpha, max atom move = 1 1.66148e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.615 | 13.615 | 13.615 | 0.0 | 89.26 Neigh | 0.28209 | 0.28209 | 0.28209 | 0.0 | 1.85 Comm | 0.34515 | 0.34515 | 0.34515 | 0.0 | 2.26 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.12 Other | | 0.993 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139847 -235.98326 -235.98326 21.032097 -198.8211 179.57872 82.33867 -235.98326 0 139900 -235.98361 -235.98361 -3.1971009 -3.1028482 -8.2001164 1.7116619 -235.98361 0 140000 -235.98362 -235.98362 -0.21533947 -0.12052407 -0.64564489 0.12015055 -235.98362 0 140100 -235.98362 -235.98362 -0.11711623 -0.14605647 -0.46856172 0.26326951 -235.98362 0 140200 -235.98362 -235.98362 1.1304688 1.4148919 -0.60594024 2.5824549 -235.98362 0 140300 -235.98362 -235.98362 0.0076600357 0.039155639 0.033204472 -0.049380004 -235.98362 0 140400 -235.98362 -235.98362 0.00012688955 0.00010214225 0.00026208366 1.6442731e-05 -235.98362 0 140500 -235.98362 -235.98362 5.3563705e-05 4.1573477e-05 8.6821715e-05 3.2295924e-05 -235.98362 0 140600 -235.98362 -235.98362 1.0007628e-05 9.037595e-06 9.2174723e-06 1.1767817e-05 -235.98362 0 140657 -235.98362 -235.98362 2.1070497e-08 2.0907856e-08 1.5690816e-08 2.6612818e-08 -235.98362 0 Loop time of 16.2033 on 1 procs for 810 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 = -235.983262382 -235.983616483 -235.983616483 Force two-norm initial, final = 0.611794 8.29505e-11 Force max component initial, final = 0.432757 5.79238e-11 Final line search alpha, max atom move = 1 5.79238e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 91.23 Neigh | 0.28588 | 0.28588 | 0.28588 | 0.0 | 1.76 Comm | 0.26658 | 0.26658 | 0.26658 | 0.0 | 1.65 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 0.01 Other | | 0.8653 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 140657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140657 -235.94549 -235.94549 37.681736 -203.66978 171.62538 145.08961 -235.94549 0 140700 -235.9462 -235.9462 -1.5305131 -1.483219 -2.46105 -0.64727035 -235.9462 0 140800 -235.94623 -235.94623 -0.47472564 -0.45880178 -0.42979292 -0.53558223 -235.94623 0 140900 -235.94623 -235.94623 -0.011579872 -0.030399118 0.04828995 -0.052630446 -235.94623 0 141000 -235.94623 -235.94623 -0.01777846 -0.045208891 0.027588946 -0.035715434 -235.94623 0 141100 -235.94623 -235.94623 0.01180892 0.006904334 0.018637399 0.0098850254 -235.94623 0 141200 -235.94623 -235.94623 1.1480183e-05 -2.9038243e-05 4.2752679e-05 2.0726114e-05 -235.94623 0 141300 -235.94623 -235.94623 6.6186622e-07 6.3686988e-06 2.7244512e-06 -7.1075514e-06 -235.94623 0 141400 -235.94623 -235.94623 1.0256341e-07 1.0869968e-07 1.1033136e-07 8.8659188e-08 -235.94623 0 141500 -235.94623 -235.94623 1.1527137e-08 2.5788145e-08 3.5754838e-09 5.217783e-09 -235.94623 0 141583 -235.94623 -235.94623 4.5138377e-10 -4.4371478e-11 1.2750074e-10 1.271022e-09 -235.94623 0 Loop time of 18.6556 on 1 procs for 926 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 = -235.945492003 -235.946229574 -235.946229574 Force two-norm initial, final = 0.664883 4.10796e-12 Force max component initial, final = 0.443339 2.76649e-12 Final line search alpha, max atom move = 1 2.76649e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.796 | 16.796 | 16.796 | 0.0 | 90.03 Neigh | 0.44552 | 0.44552 | 0.44552 | 0.0 | 2.39 Comm | 0.46838 | 0.46838 | 0.46838 | 0.0 | 2.51 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0024796 | 0.0024796 | 0.0024796 | 0.0 | 0.01 Other | | 0.943 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 141583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141583 -235.89947 -235.89947 47.108801 -194.44358 155.55685 180.21314 -235.89947 0 141600 -235.90032 -235.90032 -7.3649396 45.444636 -11.252787 -56.286667 -235.90032 0 141700 -235.90047 -235.90047 3.5485728 1.9520977 6.6520671 2.0415536 -235.90047 0 141800 -235.90048 -235.90048 -0.45115941 0.65360764 -1.1668959 -0.84019001 -235.90048 0 141900 -235.90048 -235.90048 -0.41304181 -0.77509858 -1.7954932 1.3314663 -235.90048 0 142000 -235.90048 -235.90048 0.0056469995 0.028980081 0.0075060703 -0.019545152 -235.90048 0 142100 -235.90048 -235.90048 -0.02979646 -0.053258431 -0.072001233 0.035870285 -235.90048 0 142200 -235.90048 -235.90048 -0.0019239124 -0.004804718 0.003189204 -0.0041562232 -235.90048 0 142300 -235.90048 -235.90048 -6.270136e-06 -8.7827605e-06 -9.5305839e-06 -4.9706366e-07 -235.90048 0 142400 -235.90048 -235.90048 -1.4546309e-09 -2.9091352e-09 -2.2387984e-09 7.8404101e-10 -235.90048 0 142420 -235.90048 -235.90048 -3.7503111e-09 -5.0031548e-09 -2.0386897e-09 -4.2090887e-09 -235.90048 0 Loop time of 17.0455 on 1 procs for 837 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 = -235.899469034 -235.900479097 -235.900479097 Force two-norm initial, final = 0.676028 1.95738e-11 Force max component initial, final = 0.423293 1.08964e-11 Final line search alpha, max atom move = 1 1.08964e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 87.72 Neigh | 0.69703 | 0.69703 | 0.69703 | 0.0 | 4.09 Comm | 0.33027 | 0.33027 | 0.33027 | 0.0 | 1.94 Output | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.10 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.13 Other | | 1.027 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 142420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142420 -235.85249 -235.85249 48.429705 -173.29059 133.35142 185.22828 -235.85249 0 142500 -235.8535 -235.8535 -10.645765 -17.499618 -10.124267 -4.3134109 -235.8535 0 142600 -235.85352 -235.85352 -0.08488305 0.16409017 0.013084118 -0.43182344 -235.85352 0 142700 -235.85352 -235.85352 -0.62643503 -0.51925847 -0.50049806 -0.85954856 -235.85352 0 142800 -235.85352 -235.85352 -0.06414305 -0.05875206 -0.086252532 -0.04742456 -235.85352 0 142900 -235.85352 -235.85352 0.034641478 0.009629819 0.054681964 0.03961265 -235.85352 0 142967 -235.85352 -235.85352 -0.01193591 -0.0084244948 -0.014670384 -0.012712852 -235.85352 0 Loop time of 11.3344 on 1 procs for 547 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 = -235.852494576 -235.853515823 -235.853515823 Force two-norm initial, final = 0.63167 6.0011e-05 Force max component initial, final = 0.403277 3.1938e-05 Final line search alpha, max atom move = 1 3.1938e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.084 | 10.084 | 10.084 | 0.0 | 88.97 Neigh | 0.38645 | 0.38645 | 0.38645 | 0.0 | 3.41 Comm | 0.29585 | 0.29585 | 0.29585 | 0.0 | 2.61 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.19 Other | | 0.5455 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 142967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142967 -235.81034 -235.81034 43.945143 -142.64363 107.2336 167.24546 -235.81034 0 143000 -235.81112 -235.81112 1.9275558 12.418007 -17.500021 10.864682 -235.81112 0 143100 -235.81116 -235.81116 1.7001851 1.7657101 0.89353821 2.441307 -235.81116 0 143200 -235.81116 -235.81116 -0.20606624 -0.16837599 -0.69959557 0.24977284 -235.81116 0 143300 -235.81116 -235.81116 0.015481624 0.24328534 -0.3938224 0.19698194 -235.81116 0 143400 -235.81116 -235.81116 -0.011587268 0.020157149 -0.04748432 -0.0074346322 -235.81116 0 143500 -235.81116 -235.81116 8.1264657e-05 -0.027750036 -0.031521492 0.059515322 -235.81116 0 143600 -235.81116 -235.81116 0.0042093819 -0.0056102981 0.004114037 0.014124407 -235.81116 0 143700 -235.81116 -235.81116 0.0042278319 0.01480694 -0.0011479883 -0.00097545643 -235.81116 0 143782 -235.81116 -235.81116 -9.4892195e-06 -0.0001263064 -0.00012831101 0.00022614975 -235.81116 0 Loop time of 16.4713 on 1 procs for 815 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 = -235.810343508 -235.811159115 -235.811159115 Force two-norm initial, final = 0.53994 6.32172e-07 Force max component initial, final = 0.364168 4.92393e-07 Final line search alpha, max atom move = 1 4.92393e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.697 | 14.697 | 14.697 | 0.0 | 89.22 Neigh | 0.4146 | 0.4146 | 0.4146 | 0.0 | 2.52 Comm | 0.42749 | 0.42749 | 0.42749 | 0.0 | 2.60 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 0.01 Other | | 0.9301 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143782 -235.77718 -235.77718 34.671951 -106.89552 78.546225 132.36515 -235.77718 0 143800 -235.77762 -235.77762 20.18782 39.978654 -22.663771 43.248577 -235.77762 0 143900 -235.77769 -235.77769 0.72355515 -0.044679446 -0.60085132 2.8161962 -235.77769 0 144000 -235.77769 -235.77769 -0.033773145 -0.66981049 0.49546894 0.073022114 -235.77769 0 144100 -235.77769 -235.77769 -0.0891939 -0.5302543 0.41926151 -0.15658891 -235.77769 0 144200 -235.77769 -235.77769 -0.17192339 -0.18820532 -0.26677415 -0.060790708 -235.77769 0 144300 -235.77769 -235.77769 -0.10195401 -0.09914312 -0.13556111 -0.071157781 -235.77769 0 144400 -235.77769 -235.77769 -0.051091057 -0.14932464 -0.069573771 0.065625241 -235.77769 0 144500 -235.77769 -235.77769 0.011268781 0.028750923 -0.017090475 0.022145895 -235.77769 0 144585 -235.77769 -235.77769 0.00017909331 0.0002671712 0.00033437454 -6.4265797e-05 -235.77769 0 Loop time of 16.3579 on 1 procs for 803 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 = -235.777183155 -235.77768965 -235.77768965 Force two-norm initial, final = 0.414115 9.67134e-07 Force max component initial, final = 0.288249 7.28153e-07 Final line search alpha, max atom move = 1 7.28153e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.708 | 14.708 | 14.708 | 0.0 | 89.91 Neigh | 0.52672 | 0.52672 | 0.52672 | 0.0 | 3.22 Comm | 0.402 | 0.402 | 0.402 | 0.0 | 2.46 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.01 Other | | 0.7186 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 144585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144585 -235.75575 -235.75575 21.92217 -67.573455 48.142862 85.197102 -235.75575 0 144600 -235.75593 -235.75593 4.3263052 7.3297371 1.5114532 4.1377252 -235.75593 0 144700 -235.75597 -235.75597 0.80888208 0.82697394 0.81061011 0.7890622 -235.75597 0 144800 -235.75597 -235.75597 0.15175186 0.3644321 0.15922737 -0.0684039 -235.75597 0 144900 -235.75597 -235.75597 0.17582077 0.22618335 -0.014690071 0.31596905 -235.75597 0 145000 -235.75597 -235.75597 -0.0050260675 -0.0078799109 0.031044097 -0.038242389 -235.75597 0 145100 -235.75597 -235.75597 -0.0038212757 0.0038224744 -0.0041607303 -0.011125571 -235.75597 0 145102 -235.75597 -235.75597 -0.003290742 -8.1300068e-05 -0.017363371 0.0075724448 -235.75597 0 Loop time of 10.4915 on 1 procs for 517 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 = -235.755754086 -235.755968736 -235.755968736 Force two-norm initial, final = 0.263042 4.14401e-05 Force max component initial, final = 0.185548 3.78151e-05 Final line search alpha, max atom move = 1 3.78151e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4534 | 9.4534 | 9.4534 | 0.0 | 90.11 Neigh | 0.27271 | 0.27271 | 0.27271 | 0.0 | 2.60 Comm | 0.19018 | 0.19018 | 0.19018 | 0.0 | 1.81 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.01 Other | | 0.5735 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 145102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145102 -235.74763 -235.74763 8.4549256 -25.372746 18.295454 32.442068 -235.74763 0 145200 -235.74767 -235.74767 0.37736632 0.81411214 0.28800063 0.029986194 -235.74767 0 145300 -235.74767 -235.74767 -0.33615307 -0.37015783 -0.42448706 -0.21381431 -235.74767 0 145400 -235.74767 -235.74767 0.24030711 0.14733076 0.2648698 0.30872078 -235.74767 0 145500 -235.74767 -235.74767 0.047093226 0.10536112 0.056000933 -0.020082371 -235.74767 0 145600 -235.74767 -235.74767 0.040471674 0.037517361 -0.013757458 0.09765512 -235.74767 0 145700 -235.74767 -235.74767 0.00043762662 -0.00021418679 0.0021026302 -0.00057556354 -235.74767 0 145800 -235.74767 -235.74767 1.7269896e-05 0.00021136389 -0.0004137927 0.0002542385 -235.74767 0 145900 -235.74767 -235.74767 6.7063264e-09 3.0645421e-07 1.541864e-07 -4.4052163e-07 -235.74767 0 146000 -235.74767 -235.74767 2.3639452e-09 -3.5833921e-09 5.9944472e-09 4.6807806e-09 -235.74767 0 146028 -235.74767 -235.74767 3.8315688e-09 5.8937043e-09 2.0784204e-09 3.5225817e-09 -235.74767 0 Loop time of 18.589 on 1 procs for 926 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 = -235.74763452 -235.747671491 -235.747671491 Force two-norm initial, final = 0.100003 1.59568e-11 Force max component initial, final = 0.0706586 1.28372e-11 Final line search alpha, max atom move = 1 1.28372e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.073 | 17.073 | 17.073 | 0.0 | 91.84 Neigh | 0.091936 | 0.091936 | 0.091936 | 0.0 | 0.49 Comm | 0.33668 | 0.33668 | 0.33668 | 0.0 | 1.81 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0027378 | 0.0027378 | 0.0027378 | 0.0 | 0.01 Other | | 1.085 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 146028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146028 -235.75337 -235.75337 -6.0218288 16.891455 -12.156956 -22.799985 -235.75337 0 146100 -235.75339 -235.75339 0.27578947 -0.60784924 1.8705111 -0.43529347 -235.75339 0 146200 -235.75339 -235.75339 0.050013173 0.21338462 0.332711 -0.3960561 -235.75339 0 146300 -235.75339 -235.75339 -0.17077575 -0.16118255 -0.34240877 -0.0087359222 -235.75339 0 146400 -235.75339 -235.75339 -0.0044754633 -0.050338305 0.058547548 -0.021635633 -235.75339 0 146500 -235.75339 -235.75339 0.00019310471 0.00032870696 -4.7700054e-05 0.00029830722 -235.75339 0 146600 -235.75339 -235.75339 0.00026461965 0.0003949231 0.00015646103 0.00024247483 -235.75339 0 146700 -235.75339 -235.75339 2.5675013e-06 8.2504065e-06 -2.0441938e-06 1.4962913e-06 -235.75339 0 146800 -235.75339 -235.75339 4.086802e-10 -1.3562981e-09 -4.4610365e-10 3.0284423e-09 -235.75339 0 146863 -235.75339 -235.75339 1.2902967e-09 2.3451599e-09 5.1678258e-10 1.0089476e-09 -235.75339 0 Loop time of 16.707 on 1 procs for 835 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 = -235.75336744 -235.753388221 -235.753388221 Force two-norm initial, final = 0.0687173 9.40079e-12 Force max component initial, final = 0.0496593 5.10766e-12 Final line search alpha, max atom move = 1 5.10766e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.314 | 15.314 | 15.314 | 0.0 | 91.66 Neigh | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.77 Comm | 0.42357 | 0.42357 | 0.42357 | 0.0 | 2.54 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.01 Other | | 0.8378 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146863 -235.77254 -235.77254 -19.492104 58.273702 -41.474121 -75.275894 -235.77254 0 146900 -235.7727 -235.7727 -0.70144654 -2.4326572 -3.7013496 4.0296672 -235.7727 0 147000 -235.77271 -235.77271 -0.22821624 -0.013527797 -0.66336606 -0.0077548636 -235.77271 0 147100 -235.77271 -235.77271 -0.050881559 -0.20528024 0.015836041 0.036799519 -235.77271 0 147200 -235.77271 -235.77271 0.052442001 0.27672745 -0.24051324 0.12111179 -235.77271 0 147300 -235.77271 -235.77271 0.0006251343 -0.040433775 0.039375281 0.0029338962 -235.77271 0 147400 -235.77271 -235.77271 0.009875383 -0.0027154822 0.021901247 0.010440384 -235.77271 0 147488 -235.77271 -235.77271 7.0223598e-05 -0.0025481726 0.001829071 0.00092977235 -235.77271 0 Loop time of 12.7042 on 1 procs for 625 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 = -235.77254247 -235.772711231 -235.772711231 Force two-norm initial, final = 0.229697 7.55278e-06 Force max component initial, final = 0.163951 5.5492e-06 Final line search alpha, max atom move = 1 5.5492e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.564 | 11.564 | 11.564 | 0.0 | 91.03 Neigh | 0.33879 | 0.33879 | 0.33879 | 0.0 | 2.67 Comm | 0.18512 | 0.18512 | 0.18512 | 0.0 | 1.46 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.01 Other | | 0.6143 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 147488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147488 -235.80375 -235.80375 -31.664571 97.087869 -70.327613 -121.75397 -235.80375 0 147500 -235.80409 -235.80409 4.1827603 5.5511225 3.387244 3.6099143 -235.80409 0 147600 -235.80418 -235.80418 -2.2665885 -3.6356145 -5.3196519 2.1555009 -235.80418 0 147700 -235.80418 -235.80418 -1.371928 -1.2577754 -0.46046053 -2.397548 -235.80418 0 147800 -235.80418 -235.80418 -0.24206105 -0.36117374 -0.24379193 -0.12121748 -235.80418 0 147900 -235.80418 -235.80418 -0.0059982783 0.06333777 -0.10856026 0.027227659 -235.80418 0 148000 -235.80418 -235.80418 -0.038346447 0.0015123196 0.002064257 -0.11861592 -235.80418 0 148100 -235.80418 -235.80418 0.032363638 0.020773077 0.04156594 0.034751897 -235.80418 0 148200 -235.80418 -235.80418 0.039485271 -0.10879975 0.056866907 0.17038865 -235.80418 0 148300 -235.80418 -235.80418 0.0048132714 -0.015163452 0.011098242 0.018505024 -235.80418 0 148400 -235.80418 -235.80418 3.313703e-05 3.3947923e-05 2.4960751e-05 4.0502416e-05 -235.80418 0 148500 -235.80418 -235.80418 1.5137509e-06 1.5246751e-06 1.0983788e-06 1.9181988e-06 -235.80418 0 148600 -235.80418 -235.80418 -3.6384031e-07 -7.1815984e-07 -1.388323e-07 -2.3452878e-07 -235.80418 0 148700 -235.80418 -235.80418 5.5902355e-08 5.5091673e-08 5.3217865e-08 5.9397527e-08 -235.80418 0 148800 -235.80418 -235.80418 -5.4169718e-09 -6.5540819e-09 -2.058642e-09 -7.6381916e-09 -235.80418 0 148900 -235.80418 -235.80418 -8.7223557e-10 1.9920678e-10 4.4752618e-10 -3.2634397e-09 -235.80418 0 148923 -235.80418 -235.80418 -1.1692775e-09 5.0085029e-09 -1.1965938e-09 -7.3197416e-09 -235.80418 0 Loop time of 29.1167 on 1 procs for 1435 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 = -235.80374515 -235.804183225 -235.804183225 Force two-norm initial, final = 0.377647 1.98018e-11 Force max component initial, final = 0.265168 1.59425e-11 Final line search alpha, max atom move = 1 1.59425e-11 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.585 | 26.585 | 26.585 | 0.0 | 91.31 Neigh | 0.49369 | 0.49369 | 0.49369 | 0.0 | 1.70 Comm | 0.60116 | 0.60116 | 0.60116 | 0.0 | 2.06 Output | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.00 Modify | 0.004935 | 0.004935 | 0.004935 | 0.0 | 0.02 Other | | 1.431 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 148923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148923 -235.84443 -235.84443 -41.680956 131.12065 -98.281613 -157.8819 -235.84443 0 149000 -235.84516 -235.84516 -0.43259677 4.6602467 -1.8264695 -4.1315675 -235.84516 0 149100 -235.84517 -235.84517 -0.023789791 0.13624364 -0.12923647 -0.078376544 -235.84517 0 149200 -235.84517 -235.84517 0.097691198 0.16024665 0.039079554 0.093747393 -235.84517 0 149300 -235.84517 -235.84517 -0.0032006108 -0.00066249469 0.0084454368 -0.017384775 -235.84517 0 149400 -235.84517 -235.84517 0.0014005957 0.0015647634 0.0021865444 0.00045047936 -235.84517 0 149426 -235.84517 -235.84517 -0.0067525233 -0.010938643 -0.0037055115 -0.0056134151 -235.84517 0 Loop time of 10.5698 on 1 procs for 503 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 = -235.844425514 -235.845170464 -235.845170464 Force two-norm initial, final = 0.502467 2.80072e-05 Force max component initial, final = 0.343823 2.38139e-05 Final line search alpha, max atom move = 1 2.38139e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.321 | 9.321 | 9.321 | 0.0 | 88.19 Neigh | 0.50948 | 0.50948 | 0.50948 | 0.0 | 4.82 Comm | 0.19406 | 0.19406 | 0.19406 | 0.0 | 1.84 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.017807 | 0.017807 | 0.017807 | 0.0 | 0.17 Other | | 0.5272 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 149426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149426 -235.89073 -235.89073 -45.861757 162.34631 -123.11895 -176.81263 -235.89073 0 149500 -235.89167 -235.89167 -1.8259118 5.0684517 -11.906765 1.3605776 -235.89167 0 149600 -235.8917 -235.8917 -0.71482662 0.80511063 -1.3772912 -1.5722993 -235.8917 0 149700 -235.8917 -235.8917 0.12652572 0.081103736 0.7986488 -0.50017538 -235.8917 0 149800 -235.8917 -235.8917 -0.037783197 0.15929827 -0.13990872 -0.13273914 -235.8917 0 149900 -235.8917 -235.8917 -0.1552869 -0.032955989 -0.21967025 -0.21323447 -235.8917 0 150000 -235.8917 -235.8917 0.022558463 0.066739407 -7.4051502e-05 0.0010100348 -235.8917 0 150100 -235.8917 -235.8917 0.00062671634 -0.0024003566 0.0053800407 -0.0010995351 -235.8917 0 150200 -235.8917 -235.8917 3.0157301e-05 -9.4160423e-05 0.0001389778 4.5654526e-05 -235.8917 0 150300 -235.8917 -235.8917 1.3696657e-07 1.6966096e-07 1.0175721e-07 1.3948154e-07 -235.8917 0 150363 -235.8917 -235.8917 -8.1162812e-10 -1.9009502e-09 2.750932e-10 -8.0902731e-10 -235.8917 0 Loop time of 19.5442 on 1 procs for 937 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 = -235.890733069 -235.891700882 -235.891700882 Force two-norm initial, final = 0.594877 4.737e-12 Force max component initial, final = 0.385007 4.13772e-12 Final line search alpha, max atom move = 1 4.13772e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.142 | 17.142 | 17.142 | 0.0 | 87.71 Neigh | 0.88648 | 0.88648 | 0.88648 | 0.0 | 4.54 Comm | 0.44688 | 0.44688 | 0.44688 | 0.0 | 2.29 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0026457 | 0.0026457 | 0.0026457 | 0.0 | 0.01 Other | | 1.066 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150363 -235.93728 -235.93728 -45.76834 184.98047 -145.65797 -176.62752 -235.93728 0 150400 -235.93822 -235.93822 3.0608553 -1.2739121 1.964963 8.4915148 -235.93822 0 150500 -235.93828 -235.93828 0.63501118 1.8883572 -0.17597958 0.19265589 -235.93828 0 150600 -235.93828 -235.93828 0.093006241 0.51996902 0.24274795 -0.48369825 -235.93828 0 150700 -235.93828 -235.93828 0.020204066 -0.095423885 -0.15739667 0.31343275 -235.93828 0 150800 -235.93828 -235.93828 0.015007991 0.021303804 0.085086534 -0.061366367 -235.93828 0 150900 -235.93828 -235.93828 0.049369149 -0.13765948 0.19313685 0.09263008 -235.93828 0 151000 -235.93828 -235.93828 -0.060759101 -0.052175782 -0.044220085 -0.085881436 -235.93828 0 151100 -235.93828 -235.93828 -0.02468127 -0.040721278 -0.0090765596 -0.024245973 -235.93828 0 151191 -235.93828 -235.93828 1.5765257e-06 -0.00056010779 -0.00011538379 0.00068022116 -235.93828 0 Loop time of 17.1303 on 1 procs for 828 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 = -235.93727729 -235.938279367 -235.938279367 Force two-norm initial, final = 0.647667 2.07223e-06 Force max component initial, final = 0.402746 1.48113e-06 Final line search alpha, max atom move = 1 1.48113e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.129 | 15.129 | 15.129 | 0.0 | 88.32 Neigh | 0.69618 | 0.69618 | 0.69618 | 0.0 | 4.06 Comm | 0.33902 | 0.33902 | 0.33902 | 0.0 | 1.98 Output | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.10 Modify | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.01 Other | | 0.9476 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 151191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151191 -235.9772 -235.9772 -38.654479 196.47791 -163.64562 -148.79574 -235.9772 0 151200 -235.97776 -235.97776 11.465897 -7.7316405 28.945871 13.183459 -235.97776 0 151300 -235.97797 -235.97797 -1.0189822 -4.5574683 4.9755431 -3.4750214 -235.97797 0 151400 -235.97798 -235.97798 -0.057891546 -1.1231132 1.2390448 -0.28960623 -235.97798 0 151500 -235.97799 -235.97799 -0.065272553 0.55211048 -0.43601489 -0.31191325 -235.97799 0 151600 -235.97799 -235.97799 0.045246165 0.14036104 -0.17790074 0.1732782 -235.97799 0 151700 -235.97799 -235.97799 -0.10540267 -0.13527849 -0.24852811 0.067598583 -235.97799 0 151800 -235.97799 -235.97799 -0.14252494 -0.23330787 -0.30542209 0.11115513 -235.97799 0 151900 -235.97799 -235.97799 0.04108343 0.072481248 0.093941067 -0.043172024 -235.97799 0 152000 -235.97799 -235.97799 0.015368838 0.015720287 0.018422352 0.011963874 -235.97799 0 152100 -235.97799 -235.97799 3.2396464e-05 1.426117e-05 7.3432072e-06 7.5585014e-05 -235.97799 0 152200 -235.97799 -235.97799 -2.7359344e-08 -1.0753302e-07 -1.012826e-07 1.2673758e-07 -235.97799 0 152285 -235.97799 -235.97799 3.2030045e-10 -1.9590748e-09 1.0106888e-08 -7.186912e-09 -235.97799 0 Loop time of 22.3968 on 1 procs for 1094 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 = -235.977201599 -235.977985767 -235.977985767 Force two-norm initial, final = 0.649044 2.85286e-11 Force max component initial, final = 0.427729 2.20064e-11 Final line search alpha, max atom move = 1 2.20064e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.113 | 20.113 | 20.113 | 0.0 | 89.80 Neigh | 0.5081 | 0.5081 | 0.5081 | 0.0 | 2.27 Comm | 0.37562 | 0.37562 | 0.37562 | 0.0 | 1.68 Output | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.08 Modify | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 0.01 Other | | 1.38 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 152285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152285 -236.00252 -236.00252 -24.42032 197.00233 -175.07629 -95.186989 -236.00252 0 152300 -236.00286 -236.00286 1.3318227 0.032246202 -1.3754051 5.3386271 -236.00286 0 152400 -236.00293 -236.00293 1.7657309 0.96450122 2.5980721 1.7346194 -236.00293 0 152500 -236.00294 -236.00294 0.088666297 0.37504031 -0.12373044 0.014689026 -236.00294 0 152600 -236.00294 -236.00294 0.08002383 0.056304794 0.0863496 0.097417096 -236.00294 0 152700 -236.00294 -236.00294 0.012187274 0.011420557 0.018546366 0.0065949005 -236.00294 0 152800 -236.00294 -236.00294 0.012301926 0.017012736 0.017855628 0.002037414 -236.00294 0 152843 -236.00294 -236.00294 -2.0383693e-06 -6.836898e-06 3.0041584e-06 -2.2823683e-06 -236.00294 0 Loop time of 11.5814 on 1 procs for 558 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 = -236.00252362 -236.002936061 -236.002936061 Force two-norm initial, final = 0.612172 2.51396e-07 Force max component initial, final = 0.428831 6.27495e-08 Final line search alpha, max atom move = 1 6.27495e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.266 | 10.266 | 10.266 | 0.0 | 88.64 Neigh | 0.43644 | 0.43644 | 0.43644 | 0.0 | 3.77 Comm | 0.27799 | 0.27799 | 0.27799 | 0.0 | 2.40 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.5993 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 152843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152843 -236.00526 -236.00526 -2.5221412 182.14227 -179.37758 -10.331108 -236.00526 0 152900 -236.00542 -236.00542 -0.44061094 -0.32235265 0.7231543 -1.7226345 -236.00542 0 153000 -236.00542 -236.00542 -0.12521922 -0.40302507 0.014133593 0.013233829 -236.00542 0 153100 -236.00542 -236.00542 0.1540969 0.12146597 0.64517677 -0.30435205 -236.00542 0 153200 -236.00542 -236.00542 0.095043327 0.25176093 0.02950031 0.0038687415 -236.00542 0 153300 -236.00542 -236.00542 -0.00079827558 0.059591146 0.035719895 -0.097705868 -236.00542 0 153400 -236.00542 -236.00542 0.0098098066 0.0042595197 0.063905484 -0.038735583 -236.00542 0 153500 -236.00542 -236.00542 -0.0017124871 0.0014157155 -0.047125711 0.040572534 -236.00542 0 153600 -236.00542 -236.00542 -0.069390578 -0.065227288 -0.092126384 -0.050818061 -236.00542 0 153700 -236.00542 -236.00542 0.069417215 0.11659285 0.046970073 0.044688726 -236.00542 0 153800 -236.00542 -236.00542 -0.0033375975 -0.0030341201 -0.0047065322 -0.0022721402 -236.00542 0 153900 -236.00542 -236.00542 0.00076287556 0.00086991633 0.0007345974 0.00068411294 -236.00542 0 154000 -236.00542 -236.00542 6.6908144e-09 1.4212474e-08 7.0490232e-09 -1.1890537e-09 -236.00542 0 154070 -236.00542 -236.00542 1.1300416e-08 1.2984374e-08 1.0471758e-08 1.0445116e-08 -236.00542 0 Loop time of 24.6208 on 1 procs for 1227 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 = -236.005260922 -236.005422337 -236.005422337 Force two-norm initial, final = 0.557124 4.35139e-11 Force max component initial, final = 0.39646 2.82525e-11 Final line search alpha, max atom move = 1 2.82525e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.574 | 22.574 | 22.574 | 0.0 | 91.69 Neigh | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.63 Comm | 0.47239 | 0.47239 | 0.47239 | 0.0 | 1.92 Output | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.00 Modify | 0.0032873 | 0.0032873 | 0.0032873 | 0.0 | 0.01 Other | | 1.415 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 154070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154070 -235.97906 -235.97906 26.923697 153.1413 -173.93448 101.56427 -235.97906 0 154100 -235.97945 -235.97945 -3.7951294 -6.2510703 -3.1658502 -1.9684678 -235.97945 0 154200 -235.97948 -235.97948 -1.6540542 -3.728073 -1.0855922 -0.14849729 -235.97948 0 154300 -235.97948 -235.97948 -0.065651387 0.088366595 0.027054574 -0.31237533 -235.97948 0 154400 -235.97948 -235.97948 0.064572807 -0.16385787 -0.39474582 0.7523221 -235.97948 0 154500 -235.97948 -235.97948 -0.032450819 -0.064091242 -0.096827494 0.063566278 -235.97948 0 154600 -235.97948 -235.97948 -0.01003319 0.0075275748 -0.044463316 0.0068361722 -235.97948 0 154700 -235.97948 -235.97948 -0.0066154193 -0.019820627 -0.0092630032 0.009237372 -235.97948 0 154800 -235.97948 -235.97948 -0.0033742258 0.018570118 -0.031095773 0.0024029778 -235.97948 0 154900 -235.97948 -235.97948 -1.6475198e-06 4.0128362e-05 -2.3266173e-05 -2.1804749e-05 -235.97948 0 155000 -235.97948 -235.97948 -2.0493997e-08 -1.4825087e-07 -2.9565139e-07 3.8242027e-07 -235.97948 0 155100 -235.97948 -235.97948 1.2203771e-09 -1.4970265e-08 -3.322397e-09 2.1953793e-08 -235.97948 0 155123 -235.97948 -235.97948 9.440826e-10 7.3031939e-10 7.4862881e-10 1.3532996e-09 -235.97948 0 Loop time of 21.646 on 1 procs for 1053 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 = -235.979060892 -235.979482422 -235.979482422 Force two-norm initial, final = 0.553674 7.09737e-12 Force max component initial, final = 0.378587 2.94545e-12 Final line search alpha, max atom move = 1 2.94545e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 90.62 Neigh | 0.55778 | 0.55778 | 0.55778 | 0.0 | 2.58 Comm | 0.38279 | 0.38279 | 0.38279 | 0.0 | 1.77 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0030224 | 0.0030224 | 0.0030224 | 0.0 | 0.01 Other | | 1.085 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 155123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155123 -235.92109 -235.92109 57.566277 110.36182 -161.46322 223.80023 -235.92109 0 155200 -235.92257 -235.92257 -3.2071913 -7.3237507 -0.31615258 -1.9816706 -235.92257 0 155300 -235.9226 -235.9226 -0.063882443 -0.2070117 -0.037891775 0.05325615 -235.9226 0 155400 -235.9226 -235.9226 0.035119675 0.2810742 -0.19491185 0.019196678 -235.9226 0 155500 -235.9226 -235.9226 0.30309522 0.6872306 -0.11820942 0.34026448 -235.9226 0 155600 -235.9226 -235.9226 -0.025676686 -0.0045404285 -0.047688986 -0.024800643 -235.9226 0 155700 -235.9226 -235.9226 -0.040662116 -0.063152715 -0.080239208 0.021405574 -235.9226 0 155800 -235.9226 -235.9226 -0.0036700144 -0.032264858 0.043382331 -0.022127516 -235.9226 0 155900 -235.9226 -235.9226 1.3952072e-06 1.6166823e-05 -8.8431089e-06 -3.1380927e-06 -235.9226 0 156000 -235.9226 -235.9226 2.4535315e-09 4.5752868e-08 1.0688184e-07 -1.4527411e-07 -235.9226 0 156100 -235.9226 -235.9226 -7.0952292e-09 4.7446839e-10 -2.356366e-08 1.8035043e-09 -235.9226 0 156126 -235.9226 -235.9226 -2.5880385e-08 -1.0266481e-08 -2.6337807e-08 -4.1036866e-08 -235.9226 0 Loop time of 20.5728 on 1 procs for 1003 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 = -235.921091086 -235.922601971 -235.922601971 Force two-norm initial, final = 0.658354 1.10387e-10 Force max component initial, final = 0.487156 8.93163e-11 Final line search alpha, max atom move = 1 8.93163e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.409 | 18.409 | 18.409 | 0.0 | 89.48 Neigh | 0.52765 | 0.52765 | 0.52765 | 0.0 | 2.56 Comm | 0.49758 | 0.49758 | 0.49758 | 0.0 | 2.42 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.018887 | 0.018887 | 0.018887 | 0.0 | 0.09 Other | | 1.119 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 156126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156126 -235.83319 -235.83319 88.366258 60.176254 -142.51449 347.43701 -235.83319 0 156200 -235.83648 -235.83648 -3.34413 7.594392 -11.146394 -6.4803876 -235.83648 0 156300 -235.83655 -235.83655 -0.42724316 0.023088939 1.1680175 -2.4728359 -235.83655 0 156400 -235.83655 -235.83655 0.040380594 -0.16541552 -0.83812893 1.1246862 -235.83655 0 156500 -235.83655 -235.83655 -0.035196932 -0.0082003216 0.010129032 -0.10751951 -235.83655 0 156600 -235.83655 -235.83655 0.037732574 0.036716531 0.028543856 0.047937336 -235.83655 0 156700 -235.83655 -235.83655 0.012495498 -0.02449825 0.020738374 0.041246371 -235.83655 0 156800 -235.83655 -235.83655 0.0057012698 0.0049341852 0.021125027 -0.0089554027 -235.83655 0 156900 -235.83655 -235.83655 0.00065887753 0.00066909174 0.0006452677 0.00066227316 -235.83655 0 157000 -235.83655 -235.83655 4.444734e-08 -1.1645664e-07 2.3281356e-07 1.6985098e-08 -235.83655 0 157100 -235.83655 -235.83655 -5.0370506e-08 -7.1671922e-08 -4.4095804e-08 -3.5343791e-08 -235.83655 0 Loop time of 20.2032 on 1 procs for 974 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 = -235.833194067 -235.83655276 -235.83655276 Force two-norm initial, final = 0.848718 1.99773e-10 Force max component initial, final = 0.756385 1.56061e-10 Final line search alpha, max atom move = 1 1.56061e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 89.27 Neigh | 0.57266 | 0.57266 | 0.57266 | 0.0 | 2.83 Comm | 0.45706 | 0.45706 | 0.45706 | 0.0 | 2.26 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0026004 | 0.0026004 | 0.0026004 | 0.0 | 0.01 Other | | 1.136 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157100 -235.72141 -235.72141 115.37475 8.2401045 -118.41379 456.29792 -235.72141 0 157200 -235.72683 -235.72683 8.9859821 2.39032 4.9343829 19.633243 -235.72683 0 157300 -235.72689 -235.72689 0.011296711 -0.97873688 0.013363809 0.9992632 -235.72689 0 157400 -235.72689 -235.72689 -0.10634629 -0.20306381 0.23513527 -0.35111034 -235.72689 0 157500 -235.72689 -235.72689 0.033057281 0.1006471 -0.0040642217 0.0025889695 -235.72689 0 157600 -235.72689 -235.72689 0.02192721 0.021073331 0.024968528 0.019739771 -235.72689 0 157700 -235.72689 -235.72689 -0.0012067964 0.01938913 -0.0082277608 -0.014781758 -235.72689 0 157728 -235.72689 -235.72689 -0.0063408732 0.0031546307 -0.027402926 0.0052256754 -235.72689 0 Loop time of 13.2957 on 1 procs for 628 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 = -235.721407595 -235.726894908 -235.726894908 Force two-norm initial, final = 1.05467 7.07919e-05 Force max component initial, final = 0.993591 5.96945e-05 Final line search alpha, max atom move = 1 5.96945e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 88.75 Neigh | 0.55205 | 0.55205 | 0.55205 | 0.0 | 4.15 Comm | 0.29383 | 0.29383 | 0.29383 | 0.0 | 2.21 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.018163 | 0.018163 | 0.018163 | 0.0 | 0.14 Other | | 0.6312 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 157728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157728 -235.59418 -235.59418 133.41452 -39.525238 -95.28479 535.05358 -235.59418 0 157800 -235.60132 -235.60132 0.5122507 -9.882382 4.3818777 7.0372564 -235.60132 0 157900 -235.60144 -235.60144 0.99911932 0.61078504 1.171669 1.2149039 -235.60144 0 158000 -235.60145 -235.60145 0.43608502 -0.59462416 2.5505189 -0.64763971 -235.60145 0 158100 -235.60145 -235.60145 0.75270262 1.0596661 0.98753571 0.21090607 -235.60145 0 158200 -235.60145 -235.60145 0.1507459 0.57092071 0.14289944 -0.26158246 -235.60145 0 158300 -235.60145 -235.60145 -0.010292959 -0.010234796 -0.027287972 0.0066438905 -235.60145 0 158400 -235.60145 -235.60145 -0.00060801965 0.0024873874 0.0027185501 -0.0070299965 -235.60145 0 158500 -235.60145 -235.60145 -4.9512904e-06 1.6687646e-05 -3.5652159e-05 4.110642e-06 -235.60145 0 158537 -235.60145 -235.60145 -3.265793e-06 -8.4578112e-07 -4.4319285e-06 -4.5196692e-06 -235.60145 0 Loop time of 17.1568 on 1 procs for 809 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 = -235.594182638 -235.601448214 -235.601448214 Force two-norm initial, final = 1.21951 1.84256e-08 Force max component initial, final = 1.16541 9.84239e-09 Final line search alpha, max atom move = 1 9.84239e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.888 | 14.888 | 14.888 | 0.0 | 86.78 Neigh | 0.97786 | 0.97786 | 0.97786 | 0.0 | 5.70 Comm | 0.26437 | 0.26437 | 0.26437 | 0.0 | 1.54 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.01 Other | | 1.024 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 131 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 : 158537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158537 -235.46025 -235.46025 143.49215 -77.132428 -73.723468 581.33235 -235.46025 0 158600 -235.4683 -235.4683 30.2285 18.82633 45.468416 26.390755 -235.4683 0 158700 -235.46852 -235.46852 1.6585589 -0.14533454 -1.6383198 6.759331 -235.46852 0 158800 -235.46852 -235.46852 -0.31714525 -0.50591635 -0.42189221 -0.023627173 -235.46852 0 158900 -235.46852 -235.46852 0.44965117 -0.0034331264 0.69832948 0.65405717 -235.46852 0 159000 -235.46852 -235.46852 0.31908203 0.14242349 0.35840233 0.45642027 -235.46852 0 159100 -235.46852 -235.46852 0.065215206 0.090246053 -0.17827318 0.28367275 -235.46852 0 159200 -235.46852 -235.46852 0.0117642 -0.22698851 0.0049494739 0.25733164 -235.46852 0 159300 -235.46852 -235.46852 0.0033575957 0.0019276995 0.0026877263 0.0054573615 -235.46852 0 159400 -235.46852 -235.46852 -7.9428562e-06 -5.2090064e-05 -3.5887969e-05 6.4149464e-05 -235.46852 0 159500 -235.46852 -235.46852 -5.5480361e-07 6.6386168e-07 -8.1047733e-07 -1.5177952e-06 -235.46852 0 159598 -235.46852 -235.46852 -5.4514333e-09 -9.1967431e-09 -8.9394812e-09 1.7819242e-09 -235.46852 0 Loop time of 22.1308 on 1 procs for 1061 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 = -235.460247271 -235.468522243 -235.468522243 Force two-norm initial, final = 1.32243 3.01002e-11 Force max component initial, final = 1.26665 2.00501e-11 Final line search alpha, max atom move = 1 2.00501e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.47 | 19.47 | 19.47 | 0.0 | 87.98 Neigh | 0.92213 | 0.92213 | 0.92213 | 0.0 | 4.17 Comm | 0.47577 | 0.47577 | 0.47577 | 0.0 | 2.15 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.039593 | 0.039593 | 0.039593 | 0.0 | 0.18 Other | | 1.223 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 118 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 : 159598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159598 -235.32718 -235.32718 145.38057 -102.47585 -55.26987 593.88742 -235.32718 0 159600 -235.32778 -235.32778 45.593546 83.534834 82.994196 -29.748393 -235.32778 0 159700 -235.33552 -235.33552 -1.6066798 1.6241289 -12.719843 6.2756749 -235.33552 0 159800 -235.33558 -235.33558 -1.0462897 -1.1668893 -0.44300934 -1.5289705 -235.33558 0 159900 -235.33559 -235.33559 -0.7220348 -1.3660621 -0.65573694 -0.14430539 -235.33559 0 160000 -235.33559 -235.33559 -0.21462806 0.24784901 -0.21514789 -0.67658529 -235.33559 0 160100 -235.33559 -235.33559 0.046602706 -0.0048258604 0.096173423 0.048460554 -235.33559 0 160200 -235.33559 -235.33559 -0.018829737 0.0033486226 -0.055791441 -0.0040463937 -235.33559 0 160235 -235.33559 -235.33559 0.018397145 0.021996165 0.026062037 0.0071332315 -235.33559 0 Loop time of 13.7667 on 1 procs for 637 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 = -235.327182861 -235.335587418 -235.335587418 Force two-norm initial, final = 1.35362 8.74593e-05 Force max component initial, final = 1.2945 5.68286e-05 Final line search alpha, max atom move = 1 5.68286e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.735 | 11.735 | 11.735 | 0.0 | 85.24 Neigh | 0.87183 | 0.87183 | 0.87183 | 0.0 | 6.33 Comm | 0.4069 | 0.4069 | 0.4069 | 0.0 | 2.96 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.01 Other | | 0.751 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 123 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 : 160235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160235 -235.20084 -235.20084 141.0892 -115.82747 -40.271604 579.36669 -235.20084 0 160300 -235.20838 -235.20838 7.3199485 4.9392977 11.023952 5.9965953 -235.20838 0 160400 -235.20861 -235.20861 -0.27229795 -1.0720376 -0.10231191 0.35745565 -235.20861 0 160500 -235.20862 -235.20862 -2.0256781 -1.8590953 -3.8390005 -0.37893856 -235.20862 0 160600 -235.20862 -235.20862 -0.4957177 -1.5319138 0.15918542 -0.11442471 -235.20862 0 160700 -235.20862 -235.20862 -0.03991672 0.014041765 -0.060096474 -0.073695452 -235.20862 0 160800 -235.20862 -235.20862 -0.017707968 -0.028639117 -0.0083123026 -0.016172486 -235.20862 0 160855 -235.20862 -235.20862 0.00018616984 -0.00073548223 0.0014789335 -0.0001849417 -235.20862 0 Loop time of 4.52918 on 1 procs for 620 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200843631 -235.208617296 -235.208617296 Force two-norm initial, final = 1.32392 8.31261e-06 Force max component initial, final = 1.26336 3.22607e-06 Final line search alpha, max atom move = 1 3.22607e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6714 | 3.6714 | 3.6714 | 0.0 | 81.06 Neigh | 0.49849 | 0.49849 | 0.49849 | 0.0 | 11.01 Comm | 0.12463 | 0.12463 | 0.12463 | 0.0 | 2.75 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.03 Other | | 0.2329 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160855 -235.08537 -235.08537 130.68313 -119.68449 -29.055087 540.78897 -235.08537 0 160900 -235.09163 -235.09163 9.5487408 38.426759 -9.9911712 0.21063491 -235.09163 0 161000 -235.092 -235.092 1.7290343 2.2583811 1.4234643 1.5052574 -235.092 0 161100 -235.09202 -235.09202 -0.035364517 0.0096567579 -0.0034782115 -0.1122721 -235.09202 0 161200 -235.09202 -235.09202 0.0463159 0.1335998 0.019317773 -0.013969872 -235.09202 0 161300 -235.09202 -235.09202 -0.14594958 7.5560091e-05 -0.21980789 -0.21811642 -235.09202 0 161400 -235.09202 -235.09202 0.0089965227 0.0087139523 0.0015817665 0.016693849 -235.09202 0 161500 -235.09202 -235.09202 0.00025660065 8.7143804e-05 0.0002335286 0.00044912955 -235.09202 0 161600 -235.09202 -235.09202 3.3995546e-07 -8.1223053e-06 -5.6385357e-06 1.4780707e-05 -235.09202 0 161700 -235.09202 -235.09202 6.8920263e-09 2.8773356e-08 -6.399933e-09 -1.6973445e-09 -235.09202 0 161779 -235.09202 -235.09202 -2.1374072e-09 -4.5246319e-09 -1.4289832e-09 -4.586064e-10 -235.09202 0 Loop time of 3.94281 on 1 procs for 924 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 = -235.085372462 -235.092020052 -235.092020052 Force two-norm initial, final = 1.23949 1.06684e-11 Force max component initial, final = 1.17972 9.876e-12 Final line search alpha, max atom move = 1 9.876e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4462 | 3.4462 | 3.4462 | 0.0 | 87.40 Neigh | 0.19983 | 0.19983 | 0.19983 | 0.0 | 5.07 Comm | 0.083357 | 0.083357 | 0.083357 | 0.0 | 2.11 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.01 Modify | 0.0019026 | 0.0019026 | 0.0019026 | 0.0 | 0.05 Other | | 0.2111 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 150 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 : 161779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161779 -234.98354 -234.98354 116.54636 -114.91441 -20.406946 484.96043 -234.98354 0 161800 -234.98811 -234.98811 7.3155731 4.9149918 1.1016306 15.930097 -234.98811 0 161900 -234.98879 -234.98879 -0.44607831 0.11210127 -0.55950312 -0.89083308 -234.98879 0 162000 -234.98881 -234.98881 -0.51106557 -0.2269632 -1.94788 0.6416465 -234.98881 0 162100 -234.98881 -234.98881 -0.48032533 1.385699 -0.5667546 -2.2599204 -234.98881 0 162200 -234.98881 -234.98881 -0.21468976 -0.30273609 -0.17084071 -0.17049249 -234.98881 0 162300 -234.98881 -234.98881 0.042393283 0.018207612 0.020851369 0.088120867 -234.98881 0 162400 -234.98881 -234.98881 -0.03492067 -0.07870836 -0.029543184 0.003489533 -234.98881 0 162500 -234.98881 -234.98881 -0.0043914765 -0.0048974549 -0.0043641426 -0.0039128318 -234.98881 0 162600 -234.98881 -234.98881 -0.00029941196 0.00054108455 0.00076496702 -0.0022042875 -234.98881 0 162700 -234.98881 -234.98881 -6.857211e-05 -2.8449284e-05 -0.00013359566 -4.3671388e-05 -234.98881 0 162800 -234.98881 -234.98881 -1.4846561e-06 -3.9219157e-06 -2.72308e-06 2.1910275e-06 -234.98881 0 162900 -234.98881 -234.98881 -1.3999463e-07 3.7137845e-07 -8.1926686e-07 2.7904512e-08 -234.98881 0 163000 -234.98881 -234.98881 -3.3493605e-08 -9.1529913e-09 -9.189299e-09 -8.2138524e-08 -234.98881 0 163009 -234.98881 -234.98881 3.1190402e-09 -4.0626179e-08 1.108105e-08 3.890225e-08 -234.98881 0 Loop time of 7.92962 on 1 procs for 1230 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 = -234.98353646 -234.988811832 -234.988811832 Force two-norm initial, final = 1.11441 1.2645e-10 Force max component initial, final = 1.05835 8.87054e-11 Final line search alpha, max atom move = 1 8.87054e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.023 | 7.023 | 7.023 | 0.0 | 88.57 Neigh | 0.24091 | 0.24091 | 0.24091 | 0.0 | 3.04 Comm | 0.18212 | 0.18212 | 0.18212 | 0.0 | 2.30 Output | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.01 Modify | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.03 Other | | 0.4803 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163009 -234.89706 -234.89706 99.909572 -103.52853 -14.068844 417.32609 -234.89706 0 163100 -234.90089 -234.90089 14.517201 26.27413 5.3206577 11.956814 -234.90089 0 163200 -234.90093 -234.90093 -0.61553838 -1.1013665 -0.11044988 -0.63479873 -234.90093 0 163300 -234.90093 -234.90093 -0.54799451 -0.35489759 -0.30120595 -0.98787998 -234.90093 0 163400 -234.90093 -234.90093 -0.20924591 -0.14608204 -0.16060976 -0.32104592 -234.90093 0 163500 -234.90093 -234.90093 0.040283278 0.0038338369 0.024456944 0.092559053 -234.90093 0 163600 -234.90093 -234.90093 -0.00042427439 -0.00043475545 -0.00080516301 -3.2904718e-05 -234.90093 0 163700 -234.90093 -234.90093 -4.1751668e-06 -2.6229564e-05 9.9501289e-06 3.7539343e-06 -234.90093 0 163800 -234.90093 -234.90093 4.1295686e-09 5.0253944e-09 -1.671755e-09 9.0350665e-09 -234.90093 0 163871 -234.90093 -234.90093 7.8993473e-09 2.1696198e-08 -1.6592716e-08 1.859456e-08 -234.90093 0 Loop time of 16.1888 on 1 procs for 862 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 = -234.897063905 -234.90093122 -234.90093122 Force two-norm initial, final = 0.960933 7.28901e-11 Force max component initial, final = 0.911073 4.73863e-11 Final line search alpha, max atom move = 1 4.73863e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.691 | 14.691 | 14.691 | 0.0 | 90.75 Neigh | 0.30987 | 0.30987 | 0.30987 | 0.0 | 1.91 Comm | 0.41855 | 0.41855 | 0.41855 | 0.0 | 2.59 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.01 Other | | 0.7663 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 89 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 : 163871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163871 -234.82693 -234.82693 81.494818 -87.692647 -9.0275672 341.20467 -234.82693 0 163900 -234.82928 -234.82928 -9.9431033 -24.695452 -19.419299 14.285441 -234.82928 0 164000 -234.82951 -234.82951 -1.6329446 0.38017195 -3.7299527 -1.5490531 -234.82951 0 164100 -234.82951 -234.82951 -0.23905293 0.77326476 -0.81233567 -0.67808788 -234.82951 0 164200 -234.82951 -234.82951 -0.23077804 0.55863048 -0.90788122 -0.34308338 -234.82951 0 164300 -234.82951 -234.82951 0.015607907 0.03879913 0.012966095 -0.0049415029 -234.82951 0 164400 -234.82951 -234.82951 0.016011131 -0.032010933 0.005715486 0.07432884 -234.82951 0 164500 -234.82951 -234.82951 0.00068773958 0.0023407647 -0.00091815284 0.00064060686 -234.82951 0 164600 -234.82951 -234.82951 -0.00010054691 4.6966912e-05 -0.00021546689 -0.00013314075 -234.82951 0 164700 -234.82951 -234.82951 -8.1315957e-10 1.3626849e-08 -1.5236056e-08 -8.3027147e-10 -234.82951 0 164714 -234.82951 -234.82951 3.7506681e-09 1.257288e-09 1.7343261e-09 8.2603901e-09 -234.82951 0 Loop time of 17.4348 on 1 procs for 843 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 = -234.826931783 -234.829510315 -234.829510315 Force two-norm initial, final = 0.787071 3.17769e-11 Force max component initial, final = 0.745126 1.80384e-11 Final line search alpha, max atom move = 1 1.80384e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.606 | 15.606 | 15.606 | 0.0 | 89.51 Neigh | 0.59184 | 0.59184 | 0.59184 | 0.0 | 3.39 Comm | 0.37391 | 0.37391 | 0.37391 | 0.0 | 2.14 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0025475 | 0.0025475 | 0.0025475 | 0.0 | 0.01 Other | | 0.8596 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 164714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164714 -234.77371 -234.77371 61.692871 -68.61441 -5.7603559 259.45338 -234.77371 0 164800 -234.77521 -234.77521 2.5689882 6.1651714 6.0730962 -4.5313028 -234.77521 0 164900 -234.77521 -234.77521 0.37824372 0.7686447 -0.44544474 0.81153121 -234.77521 0 165000 -234.77522 -234.77522 0.216552 -0.37112676 -0.27907766 1.2998604 -234.77522 0 165100 -234.77522 -234.77522 0.038592447 -0.25592875 0.18764968 0.18405641 -234.77522 0 165200 -234.77522 -234.77522 -0.11108207 -0.065207065 -0.075070181 -0.19296895 -234.77522 0 165300 -234.77522 -234.77522 0.0047901779 0.00030156294 -0.0025674341 0.016636405 -234.77522 0 165381 -234.77522 -234.77522 0.0039882361 0.0023050818 0.010226509 -0.00056688198 -234.77522 0 Loop time of 13.7575 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 = -234.773713721 -234.775215875 -234.775215875 Force two-norm initial, final = 0.59956 3.05622e-05 Force max component initial, final = 0.566746 2.23422e-05 Final line search alpha, max atom move = 1 2.23422e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.267 | 12.267 | 12.267 | 0.0 | 89.17 Neigh | 0.44649 | 0.44649 | 0.44649 | 0.0 | 3.25 Comm | 0.30933 | 0.30933 | 0.30933 | 0.0 | 2.25 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 0.01 Other | | 0.7318 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 165381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165381 -234.73767 -234.73767 41.364735 -47.795101 -3.822547 175.71185 -234.73767 0 165400 -234.73828 -234.73828 17.013262 29.545922 0.82381225 20.670052 -234.73828 0 165500 -234.73837 -234.73837 -0.68638107 -0.86720185 -1.2943973 0.10245597 -234.73837 0 165600 -234.73837 -234.73837 0.001281218 0.39117003 -0.46665655 0.079330179 -234.73837 0 165700 -234.73837 -234.73837 0.12621977 0.025034362 0.10548816 0.24813678 -234.73837 0 165800 -234.73837 -234.73837 0.0034899848 -0.00066848735 0.0017437727 0.009394669 -234.73837 0 165900 -234.73837 -234.73837 -0.00050957252 6.2031163e-05 -0.0043441457 0.002753397 -234.73837 0 166000 -234.73837 -234.73837 -3.9010983e-05 9.5982576e-05 -0.00017956554 -3.3449988e-05 -234.73837 0 166100 -234.73837 -234.73837 1.5674988e-07 -2.360085e-06 1.6174091e-06 1.2129256e-06 -234.73837 0 166200 -234.73837 -234.73837 5.8437238e-09 1.718324e-08 -9.0460461e-09 9.3939772e-09 -234.73837 0 166300 -234.73837 -234.73837 4.2773192e-10 -2.4396687e-10 2.8308013e-09 -1.3036387e-09 -234.73837 0 166308 -234.73837 -234.73837 -4.2679314e-10 -3.4722657e-10 -4.6701515e-10 -4.6613768e-10 -234.73837 0 Loop time of 18.8713 on 1 procs for 927 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 = -234.737671208 -234.73836944 -234.73836944 Force two-norm initial, final = 0.406875 2.42734e-12 Force max component initial, final = 0.383901 1.02046e-12 Final line search alpha, max atom move = 1 1.02046e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.062 | 17.062 | 17.062 | 0.0 | 90.41 Neigh | 0.36541 | 0.36541 | 0.36541 | 0.0 | 1.94 Comm | 0.46248 | 0.46248 | 0.46248 | 0.0 | 2.45 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0027947 | 0.0027947 | 0.0027947 | 0.0 | 0.01 Other | | 0.9776 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 166308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166308 -234.71893 -234.71893 22.030533 -24.814352 -0.95837103 91.864322 -234.71893 0 166400 -234.71913 -234.71913 0.0061059626 -0.00047881644 -0.026227961 0.045024666 -234.71913 0 166500 -234.71913 -234.71913 -0.11749854 -0.12333408 -0.084054407 -0.14510715 -234.71913 0 166600 -234.71913 -234.71913 0.087975466 0.056790286 0.084359959 0.12277615 -234.71913 0 166700 -234.71913 -234.71913 -0.035377408 -0.021703742 0.0059899191 -0.090418402 -234.71913 0 166800 -234.71913 -234.71913 -0.01653276 -0.0081459934 -0.030083862 -0.011368425 -234.71913 0 166900 -234.71913 -234.71913 -0.029141933 -0.0027868084 -0.040094066 -0.044544925 -234.71913 0 167000 -234.71913 -234.71913 -0.022453836 -0.018571866 0.032819247 -0.081608889 -234.71913 0 167061 -234.71913 -234.71913 -0.0023999776 -0.0027162682 -0.0026133955 -0.0018702691 -234.71913 0 Loop time of 15.2227 on 1 procs for 753 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 = -234.718928343 -234.719129006 -234.719129006 Force two-norm initial, final = 0.21278 9.46178e-06 Force max component initial, final = 0.200736 5.936e-06 Final line search alpha, max atom move = 1 5.936e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.905 | 13.905 | 13.905 | 0.0 | 91.34 Neigh | 0.21198 | 0.21198 | 0.21198 | 0.0 | 1.39 Comm | 0.41189 | 0.41189 | 0.41189 | 0.0 | 2.71 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.034693 | 0.034693 | 0.034693 | 0.0 | 0.23 Other | | 0.6589 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 167061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167061 -234.71754 -234.71754 1.9836168 -1.8643486 0.33364475 7.4815542 -234.71754 0 167100 -234.71755 -234.71755 0.87773181 1.2301591 0.31867658 1.0843597 -234.71755 0 167200 -234.71755 -234.71755 0.43138663 0.47659717 0.49570447 0.32185826 -234.71755 0 167300 -234.71755 -234.71755 0.020914488 0.48018342 -0.091059574 -0.32638038 -234.71755 0 167400 -234.71755 -234.71755 0.15798398 0.2094241 0.10957529 0.15495255 -234.71755 0 167500 -234.71755 -234.71755 0.027819749 0.084568866 -0.028038734 0.026929116 -234.71755 0 167600 -234.71755 -234.71755 -0.034879669 -0.022728241 -0.042659122 -0.039251643 -234.71755 0 167700 -234.71755 -234.71755 -0.021128214 -0.031181821 -0.0060007941 -0.026202027 -234.71755 0 167738 -234.71755 -234.71755 0.0094569449 0.012775671 -0.00010254626 0.01569771 -234.71755 0 Loop time of 13.4617 on 1 procs for 677 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 = -234.717535413 -234.717549227 -234.717549227 Force two-norm initial, final = 0.0205715 4.88309e-05 Force max component initial, final = 0.0163494 3.43042e-05 Final line search alpha, max atom move = 1 3.43042e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 91.60 Neigh | 0.094026 | 0.094026 | 0.094026 | 0.0 | 0.70 Comm | 0.23749 | 0.23749 | 0.23749 | 0.0 | 1.76 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.01 Other | | 0.7966 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167738 -234.7335 -234.7335 -18.095855 20.114664 1.2471886 -75.649416 -234.7335 0 167800 -234.73364 -234.73364 -4.8921153 -3.3797108 -5.9314155 -5.3652197 -234.73364 0 167900 -234.73364 -234.73364 -0.33753327 -0.68790779 -0.34810234 0.023410312 -234.73364 0 168000 -234.73364 -234.73364 -0.98783509 -0.80272862 -1.0594147 -1.1013619 -234.73364 0 168100 -234.73364 -234.73364 0.052771489 0.59029574 0.72304442 -1.1550257 -234.73364 0 168200 -234.73364 -234.73364 0.15510748 0.50451827 -0.076637911 0.037442083 -234.73364 0 168300 -234.73364 -234.73364 -0.019365426 0.0080131804 -0.037664606 -0.028444852 -234.73364 0 168347 -234.73364 -234.73364 -0.02536468 -0.041535668 -0.0160509 -0.018507472 -234.73364 0 Loop time of 12.2849 on 1 procs for 609 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 = -234.733500957 -234.733643175 -234.733643175 Force two-norm initial, final = 0.175142 0.000129714 Force max component initial, final = 0.165318 9.07609e-05 Final line search alpha, max atom move = 1 9.07609e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 92.05 Neigh | 0.19697 | 0.19697 | 0.19697 | 0.0 | 1.60 Comm | 0.099252 | 0.099252 | 0.099252 | 0.0 | 0.81 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 0.01 Other | | 0.6783 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168347 -234.76678 -234.76678 -37.35278 41.344947 2.9663903 -156.36968 -234.76678 0 168400 -234.76733 -234.76733 0.043986893 1.2974308 0.65111612 -1.8165863 -234.76733 0 168500 -234.76735 -234.76735 0.066397327 -0.36174937 -0.11520972 0.67615107 -234.76735 0 168600 -234.76735 -234.76735 -0.43756559 -0.55391644 -0.21339593 -0.54538442 -234.76735 0 168700 -234.76735 -234.76735 0.10951694 0.43429437 0.26268787 -0.36843141 -234.76735 0 168800 -234.76735 -234.76735 0.026538513 0.033775767 0.015396333 0.03044344 -234.76735 0 168900 -234.76735 -234.76735 0.0018828722 0.0014322959 -0.0013121832 0.0055285039 -234.76735 0 168927 -234.76735 -234.76735 -0.013118707 -0.016976671 -0.010313975 -0.012065475 -234.76735 0 Loop time of 12.0772 on 1 procs for 580 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 = -234.766777992 -234.767354286 -234.767354286 Force two-norm initial, final = 0.361393 5.20287e-05 Force max component initial, final = 0.341695 3.70906e-05 Final line search alpha, max atom move = 1 3.70906e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 87.64 Neigh | 0.55492 | 0.55492 | 0.55492 | 0.0 | 4.59 Comm | 0.24999 | 0.24999 | 0.24999 | 0.0 | 2.07 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0016675 | 0.0016675 | 0.0016675 | 0.0 | 0.01 Other | | 0.6855 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 168927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168927 -234.81726 -234.81726 -55.235701 61.665371 5.8467799 -233.21925 -234.81726 0 169000 -234.81853 -234.81853 3.3181701 1.8973616 -2.9228732 10.980022 -234.81853 0 169100 -234.81855 -234.81855 1.6826985 2.4922053 3.4901753 -0.93428499 -234.81855 0 169200 -234.81855 -234.81855 0.18334176 0.6520371 -0.55180989 0.44979806 -234.81855 0 169300 -234.81855 -234.81855 -0.22578422 -0.25710785 -0.36195088 -0.058293936 -234.81855 0 169400 -234.81855 -234.81855 0.016431093 0.036191599 0.063893721 -0.050792039 -234.81855 0 169500 -234.81855 -234.81855 -0.0030950043 -0.0054445266 -0.0035410706 -0.0002994158 -234.81855 0 169600 -234.81855 -234.81855 0.0063164874 0.011597056 0.0026716911 0.0046807147 -234.81855 0 169700 -234.81855 -234.81855 -2.8557436e-08 -4.210126e-07 -7.14862e-07 1.0502023e-06 -234.81855 0 169726 -234.81855 -234.81855 -1.9909432e-07 -2.3399962e-07 -1.5193694e-07 -2.1134639e-07 -234.81855 0 Loop time of 16.3332 on 1 procs for 799 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 = -234.817259949 -234.818550836 -234.818550836 Force two-norm initial, final = 0.539009 1.12481e-09 Force max component initial, final = 0.509559 5.11132e-10 Final line search alpha, max atom move = 1 5.11132e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 90.38 Neigh | 0.46256 | 0.46256 | 0.46256 | 0.0 | 2.83 Comm | 0.35172 | 0.35172 | 0.35172 | 0.0 | 2.15 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.018505 | 0.018505 | 0.018505 | 0.0 | 0.11 Other | | 0.7381 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 169726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169726 -234.88468 -234.88468 -73.299285 79.078189 8.2046867 -307.18073 -234.88468 0 169800 -234.88689 -234.88689 2.3360166 13.632024 -18.365447 11.741472 -234.88689 0 169900 -234.88695 -234.88695 -0.86592587 -1.9279663 -0.81778823 0.14797696 -234.88695 0 170000 -234.88695 -234.88695 -0.19610577 0.17387458 -0.66733345 -0.094858431 -234.88695 0 170100 -234.88695 -234.88695 0.09064134 0.062111891 -0.14363971 0.35345184 -234.88695 0 170200 -234.88695 -234.88695 0.018141782 -0.04010486 0.12322973 -0.028699525 -234.88695 0 170300 -234.88695 -234.88695 0.0095935359 0.0054591909 0.014585773 0.0087356438 -234.88695 0 170400 -234.88695 -234.88695 6.549529e-06 3.0171037e-06 6.7906261e-06 9.8408571e-06 -234.88695 0 170402 -234.88695 -234.88695 3.3120611e-05 0.00017777702 -2.2314072e-05 -5.6101113e-05 -234.88695 0 Loop time of 14.2572 on 1 procs for 676 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 = -234.884684922 -234.886949228 -234.886949228 Force two-norm initial, final = 0.70871 4.12699e-07 Force max component initial, final = 0.671029 3.88215e-07 Final line search alpha, max atom move = 1 3.88215e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.302 | 12.302 | 12.302 | 0.0 | 86.29 Neigh | 0.82424 | 0.82424 | 0.82424 | 0.0 | 5.78 Comm | 0.40069 | 0.40069 | 0.40069 | 0.0 | 2.81 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.01 Other | | 0.7274 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 108 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 : 170402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170402 -234.96851 -234.96851 -89.630488 93.866845 12.368095 -375.1264 -234.96851 0 170500 -234.97194 -234.97194 -0.82931325 -1.8408502 -0.43033992 -0.21674966 -234.97194 0 170600 -234.97195 -234.97195 0.23168254 -2.2455084 2.3859112 0.5546448 -234.97195 0 170700 -234.97195 -234.97195 0.023421804 0.90144153 -0.52160707 -0.30956905 -234.97195 0 170800 -234.97195 -234.97195 0.0025550361 0.024504567 -0.010462547 -0.0063769109 -234.97195 0 170856 -234.97195 -234.97195 1.6099495e-05 8.6571908e-05 -0.00013789575 9.9622331e-05 -234.97195 0 Loop time of 9.73769 on 1 procs for 454 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 = -234.968514202 -234.971951324 -234.971951324 Force two-norm initial, final = 0.864157 2.00067e-06 Force max component initial, final = 0.819248 4.44717e-07 Final line search alpha, max atom move = 1 4.44717e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0852 | 8.0852 | 8.0852 | 0.0 | 83.03 Neigh | 0.66014 | 0.66014 | 0.66014 | 0.0 | 6.78 Comm | 0.30042 | 0.30042 | 0.30042 | 0.0 | 3.09 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.01 Other | | 0.6903 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 170856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170856 -235.0678 -235.0678 -104.62955 104.0831 17.783128 -435.75488 -235.0678 0 170900 -235.07229 -235.07229 14.167407 28.385393 1.9451074 12.17172 -235.07229 0 171000 -235.07251 -235.07251 0.12731538 0.80566699 -2.3578661 1.9341453 -235.07251 0 171100 -235.07251 -235.07251 0.54167712 1.3360189 0.31944645 -0.030434015 -235.07251 0 171200 -235.07252 -235.07252 0.41832584 -0.45190092 1.5464115 0.16046693 -235.07252 0 171300 -235.07252 -235.07252 0.024421288 0.023266059 -0.35548184 0.40547964 -235.07252 0 171400 -235.07252 -235.07252 -0.061622803 -0.084011465 -0.13892063 0.03806369 -235.07252 0 171500 -235.07252 -235.07252 -0.010542181 -0.045765937 -0.016661309 0.030800702 -235.07252 0 171600 -235.07252 -235.07252 0.031103485 0.049918215 0.0022141 0.041178141 -235.07252 0 171700 -235.07252 -235.07252 1.2148413e-05 0.00085336648 0.00035470007 -0.0011716213 -235.07252 0 171750 -235.07252 -235.07252 2.4897026e-05 -0.00048935518 1.5045483e-05 0.00054900077 -235.07252 0 Loop time of 18.4809 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 = -235.067798206 -235.072517171 -235.072517171 Force two-norm initial, final = 1.00153 1.9938e-06 Force max component initial, final = 0.951364 1.1987e-06 Final line search alpha, max atom move = 1 1.1987e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.385 | 16.385 | 16.385 | 0.0 | 88.66 Neigh | 0.76651 | 0.76651 | 0.76651 | 0.0 | 4.15 Comm | 0.37757 | 0.37757 | 0.37757 | 0.0 | 2.04 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.01 Other | | 0.9486 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 108 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 : 171750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171750 -235.18089 -235.18089 -117.41745 107.79131 24.364602 -484.40825 -235.18089 0 171800 -235.18668 -235.18668 44.715374 49.030268 44.922234 40.19362 -235.18668 0 171900 -235.18687 -235.18687 0.16589507 0.4868224 -0.071927615 0.082790436 -235.18687 0 172000 -235.18687 -235.18687 0.57915526 1.2253832 0.32163245 0.19045016 -235.18687 0 172100 -235.18687 -235.18687 0.18828202 0.22713332 0.32295196 0.014760769 -235.18687 0 172200 -235.18687 -235.18687 0.31080421 0.43812288 0.2898258 0.20446396 -235.18687 0 172300 -235.18687 -235.18687 0.02425276 -0.021686483 0.001365663 0.0930791 -235.18687 0 172400 -235.18687 -235.18687 0.012369499 0.0026238238 0.0191471 0.015337575 -235.18687 0 172500 -235.18687 -235.18687 0.001086044 0.0015046151 -0.00083390818 0.002587425 -235.18687 0 172600 -235.18687 -235.18687 1.2215219e-06 -1.8851253e-05 2.0266157e-06 2.0489203e-05 -235.18687 0 172700 -235.18687 -235.18687 -4.8124344e-09 -3.2614704e-08 1.746802e-08 7.0938026e-10 -235.18687 0 172800 -235.18687 -235.18687 1.6564131e-08 1.085706e-08 6.2550646e-09 3.2580267e-08 -235.18687 0 172900 -235.18687 -235.18687 6.8477078e-10 3.9980985e-10 4.0613636e-09 -2.4068611e-09 -235.18687 0 173000 -235.18687 -235.18687 1.1060522e-09 -5.0622307e-10 3.0424914e-09 7.8188835e-10 -235.18687 0 173100 -235.18687 -235.18687 6.2057489e-10 2.7654004e-09 8.7619493e-10 -1.7798706e-09 -235.18687 0 173106 -235.18687 -235.18687 1.3481497e-09 1.8637469e-09 3.7873409e-10 1.8019681e-09 -235.18687 0 Loop time of 27.6093 on 1 procs for 1356 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 = -235.180892609 -235.18687349 -235.18687349 Force two-norm initial, final = 1.11015 5.88306e-12 Force max component initial, final = 1.05721 4.06533e-12 Final line search alpha, max atom move = 1 4.06533e-12 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.465 | 24.465 | 24.465 | 0.0 | 88.61 Neigh | 0.84637 | 0.84637 | 0.84637 | 0.0 | 3.07 Comm | 0.6703 | 0.6703 | 0.6703 | 0.0 | 2.43 Output | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.00 Modify | 0.036065 | 0.036065 | 0.036065 | 0.0 | 0.13 Other | | 1.591 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 119 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 : 173106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173106 -235.30518 -235.30518 -126.32176 105.38037 33.935689 -518.28134 -235.30518 0 173200 -235.31213 -235.31213 -0.40262144 -23.629159 19.441386 2.9799083 -235.31213 0 173300 -235.31222 -235.31222 -0.47910657 -0.6728952 -0.29270382 -0.47172067 -235.31222 0 173400 -235.31222 -235.31222 0.51173782 0.12702425 0.50669572 0.9014935 -235.31222 0 173500 -235.31222 -235.31222 -0.035231372 0.019079447 0.023418675 -0.14819224 -235.31222 0 173600 -235.31222 -235.31222 -0.057573169 -0.09141468 -0.049614411 -0.031690418 -235.31222 0 173700 -235.31222 -235.31222 -0.0089134228 -0.020513476 -0.0072429851 0.0010161924 -235.31222 0 173800 -235.31222 -235.31222 -0.010144364 -0.023135825 -0.0077159494 0.00041868219 -235.31222 0 173838 -235.31222 -235.31222 -0.0020443048 -0.0012675435 -0.0028574723 -0.0020078985 -235.31222 0 Loop time of 15.552 on 1 procs for 732 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 = -235.305184796 -235.312224614 -235.312224614 Force two-norm initial, final = 1.18456 8.32594e-06 Force max component initial, final = 1.13071 6.23187e-06 Final line search alpha, max atom move = 1 6.23187e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.317 | 13.317 | 13.317 | 0.0 | 85.63 Neigh | 1.0663 | 1.0663 | 1.0663 | 0.0 | 6.86 Comm | 0.31261 | 0.31261 | 0.31261 | 0.0 | 2.01 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.01 Other | | 0.854 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 141 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 : 173838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173838 -235.43674 -235.43674 -130.75512 95.006559 47.162356 -534.43428 -235.43674 0 173900 -235.44418 -235.44418 8.9288958 3.7250857 14.134458 8.9271436 -235.44418 0 174000 -235.44443 -235.44443 -0.94291441 2.163774 -4.8166684 -0.17584887 -235.44443 0 174100 -235.44443 -235.44443 0.31688096 0.47541454 1.1755282 -0.70029984 -235.44443 0 174200 -235.44443 -235.44443 0.038233462 0.071160557 0.07134183 -0.027802001 -235.44443 0 174300 -235.44443 -235.44443 0.041853568 0.29759469 -0.056176597 -0.11585739 -235.44443 0 174400 -235.44443 -235.44443 0.040179438 0.034825117 0.078117721 0.0075954758 -235.44443 0 174500 -235.44443 -235.44443 0.054138412 0.076118117 0.091312471 -0.0050153517 -235.44443 0 174600 -235.44443 -235.44443 -0.073424262 -0.10704357 -0.078834363 -0.034394855 -235.44443 0 174700 -235.44443 -235.44443 -0.00049581331 -0.0012439479 -0.00042478404 0.000181292 -235.44443 0 174734 -235.44443 -235.44443 -2.3181714e-05 -0.00013562433 5.603287e-05 1.0046321e-05 -235.44443 0 Loop time of 18.5834 on 1 procs for 896 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 = -235.436736337 -235.444431401 -235.444431401 Force two-norm initial, final = 1.21825 6.12308e-07 Force max component initial, final = 1.16547 2.95584e-07 Final line search alpha, max atom move = 1 2.95584e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.33 | 16.33 | 16.33 | 0.0 | 87.87 Neigh | 0.79143 | 0.79143 | 0.79143 | 0.0 | 4.26 Comm | 0.515 | 0.515 | 0.515 | 0.0 | 2.77 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0025647 | 0.0025647 | 0.0025647 | 0.0 | 0.01 Other | | 0.9443 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 174734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174734 -235.57008 -235.57008 -129.94192 74.577397 62.821676 -527.22482 -235.57008 0 174800 -235.57753 -235.57753 6.2990765 57.224725 -43.139531 4.8120351 -235.57753 0 174900 -235.5778 -235.5778 -2.3958606 0.075097111 -5.958243 -1.3044359 -235.5778 0 175000 -235.57781 -235.57781 -0.62316622 0.16260125 -0.93375532 -1.0983446 -235.57781 0 175100 -235.57781 -235.57781 0.24820417 -0.070807947 -0.18703433 1.0024548 -235.57781 0 175200 -235.57781 -235.57781 -0.46444452 0.11407516 -0.97717754 -0.5302312 -235.57781 0 175300 -235.57781 -235.57781 -0.021913363 -0.062864935 0.049126652 -0.052001806 -235.57781 0 175400 -235.57781 -235.57781 0.015242379 0.055927741 0.029260846 -0.039461451 -235.57781 0 175500 -235.57781 -235.57781 -0.061776969 -0.027408804 -0.095142388 -0.062779716 -235.57781 0 175600 -235.57781 -235.57781 -0.00096898515 -0.0031008796 -0.00049399831 0.00068792244 -235.57781 0 175700 -235.57781 -235.57781 0.0002176806 0.00023275821 -0.00028471694 0.00070500053 -235.57781 0 175800 -235.57781 -235.57781 -3.1128389e-05 0.00019437929 0.00052704465 -0.00081480911 -235.57781 0 175900 -235.57781 -235.57781 5.6300967e-08 4.5721704e-08 8.2910192e-08 4.0271005e-08 -235.57781 0 176000 -235.57781 -235.57781 -4.801791e-09 -3.7735636e-09 -4.2840307e-09 -6.3477787e-09 -235.57781 0 176072 -235.57781 -235.57781 2.0622779e-10 2.7008194e-09 -2.7088154e-09 6.2667939e-10 -235.57781 0 Loop time of 27.4186 on 1 procs for 1338 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 = -235.570082807 -235.577806924 -235.577806924 Force two-norm initial, final = 1.19933 8.6349e-12 Force max component initial, final = 1.14929 5.90263e-12 Final line search alpha, max atom move = 1 5.90263e-12 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.041 | 24.041 | 24.041 | 0.0 | 87.68 Neigh | 1.1268 | 1.1268 | 1.1268 | 0.0 | 4.11 Comm | 0.84683 | 0.84683 | 0.84683 | 0.0 | 3.09 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.00 Modify | 0.020059 | 0.020059 | 0.020059 | 0.0 | 0.07 Other | | 1.383 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176072 -235.69817 -235.69817 -123.17808 42.95267 82.489763 -494.97667 -235.69817 0 176100 -235.70391 -235.70391 -55.970975 -61.020272 -47.844412 -59.048242 -235.70391 0 176200 -235.7049 -235.7049 -27.731845 -24.502424 -25.195473 -33.497638 -235.7049 0 176300 -235.7051 -235.7051 -5.3123018 -12.014743 -12.268937 8.3467749 -235.7051 0 176400 -235.70512 -235.70512 -0.0099662657 -0.19275264 -0.012360022 0.17521386 -235.70512 0 176500 -235.70513 -235.70513 0.12845739 0.08441263 0.0017105333 0.299249 -235.70513 0 176600 -235.70513 -235.70513 0.64520089 0.72802551 0.60881293 0.59876423 -235.70513 0 176700 -235.70513 -235.70513 -0.33949735 -0.40243607 -0.34445212 -0.27160386 -235.70513 0 176800 -235.70513 -235.70513 -0.0049547337 -0.0082737473 -0.0047295533 -0.0018609007 -235.70513 0 176900 -235.70513 -235.70513 -0.0024562701 0.0035310869 -0.021646158 0.010746261 -235.70513 0 177000 -235.70513 -235.70513 -0.0070097771 0.0011283379 -0.025068128 0.0029104588 -235.70513 0 177100 -235.70513 -235.70513 -0.01002113 -0.0057274932 -0.016387646 -0.0079482494 -235.70513 0 177153 -235.70513 -235.70513 -0.0009973965 0.005630926 0.0034879523 -0.012111068 -235.70513 0 Loop time of 24.0751 on 1 procs for 1081 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 = -235.698166595 -235.70512654 -235.70512654 Force two-norm initial, final = 1.12679 3.3573e-05 Force max component initial, final = 1.07857 2.63957e-05 Final line search alpha, max atom move = 1 2.63957e-05 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.85 | 19.85 | 19.85 | 0.0 | 82.45 Neigh | 2.2722 | 2.2722 | 2.2722 | 0.0 | 9.44 Comm | 0.84541 | 0.84541 | 0.84541 | 0.0 | 3.51 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.0035775 | 0.0035775 | 0.0035775 | 0.0 | 0.01 Other | | 1.103 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 336 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177153 -235.81268 -235.81268 -109.56269 1.0436536 103.93861 -433.67034 -235.81268 0 177200 -235.81789 -235.81789 -13.870968 6.9563553 -33.583236 -14.986022 -235.81789 0 177300 -235.81812 -235.81812 -0.3612359 9.44574 -4.4083735 -6.1210742 -235.81812 0 177400 -235.81814 -235.81814 1.0863263 2.2718951 0.27559393 0.71148977 -235.81814 0 177500 -235.81814 -235.81814 0.19657534 -0.3032558 0.13983896 0.75314288 -235.81814 0 177600 -235.81814 -235.81814 0.020163381 0.042582777 -0.020105185 0.03801255 -235.81814 0 177700 -235.81814 -235.81814 0.010524597 -0.011441812 0.049583212 -0.0065676086 -235.81814 0 177800 -235.81814 -235.81814 -0.00694415 -0.00256747 -0.0056980781 -0.012566902 -235.81814 0 177900 -235.81814 -235.81814 -0.0010341948 0.0036302241 -0.00049213571 -0.0062406727 -235.81814 0 178000 -235.81814 -235.81814 -2.9702425e-05 -8.754915e-06 -6.3506994e-05 -1.6845367e-05 -235.81814 0 178100 -235.81814 -235.81814 -2.9598772e-07 -7.4942629e-07 -4.6931264e-08 -9.1605617e-08 -235.81814 0 178200 -235.81814 -235.81814 -1.1374462e-09 -5.1941926e-09 5.0187606e-09 -3.2369065e-09 -235.81814 0 178300 -235.81814 -235.81814 -1.1654297e-09 -1.0994047e-09 -3.7136034e-09 1.316719e-09 -235.81814 0 178322 -235.81814 -235.81814 8.0210294e-10 1.0536339e-09 1.6174531e-09 -2.647782e-10 -235.81814 0 Loop time of 24.0119 on 1 procs for 1169 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 = -235.812679932 -235.818141056 -235.818141056 Force two-norm initial, final = 0.997476 4.42773e-12 Force max component initial, final = 0.944646 3.52179e-12 Final line search alpha, max atom move = 1 3.52179e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.418 | 21.418 | 21.418 | 0.0 | 89.20 Neigh | 0.7432 | 0.7432 | 0.7432 | 0.0 | 3.10 Comm | 0.52154 | 0.52154 | 0.52154 | 0.0 | 2.17 Output | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.00 Modify | 0.019629 | 0.019629 | 0.019629 | 0.0 | 0.08 Other | | 1.309 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178322 -235.90527 -235.90527 -87.812342 -46.723015 127.81235 -344.52636 -235.90527 0 178400 -235.9087 -235.9087 -3.2628617 -12.809285 5.4798983 -2.4591983 -235.9087 0 178500 -235.9088 -235.9088 -0.75291437 -5.077718 0.4000791 2.4188958 -235.9088 0 178600 -235.9088 -235.9088 0.68154639 -0.13570606 -0.74510846 2.9254537 -235.9088 0 178700 -235.90881 -235.90881 0.016864577 -0.058574585 0.013820263 0.095348052 -235.90881 0 178800 -235.90881 -235.90881 0.088496194 0.074643611 0.063906679 0.12693829 -235.90881 0 178900 -235.90881 -235.90881 0.043836312 0.052913502 0.054013931 0.024581502 -235.90881 0 179000 -235.90881 -235.90881 -0.013270823 -0.0061044875 -0.027159692 -0.0065482908 -235.90881 0 179100 -235.90881 -235.90881 -0.0001943505 0.028018209 -0.026473147 -0.002128113 -235.90881 0 179200 -235.90881 -235.90881 -0.00021024992 0.014570694 -0.011743253 -0.0034581904 -235.90881 0 179300 -235.90881 -235.90881 0.0076635869 0.012151508 0.0010064749 0.0098327784 -235.90881 0 179400 -235.90881 -235.90881 -0.0010793233 -0.012464754 0.0054436053 0.0037831784 -235.90881 0 179500 -235.90881 -235.90881 -3.8708905e-07 2.0461849e-08 4.8540394e-07 -1.6671329e-06 -235.90881 0 179538 -235.90881 -235.90881 -3.4223394e-10 -2.2108094e-08 -8.0908838e-09 2.9172276e-08 -235.90881 0 Loop time of 25.0145 on 1 procs for 1216 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 = -235.905273088 -235.908805429 -235.908805429 Force two-norm initial, final = 0.827017 9.19421e-11 Force max component initial, final = 0.750245 6.3537e-11 Final line search alpha, max atom move = 1 6.3537e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.355 | 22.355 | 22.355 | 0.0 | 89.37 Neigh | 0.89915 | 0.89915 | 0.89915 | 0.0 | 3.59 Comm | 0.46497 | 0.46497 | 0.46497 | 0.0 | 1.86 Output | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.00 Modify | 0.0034323 | 0.0034323 | 0.0034323 | 0.0 | 0.01 Other | | 1.291 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 179538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179538 -235.96931 -235.96931 -60.911235 -97.24238 149.94157 -235.43289 -235.96931 0 179600 -235.97096 -235.97096 -0.53134824 0.43616495 -6.5837902 4.5535805 -235.97096 0 179700 -235.97103 -235.97103 -2.9014008 -7.9985884 -2.2588643 1.5532502 -235.97103 0 179800 -235.97103 -235.97103 0.35746333 -0.84982775 1.8626975 0.059520236 -235.97103 0 179900 -235.97103 -235.97103 0.024298034 -0.0414337 0.067294118 0.047033684 -235.97103 0 180000 -235.97103 -235.97103 -0.0016933166 -0.041989219 -0.0084610434 0.045370312 -235.97103 0 180100 -235.97103 -235.97103 0.0077622908 0.0085793648 0.034261923 -0.019554415 -235.97103 0 180200 -235.97103 -235.97103 -0.0076680799 -0.044887057 0.017839983 0.0040428349 -235.97103 0 180300 -235.97103 -235.97103 0.00022021409 0.0013043042 0.0014186666 -0.0020623286 -235.97103 0 180400 -235.97103 -235.97103 1.7054324e-06 1.4915855e-05 -1.1573131e-05 1.7735734e-06 -235.97103 0 180500 -235.97103 -235.97103 1.0563602e-06 1.8770158e-07 6.8033986e-07 2.3010393e-06 -235.97103 0 180600 -235.97103 -235.97103 -3.0747725e-09 -6.1890888e-10 -5.5263178e-09 -3.0790909e-09 -235.97103 0 180617 -235.97103 -235.97103 -8.3130886e-09 1.4180495e-08 -4.0688571e-08 1.5688101e-09 -235.97103 0 Loop time of 22.2303 on 1 procs for 1079 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 = -235.969308262 -235.971030937 -235.971030937 Force two-norm initial, final = 0.655828 9.40516e-11 Force max component initial, final = 0.512565 8.8548e-11 Final line search alpha, max atom move = 1 8.8548e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.813 | 19.813 | 19.813 | 0.0 | 89.13 Neigh | 0.82811 | 0.82811 | 0.82811 | 0.0 | 3.73 Comm | 0.3827 | 0.3827 | 0.3827 | 0.0 | 1.72 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.00 Modify | 0.0031812 | 0.0031812 | 0.0031812 | 0.0 | 0.01 Other | | 1.202 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180617 -236.0018 -236.0018 -30.658506 -142.25413 168.11799 -117.83938 -236.0018 0 180700 -236.00233 -236.00233 -0.98981947 1.6529584 -3.8378148 -0.78460205 -236.00233 0 180800 -236.00234 -236.00234 -0.25830161 -0.53251011 -0.045570289 -0.19682442 -236.00234 0 180900 -236.00234 -236.00234 -0.24807381 -0.10918948 -0.092956222 -0.54207572 -236.00234 0 181000 -236.00234 -236.00234 -0.57541913 0.78263541 -0.66088607 -1.8480067 -236.00234 0 181100 -236.00234 -236.00234 -0.04641185 -0.018371456 -0.012194118 -0.10866998 -236.00234 0 181200 -236.00234 -236.00234 -0.0070369768 -0.03827252 -0.0079791948 0.025140784 -236.00234 0 181300 -236.00234 -236.00234 -0.066375045 -0.076721907 -0.083274128 -0.039129101 -236.00234 0 181400 -236.00234 -236.00234 -0.001695311 -0.019216235 0.017131001 -0.0030006992 -236.00234 0 181500 -236.00234 -236.00234 -0.0032656296 -0.00032824557 0.022190298 -0.031658941 -236.00234 0 181600 -236.00234 -236.00234 -5.1917601e-05 0.00047063793 -0.000178285 -0.00044810573 -236.00234 0 181700 -236.00234 -236.00234 -1.3853412e-08 -1.960501e-07 1.0121226e-07 5.3277596e-08 -236.00234 0 181800 -236.00234 -236.00234 3.5909672e-09 2.6491594e-09 -3.9554741e-10 8.5192898e-09 -236.00234 0 181809 -236.00234 -236.00234 -6.0977449e-09 -4.5209411e-09 -9.1181729e-09 -4.6541208e-09 -236.00234 0 Loop time of 23.971 on 1 procs for 1192 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 = -236.001802097 -236.002337363 -236.002337363 Force two-norm initial, final = 0.54765 4.13923e-11 Force max component initial, final = 0.365957 1.98409e-11 Final line search alpha, max atom move = 1 1.98409e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.676 | 21.676 | 21.676 | 0.0 | 90.43 Neigh | 0.44519 | 0.44519 | 0.44519 | 0.0 | 1.86 Comm | 0.49568 | 0.49568 | 0.49568 | 0.0 | 2.07 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.00 Modify | 0.0031035 | 0.0031035 | 0.0031035 | 0.0 | 0.01 Other | | 1.35 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181809 -236.00439 -236.00439 -1.8345013 -177.15118 178.63454 -6.9868638 -236.00439 0 181900 -236.00453 -236.00453 0.071914043 -0.42864945 1.6095777 -0.9651861 -236.00453 0 182000 -236.00454 -236.00454 -0.39958238 0.13006561 -0.4539357 -0.87487704 -236.00454 0 182100 -236.00454 -236.00454 -0.04305305 -0.071281977 0.072240473 -0.13011765 -236.00454 0 182200 -236.00454 -236.00454 -0.097607452 -0.16526544 0.075793021 -0.20334994 -236.00454 0 182300 -236.00454 -236.00454 0.014393251 -0.0012997186 0.016948175 0.027531296 -236.00454 0 182400 -236.00454 -236.00454 0.0019975491 0.0055693209 0.007795134 -0.0073718076 -236.00454 0 182500 -236.00454 -236.00454 0.0082932793 0.0077095723 0.0052723264 0.011897939 -236.00454 0 182600 -236.00454 -236.00454 -0.0074480304 -0.01260849 -0.010255398 0.00051979704 -236.00454 0 182700 -236.00454 -236.00454 0.0023917828 -0.0013415384 0.0040003884 0.0045164983 -236.00454 0 182800 -236.00454 -236.00454 -1.2587436e-05 -5.7164592e-05 -0.00018074996 0.00020015225 -236.00454 0 182900 -236.00454 -236.00454 -2.8736479e-05 -0.00010136443 -0.00010315289 0.00011830788 -236.00454 0 183000 -236.00454 -236.00454 -3.1510099e-08 -1.0972806e-06 8.0564907e-07 1.9710123e-07 -236.00454 0 183100 -236.00454 -236.00454 3.1011497e-09 -7.4250271e-10 5.1496232e-09 4.8963286e-09 -236.00454 0 183163 -236.00454 -236.00454 -1.992947e-09 -1.7118149e-09 -3.4552408e-09 -8.1178542e-10 -236.00454 0 Loop time of 26.8001 on 1 procs for 1354 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 = -236.004386079 -236.004535551 -236.004535551 Force two-norm initial, final = 0.548049 9.76081e-12 Force max component initial, final = 0.388821 7.51833e-12 Final line search alpha, max atom move = 1 7.51833e-12 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.53 | 24.53 | 24.53 | 0.0 | 91.53 Neigh | 0.099803 | 0.099803 | 0.099803 | 0.0 | 0.37 Comm | 0.6629 | 0.6629 | 0.6629 | 0.0 | 2.47 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.0035467 | 0.0035467 | 0.0035467 | 0.0 | 0.01 Other | | 1.503 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183163 -235.97535 -235.97535 28.940125 0.56206687 -25.022649 111.28096 -235.97535 0 183200 -235.97569 -235.97569 -2.1132388 -1.0355875 -3.5871181 -1.7170108 -235.97569 0 183300 -235.97571 -235.97571 0.035775436 1.7789223 -1.2289958 -0.44260023 -235.97571 0 183400 -235.97571 -235.97571 0.053247327 -0.093664688 -0.28115787 0.53456454 -235.97571 0 183500 -235.97571 -235.97571 -0.057940938 -0.014118974 0.054538564 -0.2142424 -235.97571 0 183600 -235.97571 -235.97571 -0.05157539 -0.013651364 -0.025925425 -0.11514938 -235.97571 0 183700 -235.97571 -235.97571 0.064271146 0.092876153 0.075402664 0.024534619 -235.97571 0 183800 -235.97571 -235.97571 0.0028891051 -0.025415013 -0.023991854 0.058074182 -235.97571 0 183900 -235.97571 -235.97571 0.00065749409 0.014591076 -0.0015094044 -0.011109189 -235.97571 0 184000 -235.97571 -235.97571 -0.011127542 -0.0069483271 -0.013935922 -0.012498376 -235.97571 0 184100 -235.97571 -235.97571 -0.0044900655 -0.0065936833 -0.0062189167 -0.00065759647 -235.97571 0 184200 -235.97571 -235.97571 0.00049637192 -0.0028732221 -0.0063378933 0.010700231 -235.97571 0 184300 -235.97571 -235.97571 0.001699204 -0.00037425973 0.0010418317 0.0044300402 -235.97571 0 184400 -235.97571 -235.97571 -5.0661392e-06 -4.0085414e-06 -8.5384481e-06 -2.6514283e-06 -235.97571 0 184417 -235.97571 -235.97571 -8.7337898e-08 6.2281433e-07 -5.611667e-08 -8.2871136e-07 -235.97571 0 Loop time of 25.0649 on 1 procs for 1254 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 = -235.97535234 -235.975714044 -235.975714044 Force two-norm initial, final = 0.255426 5.75154e-09 Force max component initial, final = 0.242216 1.80368e-09 Final line search alpha, max atom move = 1 1.80368e-09 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.819 | 22.819 | 22.819 | 0.0 | 91.04 Neigh | 0.32769 | 0.32769 | 0.32769 | 0.0 | 1.31 Comm | 0.51267 | 0.51267 | 0.51267 | 0.0 | 2.05 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.00 Modify | 0.0031362 | 0.0031362 | 0.0031362 | 0.0 | 0.01 Other | | 1.402 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 184417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184417 -235.94793 -235.94793 27.648084 -194.14748 169.29297 107.79876 -235.94793 0 184500 -235.9484 -235.9484 -0.58267184 -0.083078754 -0.56392395 -1.1010128 -235.9484 0 184600 -235.9484 -235.9484 -0.17011953 -0.44795787 -0.0026442539 -0.059756462 -235.9484 0 184700 -235.9484 -235.9484 0.13621175 -0.080201175 0.062676788 0.42615965 -235.9484 0 184800 -235.9484 -235.9484 -0.0044929825 -0.026449995 0.0049431338 0.008027914 -235.9484 0 184900 -235.9484 -235.9484 0.026747181 0.0062217649 0.041960866 0.032058911 -235.9484 0 185000 -235.9484 -235.9484 -0.00016561603 -0.00083099916 0.00051762304 -0.00018347197 -235.9484 0 185035 -235.9484 -235.9484 0.00074155267 0.00052332358 0.00075087142 0.000950463 -235.9484 0 Loop time of 12.5028 on 1 procs for 618 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 = -235.947925212 -235.948400327 -235.948400327 Force two-norm initial, final = 0.610678 3.28001e-06 Force max component initial, final = 0.422613 2.06884e-06 Final line search alpha, max atom move = 1 2.06884e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.221 | 11.221 | 11.221 | 0.0 | 89.75 Neigh | 0.30157 | 0.30157 | 0.30157 | 0.0 | 2.41 Comm | 0.28561 | 0.28561 | 0.28561 | 0.0 | 2.28 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.01 Other | | 0.6927 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185035 -235.90527 -235.90527 43.047255 -198.79644 161.06705 166.87116 -235.90527 0 185100 -235.90615 -235.90615 -8.2927509 -3.986087 -2.6317812 -18.260384 -235.90615 0 185200 -235.90617 -235.90617 -0.15188616 -0.52859636 0.31638632 -0.24344846 -235.90617 0 185300 -235.90617 -235.90617 0.091028702 0.69790422 -0.23173301 -0.1930851 -235.90617 0 185400 -235.90617 -235.90617 0.1151787 0.088967315 0.10583858 0.15073021 -235.90617 0 185500 -235.90617 -235.90617 -0.015674239 -0.0050561506 -0.026706756 -0.01525981 -235.90617 0 185512 -235.90617 -235.90617 -0.00010964969 0.00073601188 -0.00058324694 -0.000481714 -235.90617 0 Loop time of 9.84292 on 1 procs for 477 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 = -235.905269511 -235.906171672 -235.906171672 Force two-norm initial, final = 0.670971 8.16144e-06 Force max component initial, final = 0.432767 1.90497e-06 Final line search alpha, max atom move = 1 1.90497e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.594 | 8.594 | 8.594 | 0.0 | 87.31 Neigh | 0.42902 | 0.42902 | 0.42902 | 0.0 | 4.36 Comm | 0.20717 | 0.20717 | 0.20717 | 0.0 | 2.10 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.6112 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185512 -235.85575 -235.85575 50.570533 -189.27037 145.38904 195.59293 -235.85575 0 185600 -235.85689 -235.85689 -0.9023771 -2.1325544 -0.048595895 -0.52598105 -235.85689 0 185700 -235.8569 -235.8569 0.89125501 0.83623639 0.092335613 1.745193 -235.8569 0 185800 -235.8569 -235.8569 -0.30784058 -0.23950423 -0.31217984 -0.37183767 -235.8569 0 185900 -235.8569 -235.8569 -0.19114343 -0.23819778 -0.10086717 -0.23436533 -235.8569 0 185969 -235.8569 -235.8569 0.011016644 0.009056544 0.013542578 0.01045081 -235.8569 0 Loop time of 9.48886 on 1 procs for 457 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 = -235.855747828 -235.856901024 -235.856901024 Force two-norm initial, final = 0.679854 6.16945e-05 Force max component initial, final = 0.425837 2.94815e-05 Final line search alpha, max atom move = 1 2.94815e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3813 | 8.3813 | 8.3813 | 0.0 | 88.33 Neigh | 0.41131 | 0.41131 | 0.41131 | 0.0 | 4.33 Comm | 0.26754 | 0.26754 | 0.26754 | 0.0 | 2.82 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.01 Other | | 0.4271 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185969 -235.80643 -235.80643 51.161037 -167.78874 124.31751 196.95434 -235.80643 0 186000 -235.80748 -235.80748 0.57408853 1.0547227 3.2561122 -2.5885693 -235.80748 0 186100 -235.80755 -235.80755 0.09924313 -1.2705312 -0.97926248 2.5475231 -235.80755 0 186200 -235.80755 -235.80755 -0.083784265 0.40845485 -0.02699489 -0.63281276 -235.80755 0 186300 -235.80755 -235.80755 0.80531718 1.2037827 -0.24921148 1.4613803 -235.80755 0 186400 -235.80756 -235.80756 0.015917058 0.50703673 0.14335081 -0.60263637 -235.80756 0 186500 -235.80756 -235.80756 -0.0017559389 -0.20768648 0.095837642 0.10658102 -235.80756 0 186600 -235.80756 -235.80756 0.044353949 0.24083053 -0.062649517 -0.045119162 -235.80756 0 186700 -235.80756 -235.80756 -0.02580485 -0.014511627 -0.029666353 -0.03323657 -235.80756 0 186800 -235.80756 -235.80756 0.00071196743 -0.0064473457 -0.0040125711 0.012595819 -235.80756 0 186900 -235.80756 -235.80756 -0.0046038491 -0.0049761662 -0.0011689131 -0.0076664681 -235.80756 0 187000 -235.80756 -235.80756 0.0024180777 0.0081165099 -0.00018713901 -0.00067513789 -235.80756 0 187100 -235.80756 -235.80756 -0.00034372328 -0.00036835592 -0.00032026526 -0.00034254867 -235.80756 0 187200 -235.80756 -235.80756 8.2220963e-09 8.0819017e-09 1.2375278e-08 4.2091093e-09 -235.80756 0 187300 -235.80756 -235.80756 2.5070245e-09 2.8470883e-10 2.3341507e-09 4.902214e-09 -235.80756 0 187353 -235.80756 -235.80756 -1.8206541e-10 7.6469028e-12 -3.3071455e-10 -2.2312859e-10 -235.80756 0 Loop time of 27.9606 on 1 procs for 1384 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 = -235.806432547 -235.807555856 -235.807555856 Force two-norm initial, final = 0.633695 2.20125e-12 Force max component initial, final = 0.428854 7.20072e-13 Final line search alpha, max atom move = 1 7.20072e-13 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.104 | 25.104 | 25.104 | 0.0 | 89.78 Neigh | 0.66671 | 0.66671 | 0.66671 | 0.0 | 2.38 Comm | 0.75925 | 0.75925 | 0.75925 | 0.0 | 2.72 Output | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.00 Modify | 0.019984 | 0.019984 | 0.019984 | 0.0 | 0.07 Other | | 1.41 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 187353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187353 -235.76282 -235.76282 45.360329 -138.61299 99.714214 174.97977 -235.76282 0 187400 -235.76367 -235.76367 3.2587162 0.3576183 2.9788927 6.4396375 -235.76367 0 187500 -235.76369 -235.76369 0.2824327 1.3088008 -0.58292598 0.12142331 -235.76369 0 187600 -235.7637 -235.7637 -0.23585254 -0.90626587 -0.16127017 0.35997843 -235.7637 0 187700 -235.7637 -235.7637 0.29003278 0.43655981 0.52678632 -0.093247801 -235.7637 0 187800 -235.7637 -235.7637 -0.011606661 -0.030585381 -0.037306957 0.033072355 -235.7637 0 187900 -235.7637 -235.7637 -0.0059239031 -0.015134963 0.0098095563 -0.012446302 -235.7637 0 188000 -235.7637 -235.7637 0.024693497 0.024249805 0.0024903157 0.047340369 -235.7637 0 188100 -235.7637 -235.7637 0.00034041606 0.003314936 0.0007933207 -0.0030870085 -235.7637 0 188200 -235.7637 -235.7637 -5.1927185e-08 -5.9273099e-06 5.4152723e-06 3.5625603e-07 -235.7637 0 188300 -235.7637 -235.7637 2.76262e-08 2.96547e-08 2.1782275e-08 3.1441626e-08 -235.7637 0 188400 -235.7637 -235.7637 -3.4950807e-09 -2.7308921e-09 -9.8740499e-10 -6.7669451e-09 -235.7637 0 188479 -235.7637 -235.7637 1.3446548e-09 -4.3628517e-10 7.5954973e-10 3.7106999e-09 -235.7637 0 Loop time of 22.5385 on 1 procs for 1126 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 = -235.762823469 -235.763697447 -235.763697447 Force two-norm initial, final = 0.540443 1.08063e-11 Force max component initial, final = 0.381054 8.08019e-12 Final line search alpha, max atom move = 1 8.08019e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.475 | 20.475 | 20.475 | 0.0 | 90.85 Neigh | 0.26685 | 0.26685 | 0.26685 | 0.0 | 1.18 Comm | 0.48089 | 0.48089 | 0.48089 | 0.0 | 2.13 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.019329 | 0.019329 | 0.019329 | 0.0 | 0.09 Other | | 1.295 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 188479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188479 -235.72886 -235.72886 35.582054 -103.23627 72.804524 137.1779 -235.72886 0 188500 -235.72932 -235.72932 -20.977163 -47.442604 10.152183 -25.641067 -235.72932 0 188600 -235.72939 -235.72939 3.1454577 3.61828 8.2809172 -2.4628243 -235.72939 0 188700 -235.72939 -235.72939 0.4918603 0.41580072 0.23894086 0.82083932 -235.72939 0 188800 -235.72939 -235.72939 -0.0028189053 0.0058424855 0.21828799 -0.23258719 -235.72939 0 188900 -235.72939 -235.72939 -0.02484155 0.057438843 0.14217786 -0.27414136 -235.72939 0 189000 -235.72939 -235.72939 -0.015257704 -0.019948171 -0.00022399046 -0.025600952 -235.72939 0 189057 -235.72939 -235.72939 -0.012427553 -0.008444908 -0.01022931 -0.018608441 -235.72939 0 Loop time of 12.0288 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 = -235.728856524 -235.729389886 -235.729389886 Force two-norm initial, final = 0.412593 6.41079e-05 Force max component initial, final = 0.298767 4.0526e-05 Final line search alpha, max atom move = 1 4.0526e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 87.76 Neigh | 0.48997 | 0.48997 | 0.48997 | 0.0 | 4.07 Comm | 0.20796 | 0.20796 | 0.20796 | 0.0 | 1.73 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.018163 | 0.018163 | 0.018163 | 0.0 | 0.15 Other | | 0.756 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 189057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189057 -235.70711 -235.70711 22.378143 -64.79378 44.465514 87.462695 -235.70711 0 189100 -235.70732 -235.70732 -1.6346111 -2.7490631 -1.4374762 -0.71729403 -235.70732 0 189200 -235.70733 -235.70733 -0.60053635 -1.5294961 0.43783176 -0.70994474 -235.70733 0 189300 -235.70733 -235.70733 0.055864081 0.24313788 0.16974339 -0.24528903 -235.70733 0 189400 -235.70733 -235.70733 0.02428294 -0.11279212 0.26258354 -0.076942601 -235.70733 0 189500 -235.70733 -235.70733 0.0022715606 -0.10757889 0.076036009 0.038357559 -235.70733 0 189600 -235.70733 -235.70733 -0.00019096649 -0.00030339498 -0.00018121435 -8.8290147e-05 -235.70733 0 189700 -235.70733 -235.70733 8.2497926e-06 8.1063623e-06 -9.2713831e-06 2.5914398e-05 -235.70733 0 189800 -235.70733 -235.70733 4.9182261e-07 3.4201938e-07 6.8539425e-07 4.480542e-07 -235.70733 0 189820 -235.70733 -235.70733 7.1705255e-09 -2.0337798e-08 6.3921027e-08 -2.2071653e-08 -235.70733 0 Loop time of 15.2777 on 1 procs for 763 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 = -235.707109519 -235.70733189 -235.70733189 Force two-norm initial, final = 0.26038 1.66617e-10 Force max component initial, final = 0.190507 1.3923e-10 Final line search alpha, max atom move = 1 1.3923e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.677 | 13.677 | 13.677 | 0.0 | 89.53 Neigh | 0.33166 | 0.33166 | 0.33166 | 0.0 | 2.17 Comm | 0.3253 | 0.3253 | 0.3253 | 0.0 | 2.13 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.01 Other | | 0.941 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189820 -235.69904 -235.69904 8.0010179 -24.274795 16.169502 32.108346 -235.69904 0 189900 -235.69908 -235.69908 -0.59418672 -0.29804547 -1.2939767 -0.19053801 -235.69908 0 190000 -235.69908 -235.69908 0.077930306 0.30831928 0.19954182 -0.27407018 -235.69908 0 190100 -235.69908 -235.69908 0.1249899 0.52145251 -0.18269841 0.036215593 -235.69908 0 190200 -235.69908 -235.69908 -0.027522455 -0.086893193 0.046106603 -0.041780776 -235.69908 0 190300 -235.69908 -235.69908 0.028361805 0.0309607 0.072844861 -0.018720145 -235.69908 0 190400 -235.69908 -235.69908 0.070748849 0.0063152804 0.17636928 0.029561984 -235.69908 0 190500 -235.69908 -235.69908 -0.017982271 0.0076391813 -0.021483297 -0.040102698 -235.69908 0 190600 -235.69908 -235.69908 0.001248005 -0.00053939103 0.00073861355 0.0035447926 -235.69908 0 190700 -235.69908 -235.69908 -5.9139196e-05 0.0010966777 -0.0010011902 -0.00027290504 -235.69908 0 190800 -235.69908 -235.69908 -0.00026862328 -0.00064495636 -0.00023346243 7.2548966e-05 -235.69908 0 190900 -235.69908 -235.69908 -1.221627e-06 0.00016810923 -0.00017106564 -7.0847073e-07 -235.69908 0 191000 -235.69908 -235.69908 -1.5468804e-09 5.8083776e-09 -4.4624406e-09 -5.9865781e-09 -235.69908 0 191069 -235.69908 -235.69908 -8.6783725e-09 -1.7358647e-08 -7.329336e-10 -7.9435373e-09 -235.69908 0 Loop time of 24.8531 on 1 procs for 1249 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 = -235.69904199 -235.699078612 -235.699078612 Force two-norm initial, final = 0.0964198 4.1727e-11 Force max component initial, final = 0.0699408 3.78139e-11 Final line search alpha, max atom move = 1 3.78139e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.709 | 22.709 | 22.709 | 0.0 | 91.37 Neigh | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.78 Comm | 0.54329 | 0.54329 | 0.54329 | 0.0 | 2.19 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.00 Modify | 0.019345 | 0.019345 | 0.019345 | 0.0 | 0.08 Other | | 1.387 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 191069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191069 -235.70516 -235.70516 -6.1320247 17.26785 -11.565336 -24.098588 -235.70516 0 191100 -235.70518 -235.70518 -0.69540023 0.96107224 1.6932779 -4.7405509 -235.70518 0 191200 -235.70518 -235.70518 0.47418508 0.126827 -0.13592715 1.4316554 -235.70518 0 191300 -235.70518 -235.70518 -0.023808698 -0.059625302 -0.020664411 0.008863618 -235.70518 0 191400 -235.70518 -235.70518 -0.07381945 -0.073592544 -0.095726195 -0.052139611 -235.70518 0 191500 -235.70518 -235.70518 0.0055251566 0.016486562 0.0048147219 -0.0047258139 -235.70518 0 191600 -235.70518 -235.70518 0.00065630786 0.00044705477 0.0010973561 0.00042451274 -235.70518 0 191700 -235.70518 -235.70518 -3.0462246e-09 -1.4585288e-06 -3.9944995e-07 1.8488401e-06 -235.70518 0 191800 -235.70518 -235.70518 3.4788686e-09 2.9196932e-07 2.7557743e-07 -5.5711015e-07 -235.70518 0 191900 -235.70518 -235.70518 5.1565468e-10 1.6264449e-08 -1.4104747e-08 -6.1273811e-10 -235.70518 0 191912 -235.70518 -235.70518 1.4598244e-09 4.3218267e-10 -1.1079009e-09 5.0551913e-09 -235.70518 0 Loop time of 16.8828 on 1 procs for 843 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 = -235.705157685 -235.705180805 -235.705180805 Force two-norm initial, final = 0.0709301 1.176e-11 Force max component initial, final = 0.0524944 1.10119e-11 Final line search alpha, max atom move = 1 1.10119e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.58 | 15.58 | 15.58 | 0.0 | 92.29 Neigh | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.81 Comm | 0.35001 | 0.35001 | 0.35001 | 0.0 | 2.07 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.01 Other | | 0.8124 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191912 -235.72505 -235.72505 -20.161373 57.42925 -39.025999 -78.887368 -235.72505 0 192000 -235.72522 -235.72522 -0.7516058 -0.76982693 -1.7560998 0.27110934 -235.72522 0 192100 -235.72523 -235.72523 0.15555577 1.2754385 -0.2017662 -0.60700502 -235.72523 0 192200 -235.72523 -235.72523 -0.15112555 -0.64662413 0.054331355 0.13891613 -235.72523 0 192300 -235.72523 -235.72523 -0.051556487 -0.087557739 -0.0063938955 -0.060717828 -235.72523 0 192400 -235.72523 -235.72523 -0.14081567 -0.25732998 -0.061990437 -0.10312658 -235.72523 0 192500 -235.72523 -235.72523 -0.040864049 -0.0093406579 -0.11607229 0.0028207985 -235.72523 0 192600 -235.72523 -235.72523 -0.07585502 -0.1438121 -0.033554887 -0.050198078 -235.72523 0 192700 -235.72523 -235.72523 0.0054051599 0.0036652086 0.011542676 0.0010075952 -235.72523 0 192800 -235.72523 -235.72523 -2.2715227e-05 -1.0550848e-05 -3.704214e-05 -2.0552694e-05 -235.72523 0 192900 -235.72523 -235.72523 6.9962554e-09 3.7595546e-08 -1.7577339e-08 9.705594e-10 -235.72523 0 192988 -235.72523 -235.72523 5.1950287e-10 1.0233738e-08 -5.29331e-09 -3.3819196e-09 -235.72523 0 Loop time of 21.6752 on 1 procs for 1076 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 = -235.725047095 -235.725229211 -235.725229211 Force two-norm initial, final = 0.232718 2.74593e-11 Force max component initial, final = 0.171839 2.2289e-11 Final line search alpha, max atom move = 1 2.2289e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.879 | 19.879 | 19.879 | 0.0 | 91.72 Neigh | 0.35699 | 0.35699 | 0.35699 | 0.0 | 1.65 Comm | 0.43046 | 0.43046 | 0.43046 | 0.0 | 1.99 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0028799 | 0.0028799 | 0.0028799 | 0.0 | 0.01 Other | | 1.005 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192988 -235.75736 -235.75736 -32.934483 94.719403 -66.122085 -127.40077 -235.75736 0 193000 -235.75773 -235.75773 2.7338895 4.555956 4.6856782 -1.0399658 -235.75773 0 193100 -235.75782 -235.75782 0.18278959 -2.1044224 5.1570669 -2.5042757 -235.75782 0 193200 -235.75783 -235.75783 0.60372863 0.80496889 0.61914741 0.3870696 -235.75783 0 193300 -235.75783 -235.75783 -0.14354438 -0.25450578 0.15497056 -0.33109791 -235.75783 0 193400 -235.75783 -235.75783 -0.11596125 -0.084071023 -0.12078674 -0.14302597 -235.75783 0 193500 -235.75783 -235.75783 0.00025995238 0.0007172515 -0.00050733545 0.00056994108 -235.75783 0 193600 -235.75783 -235.75783 -8.017921e-05 -0.00040805836 7.8188306e-05 8.9332428e-05 -235.75783 0 193700 -235.75783 -235.75783 -9.8446321e-07 -9.0082275e-07 -1.0394497e-06 -1.0131172e-06 -235.75783 0 193800 -235.75783 -235.75783 -5.3518769e-09 -1.0569175e-08 -3.1336972e-08 2.5850516e-08 -235.75783 0 193878 -235.75783 -235.75783 -4.6507975e-10 -7.0968975e-09 -1.5253973e-09 7.2270555e-09 -235.75783 0 Loop time of 18.0891 on 1 procs for 890 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 = -235.757355076 -235.757826222 -235.757826222 Force two-norm initial, final = 0.380525 2.24125e-11 Force max component initial, final = 0.2775 1.57426e-11 Final line search alpha, max atom move = 1 1.57426e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.086 | 16.086 | 16.086 | 0.0 | 88.93 Neigh | 0.51943 | 0.51943 | 0.51943 | 0.0 | 2.87 Comm | 0.32423 | 0.32423 | 0.32423 | 0.0 | 1.79 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0022306 | 0.0022306 | 0.0022306 | 0.0 | 0.01 Other | | 1.157 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 193878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193878 -235.79965 -235.79965 -42.734128 128.3269 -91.676004 -164.85328 -235.79965 0 193900 -235.80034 -235.80034 10.594448 11.554019 8.2588286 11.970497 -235.80034 0 194000 -235.80046 -235.80046 0.50358316 0.36329802 0.30835773 0.83909374 -235.80046 0 194100 -235.80046 -235.80046 -0.048730044 -0.12708324 0.42185701 -0.4409639 -235.80046 0 194200 -235.80046 -235.80046 -0.14751511 0.10854435 -0.37421359 -0.1768761 -235.80046 0 194300 -235.80046 -235.80046 -0.18009082 -0.2857396 -0.18962859 -0.064904277 -235.80046 0 194400 -235.80046 -235.80046 -0.13786198 -0.066603101 -0.22551213 -0.12147072 -235.80046 0 194500 -235.80046 -235.80046 -0.11943121 -0.10480918 -0.16948085 -0.084003596 -235.80046 0 194600 -235.80046 -235.80046 0.31002557 0.19393677 0.55742562 0.17871432 -235.80046 0 194700 -235.80046 -235.80046 0.0012741102 0.0010433035 0.00039423204 0.002384795 -235.80046 0 194800 -235.80046 -235.80046 0.0007938701 0.0014120098 -0.00041842651 0.001388027 -235.80046 0 194816 -235.80046 -235.80046 0.00036265016 0.00043084286 -0.00011636316 0.00077347077 -235.80046 0 Loop time of 19.2524 on 1 procs for 938 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 = -235.799654153 -235.800457052 -235.800457052 Force two-norm initial, final = 0.504427 3.00869e-06 Force max component initial, final = 0.359047 1.68473e-06 Final line search alpha, max atom move = 1 1.68473e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.35 | 17.35 | 17.35 | 0.0 | 90.12 Neigh | 0.56674 | 0.56674 | 0.56674 | 0.0 | 2.94 Comm | 0.36701 | 0.36701 | 0.36701 | 0.0 | 1.91 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.10 Other | | 0.9493 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 194816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194816 -235.84825 -235.84825 -49.081638 157.08179 -115.84476 -188.48194 -235.84825 0 194900 -235.84929 -235.84929 -1.2498748 -0.53885392 -0.91160838 -2.2991621 -235.84929 0 195000 -235.84931 -235.84931 0.20468387 0.32118558 0.063279945 0.22958607 -235.84931 0 195100 -235.84931 -235.84931 0.39227738 0.28851413 0.48593862 0.40237939 -235.84931 0 195197 -235.84931 -235.84931 -0.014761214 -0.0020840002 -0.0045674479 -0.037632194 -235.84931 0 Loop time of 8.06104 on 1 procs for 381 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 = -235.84824548 -235.849312589 -235.849312589 Force two-norm initial, final = 0.59914 8.55473e-05 Force max component initial, final = 0.410464 8.19601e-05 Final line search alpha, max atom move = 1 8.19601e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9988 | 6.9988 | 6.9988 | 0.0 | 86.82 Neigh | 0.42874 | 0.42874 | 0.42874 | 0.0 | 5.32 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 2.31 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.01 Other | | 0.4458 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195197 -235.89796 -235.89796 -48.591594 179.99884 -136.3416 -189.43202 -235.89796 0 195200 -235.89813 -235.89813 8.0031151 -25.165326 81.004754 -31.830083 -235.89813 0 195300 -235.89908 -235.89908 -0.63712031 -4.6845807 0.53504311 2.2381767 -235.89908 0 195400 -235.89909 -235.89909 0.4875573 -0.088647839 1.2527454 0.29857438 -235.89909 0 195500 -235.89909 -235.89909 0.72336012 1.1609505 -0.057281446 1.0664113 -235.89909 0 195600 -235.89909 -235.89909 0.050073469 0.26390809 0.06178702 -0.1754747 -235.89909 0 195700 -235.89909 -235.89909 -0.010426871 -0.067480245 -0.019448708 0.055648339 -235.89909 0 195800 -235.89909 -235.89909 -0.016941184 0.023310209 -0.0030665883 -0.071067173 -235.89909 0 195900 -235.89909 -235.89909 -0.012937888 0.0075842457 0.036385228 -0.082783137 -235.89909 0 196000 -235.89909 -235.89909 -5.6693358e-06 -0.00012570009 1.7643264e-05 9.1048822e-05 -235.89909 0 196100 -235.89909 -235.89909 2.5053663e-08 1.9297186e-07 3.0538391e-07 -4.2319478e-07 -235.89909 0 196200 -235.89909 -235.89909 1.0538781e-09 -4.7731529e-10 8.2521299e-10 2.8137367e-09 -235.89909 0 196213 -235.89909 -235.89909 -1.4342802e-09 -2.2273595e-09 -1.2911155e-10 -1.9463697e-09 -235.89909 0 Loop time of 20.9867 on 1 procs for 1016 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 = -235.897955449 -235.89908817 -235.89908817 Force two-norm initial, final = 0.649645 7.4149e-12 Force max component initial, final = 0.412481 4.8479e-12 Final line search alpha, max atom move = 1 4.8479e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.673 | 18.673 | 18.673 | 0.0 | 88.98 Neigh | 0.71826 | 0.71826 | 0.71826 | 0.0 | 3.42 Comm | 0.47111 | 0.47111 | 0.47111 | 0.0 | 2.24 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.0026402 | 0.0026402 | 0.0026402 | 0.0 | 0.01 Other | | 1.121 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 106 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 : 196213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196213 -235.9421 -235.9421 -42.645199 191.93609 -153.52121 -166.35047 -235.9421 0 196300 -235.94302 -235.94302 0.89292516 0.17187519 1.7490583 0.75784196 -235.94302 0 196400 -235.94303 -235.94303 -0.42665236 -0.50749034 -0.4882517 -0.28421505 -235.94303 0 196500 -235.94303 -235.94303 0.41637727 0.44328848 0.45745156 0.34839176 -235.94303 0 196600 -235.94303 -235.94303 -0.12991601 -0.13507485 -0.1405853 -0.11408787 -235.94303 0 196700 -235.94303 -235.94303 0.033893458 0.043772839 0.040962062 0.016945474 -235.94303 0 196800 -235.94303 -235.94303 -4.6970923e-05 -0.00048429326 -0.00055579306 0.00089917355 -235.94303 0 196900 -235.94303 -235.94303 -1.9951446e-05 3.3196487e-05 3.0336778e-05 -0.0001233876 -235.94303 0 196938 -235.94303 -235.94303 -1.3148425e-07 6.3672847e-05 -2.0136859e-05 -4.3930441e-05 -235.94303 0 Loop time of 14.9876 on 1 procs for 725 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 = -235.94210024 -235.943030108 -235.943030108 Force two-norm initial, final = 0.652286 1.88521e-07 Force max component initial, final = 0.417881 1.38566e-07 Final line search alpha, max atom move = 1 1.38566e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.317 | 13.317 | 13.317 | 0.0 | 88.85 Neigh | 0.49813 | 0.49813 | 0.49813 | 0.0 | 3.32 Comm | 0.27576 | 0.27576 | 0.27576 | 0.0 | 1.84 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.01 Other | | 0.8943 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196938 -235.97278 -235.97278 -29.665489 191.45922 -164.61795 -115.83774 -235.97278 0 197000 -235.9733 -235.9733 -11.574329 -19.814824 -4.6563878 -10.251774 -235.9733 0 197100 -235.97331 -235.97331 0.44240787 -0.54018131 -0.00056736524 1.8679723 -235.97331 0 197200 -235.97331 -235.97331 -0.10717126 0.03142432 -0.14726113 -0.20567697 -235.97331 0 197300 -235.97331 -235.97331 -0.054501148 -0.016933316 -0.09556192 -0.051008208 -235.97331 0 197400 -235.97331 -235.97331 -0.11066475 -0.062336454 -0.10661495 -0.16304284 -235.97331 0 197500 -235.97331 -235.97331 -0.076236773 -0.17013421 -0.020216786 -0.038359325 -235.97331 0 197600 -235.97331 -235.97331 -0.028924206 -0.064872538 -0.041366507 0.019466425 -235.97331 0 197700 -235.97331 -235.97331 0.013754822 0.012520094 0.019954448 0.0087899243 -235.97331 0 197800 -235.97331 -235.97331 0.0013410291 -0.010748089 0.0095498039 0.0052213726 -235.97331 0 197900 -235.97331 -235.97331 -0.0036592004 2.0463758e-05 -0.011902271 0.00090420579 -235.97331 0 198000 -235.97331 -235.97331 0.0027797235 0.0026734886 0.0024426984 0.0032229835 -235.97331 0 198100 -235.97331 -235.97331 4.8044812e-08 1.4731612e-06 -1.7359011e-06 4.0687439e-07 -235.97331 0 198172 -235.97331 -235.97331 3.56731e-10 -5.354154e-10 1.0823617e-09 5.232467e-10 -235.97331 0 Loop time of 25.3858 on 1 procs for 1234 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 = -235.972783191 -235.973312576 -235.973312576 Force two-norm initial, final = 0.608001 3.59879e-12 Force max component initial, final = 0.416799 2.35677e-12 Final line search alpha, max atom move = 1 2.35677e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.908 | 22.908 | 22.908 | 0.0 | 90.24 Neigh | 0.69508 | 0.69508 | 0.69508 | 0.0 | 2.74 Comm | 0.4207 | 0.4207 | 0.4207 | 0.0 | 1.66 Output | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.00 Modify | 0.0035203 | 0.0035203 | 0.0035203 | 0.0 | 0.01 Other | | 1.358 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 81 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 : 198172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198172 -235.98195 -235.98195 -8.173652 177.10866 -168.02392 -33.605688 -235.98195 0 198200 -235.98211 -235.98211 -0.60975815 -0.76282699 -1.9593955 0.89294806 -235.98211 0 198300 -235.98212 -235.98212 -0.40040062 -0.007964598 -0.84178392 -0.35145335 -235.98212 0 198400 -235.98212 -235.98212 0.028960878 -0.15639254 0.062491313 0.18078386 -235.98212 0 198500 -235.98212 -235.98212 -0.17370135 -0.014316591 -0.2599667 -0.24682076 -235.98212 0 198600 -235.98212 -235.98212 0.0050467542 0.048378771 -0.021286618 -0.01195189 -235.98212 0 198700 -235.98212 -235.98212 -0.0069053118 -0.0036941824 -0.00072593264 -0.01629582 -235.98212 0 198800 -235.98212 -235.98212 -0.0082828191 -0.0081243975 -0.010861538 -0.0058625217 -235.98212 0 198900 -235.98212 -235.98212 8.7267708e-05 0.00015271375 0.00011462516 -5.5357947e-06 -235.98212 0 199000 -235.98212 -235.98212 -2.2694242e-07 -7.402453e-06 -3.9762401e-10 6.7220233e-06 -235.98212 0 199100 -235.98212 -235.98212 -1.018499e-09 -5.1985142e-09 2.9826908e-08 -2.7683891e-08 -235.98212 0 199200 -235.98212 -235.98212 -3.6811298e-09 -1.750651e-08 -7.1049427e-09 1.3568063e-08 -235.98212 0 199259 -235.98212 -235.98212 7.407705e-10 3.9643326e-10 1.0558271e-09 7.7005112e-10 -235.98212 0 Loop time of 21.927 on 1 procs for 1087 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 = -235.981945074 -235.982118721 -235.982118721 Force two-norm initial, final = 0.536938 3.99264e-12 Force max component initial, final = 0.385526 2.29894e-12 Final line search alpha, max atom move = 1 2.29894e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.925 | 19.925 | 19.925 | 0.0 | 90.87 Neigh | 0.25961 | 0.25961 | 0.25961 | 0.0 | 1.18 Comm | 0.45701 | 0.45701 | 0.45701 | 0.0 | 2.08 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.002708 | 0.002708 | 0.002708 | 0.0 | 0.01 Other | | 1.282 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199259 -235.96286 -235.96286 19.707424 148.75833 -163.49572 73.859664 -235.96286 0 199300 -235.96312 -235.96312 1.8134927 3.2963447 -4.4707382 6.6148718 -235.96312 0 199400 -235.96313 -235.96313 -0.023038992 0.37363711 -0.081136335 -0.36161775 -235.96313 0 199500 -235.96313 -235.96313 -0.088966739 0.49462111 -0.16162898 -0.59989235 -235.96313 0 199600 -235.96314 -235.96314 0.21065081 0.13186714 0.30676708 0.1933182 -235.96314 0 199700 -235.96314 -235.96314 -0.035488876 -0.051420936 0.03050786 -0.085553553 -235.96314 0 199800 -235.96314 -235.96314 0.29208583 0.5200037 0.3410712 0.01518258 -235.96314 0 199900 -235.96314 -235.96314 -0.025948659 -0.0060655998 -0.0094137546 -0.062366624 -235.96314 0 200000 -235.96314 -235.96314 0.041519696 0.027470898 0.079428747 0.017659443 -235.96314 0 200100 -235.96314 -235.96314 -0.043102833 -0.043964644 0.025521477 -0.11086533 -235.96314 0 200200 -235.96314 -235.96314 -0.012349431 -0.007919553 -0.026411067 -0.0027176719 -235.96314 0 200300 -235.96314 -235.96314 0.0047755016 -0.002295918 -0.019438675 0.036061098 -235.96314 0 200321 -235.96314 -235.96314 -0.00030700855 -0.0020506947 -0.0023159854 0.0034456545 -235.96314 0 Loop time of 21.5754 on 1 procs for 1062 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 = -235.962859962 -235.963135561 -235.963135561 Force two-norm initial, final = 0.509132 2.85172e-05 Force max component initial, final = 0.355885 7.49997e-06 Final line search alpha, max atom move = 1 7.49997e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.752 | 19.752 | 19.752 | 0.0 | 91.55 Neigh | 0.34644 | 0.34644 | 0.34644 | 0.0 | 1.61 Comm | 0.56292 | 0.56292 | 0.56292 | 0.0 | 2.61 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.00 Modify | 0.0027051 | 0.0027051 | 0.0027051 | 0.0 | 0.01 Other | | 0.9104 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 200321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200321 -235.91214 -235.91214 50.995085 107.51203 -151.06559 196.53881 -235.91214 0 200400 -235.91329 -235.91329 -1.036296 -4.6689918 4.8019299 -3.2418262 -235.91329 0 200500 -235.9133 -235.9133 -0.86498966 -1.1084225 0.40116911 -1.8877156 -235.9133 0 200600 -235.91331 -235.91331 -0.28193435 0.66336469 -2.4668519 0.95768414 -235.91331 0 200700 -235.91331 -235.91331 0.17448494 0.1345307 0.12842339 0.26050075 -235.91331 0 200800 -235.91331 -235.91331 0.00065575881 -0.042794145 0.071008975 -0.026247554 -235.91331 0 200900 -235.91331 -235.91331 0.022911326 0.039226236 -0.0024183142 0.031926056 -235.91331 0 201000 -235.91331 -235.91331 0.0037667031 0.023827872 -0.023126863 0.010599101 -235.91331 0 201100 -235.91331 -235.91331 0.005494367 0.01327904 0.010275025 -0.0070709646 -235.91331 0 201200 -235.91331 -235.91331 2.5299858e-05 3.462947e-05 1.207077e-05 2.9199335e-05 -235.91331 0 201300 -235.91331 -235.91331 -1.2022042e-07 -2.9669545e-07 1.0329902e-07 -1.6726482e-07 -235.91331 0 201361 -235.91331 -235.91331 8.0994439e-09 1.8179203e-08 -2.9655154e-09 9.0846445e-09 -235.91331 0 Loop time of 21.669 on 1 procs for 1040 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 = -235.912137749 -235.913311523 -235.913311523 Force two-norm initial, final = 0.597815 4.51645e-11 Force max component initial, final = 0.427831 3.95719e-11 Final line search alpha, max atom move = 1 3.95719e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.334 | 19.334 | 19.334 | 0.0 | 89.22 Neigh | 0.84422 | 0.84422 | 0.84422 | 0.0 | 3.90 Comm | 0.44066 | 0.44066 | 0.44066 | 0.0 | 2.03 Output | 0.016807 | 0.016807 | 0.016807 | 0.0 | 0.08 Modify | 0.019876 | 0.019876 | 0.019876 | 0.0 | 0.09 Other | | 1.013 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 201361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201361 -235.831 -235.831 81.828416 57.326371 -132.63132 320.7902 -235.831 0 201400 -235.83371 -235.83371 1.6640784 2.0234078 -0.27690475 3.2457321 -235.83371 0 201500 -235.83385 -235.83385 -1.8443467 -6.7857934 -3.5360499 4.7888031 -235.83385 0 201600 -235.83386 -235.83386 1.2798618 3.3543625 -0.37079091 0.85601384 -235.83386 0 201700 -235.83386 -235.83386 0.1177272 0.052395364 0.11210107 0.18868518 -235.83386 0 201800 -235.83386 -235.83386 0.034409913 -0.014749163 0.053618968 0.064359935 -235.83386 0 201900 -235.83386 -235.83386 -0.049230613 -0.16573635 -0.16686635 0.18491087 -235.83386 0 202000 -235.83386 -235.83386 0.040565074 0.025224019 0.032192976 0.064278226 -235.83386 0 202089 -235.83386 -235.83386 0.0026065585 -0.0020910293 -0.0014803406 0.011391045 -235.83386 0 Loop time of 15.4734 on 1 procs for 728 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 = -235.830995326 -235.833860451 -235.833860451 Force two-norm initial, final = 0.785021 2.85809e-05 Force max component initial, final = 0.698389 2.47955e-05 Final line search alpha, max atom move = 1 2.47955e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.359 | 13.359 | 13.359 | 0.0 | 86.34 Neigh | 0.78871 | 0.78871 | 0.78871 | 0.0 | 5.10 Comm | 0.34953 | 0.34953 | 0.34953 | 0.0 | 2.26 Output | 0.016703 | 0.016703 | 0.016703 | 0.0 | 0.11 Modify | 0.018201 | 0.018201 | 0.018201 | 0.0 | 0.12 Other | | 0.9412 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 202089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202089 -235.725 -235.725 108.79496 6.117493 -110.86799 431.13539 -235.725 0 202100 -235.72884 -235.72884 20.684947 14.448149 35.527465 12.079227 -235.72884 0 202200 -235.72991 -235.72991 2.585879 26.352596 -16.603874 -1.9910843 -235.72991 0 202300 -235.72992 -235.72992 0.92195592 -0.40656393 1.4933756 1.6790561 -235.72992 0 202400 -235.72993 -235.72993 -0.19481176 -0.16886101 -0.56201898 0.14644471 -235.72993 0 202500 -235.72993 -235.72993 0.26252115 -0.075617535 0.76715811 0.096022872 -235.72993 0 202600 -235.72993 -235.72993 -0.0048898225 0.0023726097 -0.022049667 0.0050075895 -235.72993 0 202700 -235.72993 -235.72993 0.0015207313 0.0012779519 0.0021459707 0.0011382714 -235.72993 0 202800 -235.72993 -235.72993 1.1096591e-06 1.8888989e-06 2.6535573e-07 1.1747226e-06 -235.72993 0 202883 -235.72993 -235.72993 1.3790315e-08 -2.5686726e-07 1.5971033e-07 1.3852788e-07 -235.72993 0 Loop time of 16.7223 on 1 procs for 794 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 = -235.72500288 -235.729925645 -235.729925645 Force two-norm initial, final = 0.995969 7.31761e-10 Force max component initial, final = 0.938807 5.59525e-10 Final line search alpha, max atom move = 1 5.59525e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.718 | 14.718 | 14.718 | 0.0 | 88.01 Neigh | 0.80185 | 0.80185 | 0.80185 | 0.0 | 4.80 Comm | 0.36803 | 0.36803 | 0.36803 | 0.0 | 2.20 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.01 Other | | 0.8322 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 202883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202883 -235.60238 -235.60238 128.45293 -40.891452 -88.212788 514.46303 -235.60238 0 202900 -235.60799 -235.60799 -22.3494 -21.36059 -37.243944 -8.4436672 -235.60799 0 203000 -235.6091 -235.6091 -4.2510826 -7.1557675 -0.99832154 -4.5991586 -235.6091 0 203100 -235.60912 -235.60912 0.099646771 1.0883187 -0.62920559 -0.16017276 -235.60912 0 203200 -235.60912 -235.60912 0.26703659 0.43826166 0.20906472 0.1537834 -235.60912 0 203300 -235.60912 -235.60912 -0.1588097 -0.23719068 -0.12754751 -0.11169092 -235.60912 0 203400 -235.60912 -235.60912 -0.0349621 0.02231045 -0.10895823 -0.018238519 -235.60912 0 203500 -235.60912 -235.60912 -0.015370151 0.010829795 -0.065970252 0.0090300046 -235.60912 0 203600 -235.60912 -235.60912 -0.0025358378 0.0046245959 0.0042167118 -0.016448821 -235.60912 0 203700 -235.60912 -235.60912 -0.0010975576 -0.0010432861 0.00050977875 -0.0027591654 -235.60912 0 203800 -235.60912 -235.60912 -0.00020180966 -0.00065105153 -0.00015928463 0.00020490719 -235.60912 0 203900 -235.60912 -235.60912 -6.2729515e-05 -0.00011778462 -1.2672185e-05 -5.7731739e-05 -235.60912 0 204000 -235.60912 -235.60912 -2.9086435e-07 1.4381479e-08 -6.8202455e-07 -2.0494997e-07 -235.60912 0 204018 -235.60912 -235.60912 -1.4321107e-07 -5.7593917e-08 -1.6646392e-07 -2.0557539e-07 -235.60912 0 Loop time of 23.5487 on 1 procs for 1135 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 = -235.602381626 -235.609120304 -235.609120304 Force two-norm initial, final = 1.17177 6.44062e-10 Force max component initial, final = 1.12056 4.47676e-10 Final line search alpha, max atom move = 1 4.47676e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.13 | 21.13 | 21.13 | 0.0 | 89.73 Neigh | 0.72929 | 0.72929 | 0.72929 | 0.0 | 3.10 Comm | 0.62316 | 0.62316 | 0.62316 | 0.0 | 2.65 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.00 Modify | 0.0036161 | 0.0036161 | 0.0036161 | 0.0 | 0.02 Other | | 1.062 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 108 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 : 204018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204018 -235.47194 -235.47194 139.05122 -78.587833 -68.121133 563.86262 -235.47194 0 204100 -235.47967 -235.47967 -2.1286485 -1.1608103 3.2887678 -8.5139031 -235.47967 0 204200 -235.47976 -235.47976 -1.1523122 -1.7706249 -1.0349973 -0.65131447 -235.47976 0 204300 -235.47977 -235.47977 0.50845666 0.39881443 1.1508773 -0.024321798 -235.47977 0 204400 -235.47977 -235.47977 0.077374463 0.14425132 -0.14801825 0.23589032 -235.47977 0 204500 -235.47977 -235.47977 0.042529419 0.05708651 0.073470983 -0.0029692347 -235.47977 0 204600 -235.47977 -235.47977 0.023892603 0.0098789472 0.053119987 0.0086788732 -235.47977 0 204700 -235.47977 -235.47977 0.0055816929 0.0017624152 0.0030274495 0.011955214 -235.47977 0 204790 -235.47977 -235.47977 0.00027240118 0.00020677647 0.00013142289 0.00047900419 -235.47977 0 Loop time of 16.4218 on 1 procs for 772 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 = -235.471938864 -235.479766373 -235.479766373 Force two-norm initial, final = 1.28294 1.17653e-06 Force max component initial, final = 1.22856 1.04347e-06 Final line search alpha, max atom move = 1 1.04347e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.201 | 14.201 | 14.201 | 0.0 | 86.48 Neigh | 0.9726 | 0.9726 | 0.9726 | 0.0 | 5.92 Comm | 0.35022 | 0.35022 | 0.35022 | 0.0 | 2.13 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.01 Other | | 0.8951 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 129 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204790 -235.3414 -235.3414 142.31957 -104.05093 -50.361433 581.37106 -235.3414 0 204800 -235.34772 -235.34772 -52.948341 -79.591764 26.244913 -105.49817 -235.34772 0 204900 -235.34942 -235.34942 1.1832638 -2.7001301 2.1784552 4.0714664 -235.34942 0 205000 -235.34946 -235.34946 2.063778 1.8269643 2.3245067 2.039863 -235.34946 0 205100 -235.34947 -235.34947 -0.19926784 -0.1940629 -0.67400214 0.27026153 -235.34947 0 205200 -235.34947 -235.34947 0.05133279 -0.033189947 0.074680171 0.11250815 -235.34947 0 205300 -235.34947 -235.34947 0.010238681 0.032192787 0.0071981644 -0.0086749085 -235.34947 0 205400 -235.34947 -235.34947 0.044791893 -0.065218207 0.13515102 0.064442864 -235.34947 0 205500 -235.34947 -235.34947 0.066296006 0.068592277 0.082077259 0.048218483 -235.34947 0 205600 -235.34947 -235.34947 0.0090101432 0.0048268795 0.02086838 0.0013351697 -235.34947 0 205672 -235.34947 -235.34947 0.0030026488 0.0067640256 0.003892718 -0.0016487972 -235.34947 0 Loop time of 18.5776 on 1 procs for 882 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 = -235.34140478 -235.349465686 -235.349465686 Force two-norm initial, final = 1.32568 2.10067e-05 Force max component initial, final = 1.26718 1.4752e-05 Final line search alpha, max atom move = 1 1.4752e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.272 | 16.272 | 16.272 | 0.0 | 87.59 Neigh | 0.91859 | 0.91859 | 0.91859 | 0.0 | 4.94 Comm | 0.28175 | 0.28175 | 0.28175 | 0.0 | 1.52 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0025837 | 0.0025837 | 0.0025837 | 0.0 | 0.01 Other | | 1.102 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205672 -235.21687 -235.21687 138.19778 -117.32051 -36.057718 567.97157 -235.21687 0 205700 -235.22359 -235.22359 -11.707398 -43.85007 30.314848 -21.586974 -235.22359 0 205800 -235.22438 -235.22438 8.9606863 8.2920457 -0.43540927 19.025422 -235.22438 0 205900 -235.2244 -235.2244 -1.5230731 -0.79276443 -0.097479807 -3.6789751 -235.2244 0 206000 -235.2244 -235.2244 -0.21501439 0.35169255 -0.51880269 -0.47793303 -235.2244 0 206100 -235.2244 -235.2244 -0.068049758 -0.02074561 -0.081530149 -0.10187352 -235.2244 0 206200 -235.2244 -235.2244 -0.0020263082 0.06625354 -0.019538909 -0.052793556 -235.2244 0 206300 -235.2244 -235.2244 0.012151993 -0.028163363 0.13741094 -0.072791596 -235.2244 0 206400 -235.2244 -235.2244 -0.0019257531 0.008835249 -0.0087537982 -0.0058587101 -235.2244 0 206500 -235.2244 -235.2244 -0.0011899974 -0.0099896943 0.016716935 -0.010297233 -235.2244 0 206514 -235.2244 -235.2244 -0.0001192957 0.00074099346 -0.00064493855 -0.00045394202 -235.2244 0 Loop time of 18.0197 on 1 procs for 842 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 = -235.216870539 -235.224399792 -235.224399792 Force two-norm initial, final = 1.29913 6.50296e-06 Force max component initial, final = 1.23846 1.6167e-06 Final line search alpha, max atom move = 1 1.6167e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.44 | 15.44 | 15.44 | 0.0 | 85.69 Neigh | 1.0043 | 1.0043 | 1.0043 | 0.0 | 5.57 Comm | 0.3519 | 0.3519 | 0.3519 | 0.0 | 1.95 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.018889 | 0.018889 | 0.018889 | 0.0 | 0.10 Other | | 1.204 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206514 -235.10267 -235.10267 128.85195 -120.84462 -25.313948 532.71442 -235.10267 0 206600 -235.10906 -235.10906 11.068504 9.2299117 10.686976 13.288625 -235.10906 0 206700 -235.10915 -235.10915 0.25413697 0.24054093 0.63373545 -0.11186547 -235.10915 0 206800 -235.10915 -235.10915 -0.18552221 -0.12514351 -0.27165755 -0.15976557 -235.10915 0 206900 -235.10915 -235.10915 0.20592496 -0.20573514 0.29360941 0.52990062 -235.10915 0 207000 -235.10915 -235.10915 -0.053626788 0.1697405 -0.11037874 -0.22024212 -235.10915 0 207100 -235.10915 -235.10915 -0.010069005 0.0079176986 0.00030476923 -0.038429482 -235.10915 0 207200 -235.10915 -235.10915 0.0018636497 0.0026208382 0.0018356341 0.0011344769 -235.10915 0 207300 -235.10915 -235.10915 3.428532e-06 5.4581932e-05 8.2837857e-05 -0.00012713419 -235.10915 0 207400 -235.10915 -235.10915 -2.1184586e-09 -1.4100956e-07 -1.6751738e-07 3.0217157e-07 -235.10915 0 207427 -235.10915 -235.10915 2.5933678e-08 3.3365315e-08 2.54518e-08 1.8983919e-08 -235.10915 0 Loop time of 19.3407 on 1 procs for 913 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 = -235.102672909 -235.109153242 -235.109153242 Force two-norm initial, final = 1.22205 1.02258e-10 Force max component initial, final = 1.16205 7.28231e-11 Final line search alpha, max atom move = 1 7.28231e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.979 | 16.979 | 16.979 | 0.0 | 87.79 Neigh | 0.95725 | 0.95725 | 0.95725 | 0.0 | 4.95 Comm | 0.44626 | 0.44626 | 0.44626 | 0.0 | 2.31 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 0.01 Other | | 0.9554 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 129 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 : 207427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207427 -235.00174 -235.00174 115.49013 -115.38003 -17.276575 479.12699 -235.00174 0 207500 -235.0068 -235.0068 20.173509 -29.116574 9.5587776 80.078323 -235.0068 0 207600 -235.0069 -235.0069 0.65699826 0.6500981 0.59244661 0.72845007 -235.0069 0 207700 -235.00691 -235.00691 -0.69244747 -0.074735941 -0.046552317 -1.9560541 -235.00691 0 207800 -235.00691 -235.00691 -0.16174396 0.1339658 -0.37525104 -0.24394663 -235.00691 0 207900 -235.00691 -235.00691 0.15136325 0.16767886 0.17986865 0.10654224 -235.00691 0 208000 -235.00691 -235.00691 -0.0033047075 -0.068766301 0.045537027 0.013315151 -235.00691 0 208100 -235.00691 -235.00691 0.0065125085 0.011632357 0.0040238925 0.0038812754 -235.00691 0 208200 -235.00691 -235.00691 -0.0026174448 0.00077980971 -0.0075137132 -0.0011184309 -235.00691 0 208300 -235.00691 -235.00691 0.00025402681 0.00038588535 0.00016107237 0.0002151227 -235.00691 0 208400 -235.00691 -235.00691 -3.5930932e-06 -3.3311755e-06 -4.0613478e-06 -3.3867562e-06 -235.00691 0 208500 -235.00691 -235.00691 1.1846495e-08 1.22307e-07 -2.2007285e-07 1.3330534e-07 -235.00691 0 208600 -235.00691 -235.00691 3.4752834e-07 4.1916971e-07 3.6468249e-07 2.5873282e-07 -235.00691 0 208700 -235.00691 -235.00691 -6.3623168e-09 -9.5681512e-09 6.7859854e-09 -1.6304785e-08 -235.00691 0 208742 -235.00691 -235.00691 3.8942829e-10 -4.3752147e-10 1.5745072e-10 1.4483556e-09 -235.00691 0 Loop time of 27.0275 on 1 procs for 1315 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 = -235.001740763 -235.006906321 -235.006906321 Force two-norm initial, final = 1.1017 5.15704e-12 Force max component initial, final = 1.04555 3.16035e-12 Final line search alpha, max atom move = 1 3.16035e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.214 | 24.214 | 24.214 | 0.0 | 89.59 Neigh | 0.68144 | 0.68144 | 0.68144 | 0.0 | 2.52 Comm | 0.50992 | 0.50992 | 0.50992 | 0.0 | 1.89 Output | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.00 Modify | 0.020056 | 0.020056 | 0.020056 | 0.0 | 0.07 Other | | 1.601 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208742 -234.91591 -234.91591 99.115795 -104.45955 -11.549118 413.35605 -234.91591 0 208800 -234.91954 -234.91954 -13.279893 -23.022601 -8.0756807 -8.7413973 -234.91954 0 208900 -234.9197 -234.9197 1.0461169 0.33739459 2.5803845 0.22057144 -234.9197 0 209000 -234.91971 -234.91971 0.027655186 0.92295337 -0.68130666 -0.15868115 -234.91971 0 209100 -234.91971 -234.91971 -0.1169051 -0.051408519 -0.12623292 -0.17307387 -234.91971 0 209200 -234.91971 -234.91971 -0.024168977 -0.064305003 -0.020538609 0.01233668 -234.91971 0 209300 -234.91971 -234.91971 -0.0051318338 -0.0022795554 -0.0062096715 -0.0069062746 -234.91971 0 209400 -234.91971 -234.91971 -0.0018913546 -0.0016950403 -0.002553037 -0.0014259866 -234.91971 0 209500 -234.91971 -234.91971 -0.00055423261 -0.0014582395 0.00045699267 -0.00066145103 -234.91971 0 209600 -234.91971 -234.91971 -2.3892447e-07 -4.1479299e-07 -4.8303502e-07 1.810546e-07 -234.91971 0 209700 -234.91971 -234.91971 -4.1098388e-08 -5.5183179e-08 -5.6568402e-08 -1.1543583e-08 -234.91971 0 209791 -234.91971 -234.91971 1.1934061e-09 -5.1127079e-10 2.3335005e-09 1.7579887e-09 -234.91971 0 Loop time of 21.9395 on 1 procs for 1049 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 = -234.915911479 -234.919711792 -234.919711792 Force two-norm initial, final = 0.95259 7.20511e-12 Force max component initial, final = 0.902349 5.09524e-12 Final line search alpha, max atom move = 1 5.09524e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.235 | 19.235 | 19.235 | 0.0 | 87.67 Neigh | 0.93304 | 0.93304 | 0.93304 | 0.0 | 4.25 Comm | 0.54881 | 0.54881 | 0.54881 | 0.0 | 2.50 Output | 0.016822 | 0.016822 | 0.016822 | 0.0 | 0.08 Modify | 0.019343 | 0.019343 | 0.019343 | 0.0 | 0.09 Other | | 1.187 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 134 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 : 209791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209791 -234.84627 -234.84627 80.108301 -88.999954 -7.6616517 336.98651 -234.84627 0 209800 -234.84815 -234.84815 -172.54806 -204.29912 -121.01557 -192.32949 -234.84815 0 209900 -234.84879 -234.84879 0.54070638 8.9181243 -6.5600068 -0.73599835 -234.84879 0 210000 -234.84881 -234.84881 0.9430518 1.3501818 0.89109786 0.58787578 -234.84881 0 210100 -234.84881 -234.84881 0.19418933 -0.26342405 0.13653271 0.70945934 -234.84881 0 210200 -234.84881 -234.84881 0.012977666 0.0065628033 0.010588618 0.021781578 -234.84881 0 210300 -234.84881 -234.84881 -0.00096907896 0.007064943 -0.0012482459 -0.0087239339 -234.84881 0 210383 -234.84881 -234.84881 -2.1558178e-05 -3.1518697e-05 -2.7646796e-05 -5.5090417e-06 -234.84881 0 Loop time of 12.4212 on 1 procs for 592 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 = -234.846273957 -234.848806627 -234.848806627 Force two-norm initial, final = 0.778619 9.53286e-08 Force max component initial, final = 0.735865 6.88509e-08 Final line search alpha, max atom move = 1 6.88509e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 87.93 Neigh | 0.62775 | 0.62775 | 0.62775 | 0.0 | 5.05 Comm | 0.27113 | 0.27113 | 0.27113 | 0.0 | 2.18 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.01 Other | | 0.5989 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 85 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 : 210383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210383 -234.79346 -234.79346 60.965622 -69.28723 -4.4179015 256.602 -234.79346 0 210400 -234.7947 -234.7947 12.098383 22.014564 13.00801 1.2725764 -234.7947 0 210500 -234.79493 -234.79493 1.6688364 6.0847109 0.43825207 -1.5164536 -234.79493 0 210600 -234.79493 -234.79493 0.040433817 0.049575309 -0.29457177 0.36629791 -234.79493 0 210700 -234.79493 -234.79493 0.077953616 0.033930441 0.086895318 0.11303509 -234.79493 0 210800 -234.79493 -234.79493 0.0013282234 0.0074916107 0.072031468 -0.075538409 -234.79493 0 210846 -234.79493 -234.79493 7.5802926e-05 0.00020635781 -0.00017810802 0.00019915899 -234.79493 0 Loop time of 9.68642 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 = -234.793461248 -234.794934369 -234.794934369 Force two-norm initial, final = 0.593714 3.81456e-06 Force max component initial, final = 0.560478 7.74497e-07 Final line search alpha, max atom move = 1 7.74497e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6546 | 8.6546 | 8.6546 | 0.0 | 89.35 Neigh | 0.35984 | 0.35984 | 0.35984 | 0.0 | 3.71 Comm | 0.20115 | 0.20115 | 0.20115 | 0.0 | 2.08 Output | 0.016503 | 0.016503 | 0.016503 | 0.0 | 0.17 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.01 Other | | 0.4531 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210846 -234.75776 -234.75776 41.270178 -47.820552 -2.319808 173.9509 -234.75776 0 210900 -234.75842 -234.75842 1.9480015 -1.9242129 5.4540179 2.3141996 -234.75842 0 211000 -234.75845 -234.75845 -2.0202713 -2.0633871 -1.0129412 -2.9844855 -234.75845 0 211100 -234.75845 -234.75845 0.87817076 0.64339208 1.4388935 0.55222667 -234.75845 0 211200 -234.75845 -234.75845 0.20471891 0.18161419 0.23615975 0.19638278 -234.75845 0 211300 -234.75845 -234.75845 -0.23308026 -0.28091424 -0.14611061 -0.27221592 -234.75845 0 211400 -234.75845 -234.75845 0.15436097 0.27974184 -0.0095442713 0.19288533 -234.75845 0 211500 -234.75845 -234.75845 0.022984611 0.16992091 0.060971124 -0.1619382 -234.75845 0 211600 -234.75845 -234.75845 -0.00039609176 -0.0058181086 -0.00013174955 0.0047615829 -234.75845 0 211700 -234.75845 -234.75845 0.00078146341 -0.0010064989 0.00087239674 0.0024784924 -234.75845 0 211800 -234.75845 -234.75845 1.6293626e-05 2.1566057e-05 1.4569753e-05 1.274507e-05 -234.75845 0 211900 -234.75845 -234.75845 -1.9381241e-09 -1.6464943e-09 -8.5499197e-09 4.3820417e-09 -234.75845 0 211933 -234.75845 -234.75845 6.3572175e-10 -1.5623573e-10 8.3879839e-10 1.2246026e-09 -234.75845 0 Loop time of 22.1262 on 1 procs for 1087 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 = -234.757764618 -234.758449252 -234.758449252 Force two-norm initial, final = 0.402993 7.08247e-12 Force max component initial, final = 0.380025 2.6753e-12 Final line search alpha, max atom move = 1 2.6753e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.346 | 20.346 | 20.346 | 0.0 | 91.95 Neigh | 0.33924 | 0.33924 | 0.33924 | 0.0 | 1.53 Comm | 0.55295 | 0.55295 | 0.55295 | 0.0 | 2.50 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.00 Modify | 0.019325 | 0.019325 | 0.019325 | 0.0 | 0.09 Other | | 0.8681 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 57 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211933 -234.73934 -234.73934 21.106949 -24.80122 -1.2159244 89.337991 -234.73934 0 212000 -234.73953 -234.73953 -1.6090676 -1.2212825 -1.9101376 -1.6957828 -234.73953 0 212100 -234.73953 -234.73953 -0.23110665 -0.0066747894 -0.39087963 -0.29576552 -234.73953 0 212200 -234.73953 -234.73953 0.20897431 0.22598924 0.088153758 0.31277992 -234.73953 0 212300 -234.73953 -234.73953 -0.015831211 -0.0046226634 -0.031732138 -0.011138832 -234.73953 0 212400 -234.73953 -234.73953 0.00012787087 0.00036170971 -8.5227834e-05 0.00010713074 -234.73953 0 212500 -234.73953 -234.73953 9.3805241e-06 6.0999122e-06 5.8936795e-06 1.6147981e-05 -234.73953 0 212600 -234.73953 -234.73953 -2.9512854e-09 -1.7877593e-08 -5.4869355e-10 9.5724301e-09 -234.73953 0 212700 -234.73953 -234.73953 -5.7535374e-09 5.0296353e-09 3.3613182e-08 -5.590343e-08 -234.73953 0 212757 -234.73953 -234.73953 -1.0656076e-09 -3.425271e-09 -1.3561904e-09 1.5846386e-09 -234.73953 0 Loop time of 16.5403 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 = -234.739340847 -234.739533188 -234.739533188 Force two-norm initial, final = 0.207383 9.5476e-12 Force max component initial, final = 0.195201 7.48483e-12 Final line search alpha, max atom move = 1 7.48483e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.086 | 15.086 | 15.086 | 0.0 | 91.21 Neigh | 0.27793 | 0.27793 | 0.27793 | 0.0 | 1.68 Comm | 0.29592 | 0.29592 | 0.29592 | 0.0 | 1.79 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.01 Other | | 0.8781 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 212757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212757 -234.73824 -234.73824 1.4495701 -1.4849741 -0.019513227 5.8531977 -234.73824 0 212800 -234.73825 -234.73825 0.10798248 -0.13064768 0.25749924 0.19709588 -234.73825 0 212900 -234.73826 -234.73826 1.1275025 2.4197403 0.22851751 0.7342497 -234.73826 0 213000 -234.73826 -234.73826 0.071782745 -0.014787727 0.32370366 -0.0935677 -234.73826 0 213100 -234.73826 -234.73826 0.030762602 0.060039163 -0.017765383 0.050014027 -234.73826 0 213200 -234.73826 -234.73826 0.0015250526 0.00099372264 0.012701515 -0.0091200799 -234.73826 0 213300 -234.73826 -234.73826 -4.5110591e-07 6.9644027e-05 -4.805269e-05 -2.2944654e-05 -234.73826 0 213379 -234.73826 -234.73826 1.1280069e-06 -1.4288996e-06 4.0330175e-06 7.7990301e-07 -234.73826 0 Loop time of 12.3441 on 1 procs for 622 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 = -234.738242631 -234.738255807 -234.738255807 Force two-norm initial, final = 0.0175267 9.57464e-09 Force max component initial, final = 0.01279 8.81268e-09 Final line search alpha, max atom move = 1 8.81268e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.176 | 11.176 | 11.176 | 0.0 | 90.54 Neigh | 0.079928 | 0.079928 | 0.079928 | 0.0 | 0.65 Comm | 0.1879 | 0.1879 | 0.1879 | 0.0 | 1.52 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.01 Other | | 0.8986 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 213379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213379 -234.75449 -234.75449 -18.37918 20.73023 0.91055072 -76.778321 -234.75449 0 213400 -234.75462 -234.75462 1.4066475 0.233168 2.8344128 1.1523617 -234.75462 0 213500 -234.75464 -234.75464 0.26903008 0.33210835 0.34029042 0.13469148 -234.75464 0 213600 -234.75464 -234.75464 0.28977264 -0.077235239 0.44774709 0.49880607 -234.75464 0 213700 -234.75464 -234.75464 0.15582107 0.17914786 -0.085405321 0.37372068 -234.75464 0 213800 -234.75464 -234.75464 -0.0020144034 -0.082288408 -0.015114183 0.091359381 -234.75464 0 213900 -234.75464 -234.75464 -0.0044907891 -0.022865763 0.016562894 -0.0071694983 -234.75464 0 214000 -234.75464 -234.75464 -0.00018843119 -0.00014679349 0.00012519425 -0.00054369434 -234.75464 0 214100 -234.75464 -234.75464 -1.2386364e-07 -1.5157942e-06 6.2991073e-06 -5.154904e-06 -234.75464 0 214200 -234.75464 -234.75464 -2.1258193e-08 -9.0517602e-08 2.2247651e-08 4.4953718e-09 -234.75464 0 214300 -234.75464 -234.75464 -3.1942216e-09 -3.0375436e-09 -7.7762613e-09 1.2311399e-09 -234.75464 0 214309 -234.75464 -234.75464 -1.1210302e-09 -3.8900421e-09 -1.4256357e-10 6.6951507e-10 -234.75464 0 Loop time of 18.576 on 1 procs for 930 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 = -234.754494239 -234.754640635 -234.754640635 Force two-norm initial, final = 0.177906 9.10191e-12 Force max component initial, final = 0.167771 8.49956e-12 Final line search alpha, max atom move = 1 8.49956e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 91.66 Neigh | 0.24082 | 0.24082 | 0.24082 | 0.0 | 1.30 Comm | 0.47504 | 0.47504 | 0.47504 | 0.0 | 2.56 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.014683 | 0.014683 | 0.014683 | 0.0 | 0.08 Other | | 0.8177 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 214309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214309 -234.78803 -234.78803 -37.115984 42.40802 2.9788972 -156.73487 -234.78803 0 214400 -234.78861 -234.78861 -2.8767892 -5.1259817 -3.4063007 -0.098085271 -234.78861 0 214500 -234.78861 -234.78861 -0.69186526 -1.303863 -0.49733589 -0.27439694 -234.78861 0 214600 -234.78861 -234.78861 -0.769194 -0.58747556 -0.54436745 -1.175739 -234.78861 0 214700 -234.78861 -234.78861 0.096403391 0.17052908 0.088379585 0.030301512 -234.78861 0 214800 -234.78861 -234.78861 0.0020338166 0.0026037846 -0.0012080502 0.0047057154 -234.78861 0 214900 -234.78861 -234.78861 7.0050084e-06 9.7779742e-06 2.5478589e-05 -1.4241538e-05 -234.78861 0 214903 -234.78861 -234.78861 -8.5684541e-05 -1.7696333e-05 -0.00014306458 -9.629271e-05 -234.78861 0 Loop time of 12.0251 on 1 procs for 594 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 = -234.788033014 -234.788614014 -234.788614014 Force two-norm initial, final = 0.362789 3.8614e-07 Force max component initial, final = 0.342465 3.12564e-07 Final line search alpha, max atom move = 1 3.12564e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 87.63 Neigh | 0.47571 | 0.47571 | 0.47571 | 0.0 | 3.96 Comm | 0.27705 | 0.27705 | 0.27705 | 0.0 | 2.30 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.01 Other | | 0.7331 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214903 -234.83872 -234.83872 -55.617843 62.539262 4.3500137 -233.74281 -234.83872 0 215000 -234.83999 -234.83999 1.4021792 -1.1625732 20.958227 -15.589116 -234.83999 0 215100 -234.84001 -234.84001 0.55395186 0.34730776 0.78217566 0.53237215 -234.84001 0 215200 -234.84001 -234.84001 -0.043211457 -0.6588067 0.10884814 0.42032418 -234.84001 0 215300 -234.84001 -234.84001 -0.1429735 0.17549891 -0.37880658 -0.22561284 -234.84001 0 215400 -234.84001 -234.84001 -0.01222102 0.0044275343 -0.026383678 -0.014706917 -234.84001 0 215500 -234.84001 -234.84001 0.0043879426 0.028650026 -0.0037801786 -0.011706019 -234.84001 0 215600 -234.84001 -234.84001 -0.0046816887 0.0064875934 -0.0091887124 -0.011343947 -234.84001 0 215700 -234.84001 -234.84001 5.345356e-06 3.1370034e-05 3.148225e-05 -4.6816216e-05 -234.84001 0 215800 -234.84001 -234.84001 -4.8454397e-07 2.0981267e-07 -2.5606192e-08 -1.6378384e-06 -234.84001 0 215837 -234.84001 -234.84001 1.1186773e-09 -9.9555408e-09 7.6877953e-09 5.6237773e-09 -234.84001 0 Loop time of 18.6432 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.838716992 -234.840014671 -234.840014671 Force two-norm initial, final = 0.540528 3.71301e-11 Force max component initial, final = 0.510662 2.17444e-11 Final line search alpha, max atom move = 1 2.17444e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.362 | 16.362 | 16.362 | 0.0 | 87.76 Neigh | 0.64785 | 0.64785 | 0.64785 | 0.0 | 3.47 Comm | 0.56318 | 0.56318 | 0.56318 | 0.0 | 3.02 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.018704 | 0.018704 | 0.018704 | 0.0 | 0.10 Other | | 1.051 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 111 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 : 215837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215837 -234.90624 -234.90624 -73.327979 80.30473 7.015913 -307.30458 -234.90624 0 215900 -234.90842 -234.90842 -8.1446457 -14.149994 -5.2182921 -5.0656507 -234.90842 0 216000 -234.9085 -234.9085 1.6402642 5.9811432 2.5118663 -3.5722168 -234.9085 0 216100 -234.90851 -234.90851 -0.24563925 0.61098896 -0.11255758 -1.2353491 -234.90851 0 216200 -234.90851 -234.90851 0.94640767 0.49594209 1.2831315 1.0601494 -234.90851 0 216300 -234.90851 -234.90851 0.01241867 -0.0027321717 -0.012309335 0.052297517 -234.90851 0 216400 -234.90851 -234.90851 -0.021432143 -0.014583869 -0.029506859 -0.0202057 -234.90851 0 216500 -234.90851 -234.90851 0.0014347859 0.0025614277 0.0041102544 -0.0023673246 -234.90851 0 216551 -234.90851 -234.90851 0.00043940314 0.00041710297 0.00041680874 0.00048429771 -234.90851 0 Loop time of 14.6083 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.906241526 -234.90850742 -234.90850742 Force two-norm initial, final = 0.709521 2.21983e-06 Force max component initial, final = 0.671245 1.0579e-06 Final line search alpha, max atom move = 1 1.0579e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.739 | 12.739 | 12.739 | 0.0 | 87.21 Neigh | 0.78733 | 0.78733 | 0.78733 | 0.0 | 5.39 Comm | 0.42168 | 0.42168 | 0.42168 | 0.0 | 2.89 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.018088 | 0.018088 | 0.018088 | 0.0 | 0.12 Other | | 0.6415 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 127 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 : 216551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216551 -234.99 -234.99 -89.223584 95.159243 10.324112 -373.15411 -234.99 0 216600 -234.99329 -234.99329 -7.8717126 -22.468238 9.5795812 -10.726481 -234.99329 0 216700 -234.9934 -234.9934 -0.37254471 -1.8815404 -0.74276691 1.5066732 -234.9934 0 216800 -234.99341 -234.99341 0.16254757 0.33189818 0.020875456 0.13486906 -234.99341 0 216900 -234.99341 -234.99341 -0.022584236 -0.026456889 -0.074709226 0.033413408 -234.99341 0 217000 -234.99341 -234.99341 0.087593071 0.063874499 0.11777066 0.081134048 -234.99341 0 217100 -234.99341 -234.99341 -0.00039757342 -0.00026303782 -0.00033055774 -0.00059912471 -234.99341 0 217200 -234.99341 -234.99341 9.8905966e-08 -8.1039104e-07 -1.2336887e-06 2.3407976e-06 -234.99341 0 217300 -234.99341 -234.99341 2.457827e-08 -1.890589e-07 3.5558664e-07 -9.2792935e-08 -234.99341 0 217344 -234.99341 -234.99341 1.8580503e-09 1.266861e-09 4.9369404e-10 3.8135958e-09 -234.99341 0 Loop time of 16.0406 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.989996578 -234.993410762 -234.993410762 Force two-norm initial, final = 0.860474 1.64055e-11 Force max component initial, final = 0.814876 8.32843e-12 Final line search alpha, max atom move = 1 8.32843e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 88.27 Neigh | 0.71654 | 0.71654 | 0.71654 | 0.0 | 4.47 Comm | 0.37067 | 0.37067 | 0.37067 | 0.0 | 2.31 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.01 Other | | 0.7921 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 123 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 : 217344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217344 -235.08891 -235.08891 -104.30585 105.23359 14.729147 -432.88028 -235.08891 0 217400 -235.09339 -235.09339 -8.0147317 -14.193628 -1.9900109 -7.8605567 -235.09339 0 217500 -235.09358 -235.09358 0.20104074 -1.7427845 3.9065092 -1.5606024 -235.09358 0 217600 -235.09358 -235.09358 -0.90142229 -1.0061102 -1.7009087 0.0027520609 -235.09358 0 217700 -235.09358 -235.09358 0.13697885 -0.10180795 0.30531099 0.2074335 -235.09358 0 217800 -235.09358 -235.09358 0.0059636043 0.0048412735 0.0042039253 0.0088456142 -235.09358 0 217900 -235.09358 -235.09358 -0.0034300907 -0.0020473367 -0.014989162 0.0067462261 -235.09358 0 218000 -235.09358 -235.09358 0.0025179723 0.011389394 0.0018911226 -0.0057265999 -235.09358 0 218100 -235.09358 -235.09358 0.0018106394 0.0034429883 0.001772643 0.00021628707 -235.09358 0 218200 -235.09358 -235.09358 -0.0010554011 -0.0051582803 -0.00074956058 0.0027416375 -235.09358 0 218300 -235.09358 -235.09358 -0.00016186597 -0.00029370064 0.00040187082 -0.00059376809 -235.09358 0 218331 -235.09358 -235.09358 0.00025797982 -0.00017262549 0.00034144122 0.00060512372 -235.09358 0 Loop time of 19.5875 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.088911688 -235.09358461 -235.09358461 Force two-norm initial, final = 0.995627 2.8257e-06 Force max component initial, final = 0.945016 1.32114e-06 Final line search alpha, max atom move = 1 1.32114e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.452 | 17.452 | 17.452 | 0.0 | 89.10 Neigh | 0.63048 | 0.63048 | 0.63048 | 0.0 | 3.22 Comm | 0.43503 | 0.43503 | 0.43503 | 0.0 | 2.22 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.019003 | 0.019003 | 0.019003 | 0.0 | 0.10 Other | | 1.05 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 218331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218331 -235.20122 -235.20122 -116.02755 109.29749 21.723139 -479.10327 -235.20122 0 218400 -235.20702 -235.20702 -22.478666 -36.875564 -4.0050909 -26.555344 -235.20702 0 218500 -235.20709 -235.20709 0.15009656 0.74132333 -0.047191038 -0.24384261 -235.20709 0 218600 -235.2071 -235.2071 0.34691377 0.44882293 -0.31540323 0.90732159 -235.2071 0 218700 -235.2071 -235.2071 0.0083888879 -0.064148251 0.010186763 0.079128153 -235.2071 0 218800 -235.2071 -235.2071 -0.019369165 0.012652122 -0.034982615 -0.035777003 -235.2071 0 218900 -235.2071 -235.2071 -0.0015382985 -7.9084251e-05 -0.0017381253 -0.0027976858 -235.2071 0 219000 -235.2071 -235.2071 -0.000800796 -0.0018750898 -0.00081080934 0.00028351116 -235.2071 0 219100 -235.2071 -235.2071 -2.1571227e-05 -3.5870918e-05 -3.7776983e-05 8.9342197e-06 -235.2071 0 219200 -235.2071 -235.2071 -1.3867245e-07 -3.8843548e-08 -2.3493984e-07 -1.4223395e-07 -235.2071 0 219284 -235.2071 -235.2071 -3.1262381e-09 -2.5783942e-09 -6.0797007e-09 -7.2061943e-10 -235.2071 0 Loop time of 19.1084 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201218294 -235.207096585 -235.207096585 Force two-norm initial, final = 1.09908 2.06222e-11 Force max component initial, final = 1.04556 1.32638e-11 Final line search alpha, max atom move = 1 1.32638e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.907 | 16.907 | 16.907 | 0.0 | 88.48 Neigh | 0.81751 | 0.81751 | 0.81751 | 0.0 | 4.28 Comm | 0.34586 | 0.34586 | 0.34586 | 0.0 | 1.81 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0025048 | 0.0025048 | 0.0025048 | 0.0 | 0.01 Other | | 1.035 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 117 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 : 219284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219284 -235.3241 -235.3241 -124.11722 107.0261 31.003986 -510.38173 -235.3241 0 219300 -235.32991 -235.32991 4.1635839 23.799675 -3.4490223 -7.8599006 -235.32991 0 219400 -235.33092 -235.33092 -3.9812363 -1.5731073 -6.2911211 -4.0794803 -235.33092 0 219500 -235.33095 -235.33095 0.90248329 0.39593396 0.75115533 1.5603606 -235.33095 0 219600 -235.33096 -235.33096 0.062012721 0.012175697 0.25953245 -0.085669979 -235.33096 0 219700 -235.33096 -235.33096 0.053321339 0.028167404 0.046537869 0.085258742 -235.33096 0 219800 -235.33096 -235.33096 0.02419771 0.014511385 0.02688039 0.031201356 -235.33096 0 219900 -235.33096 -235.33096 -0.055064916 -0.034391313 -0.10730998 -0.023493457 -235.33096 0 220000 -235.33096 -235.33096 9.1993837e-05 0.00036822182 -0.0005022974 0.00041005709 -235.33096 0 220100 -235.33096 -235.33096 -0.00016023008 -0.0023825964 0.0010778829 0.00082402327 -235.33096 0 220200 -235.33096 -235.33096 -1.7286299e-06 3.2035848e-05 -3.3679347e-05 -3.542391e-06 -235.33096 0 220300 -235.33096 -235.33096 -2.2436216e-07 -6.2238891e-07 6.446141e-07 -6.9531168e-07 -235.33096 0 220400 -235.33096 -235.33096 -4.7653007e-09 -2.534227e-08 3.9687137e-09 7.077654e-09 -235.33096 0 220500 -235.33096 -235.33096 -2.7374306e-09 -8.6292843e-10 -5.9506334e-09 -1.39873e-09 -235.33096 0 220509 -235.33096 -235.33096 -5.6556285e-09 -4.8948763e-09 -1.399519e-08 1.9231813e-09 -235.33096 0 Loop time of 24.1283 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324096642 -235.330955725 -235.330955725 Force two-norm initial, final = 1.16768 3.27491e-11 Force max component initial, final = 1.1134 3.05203e-11 Final line search alpha, max atom move = 1 3.05203e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.503 | 21.503 | 21.503 | 0.0 | 89.12 Neigh | 0.73301 | 0.73301 | 0.73301 | 0.0 | 3.04 Comm | 0.61245 | 0.61245 | 0.61245 | 0.0 | 2.54 Output | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.00 Modify | 0.0029936 | 0.0029936 | 0.0029936 | 0.0 | 0.01 Other | | 1.277 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 220509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220509 -235.45337 -235.45337 -128.367 96.042181 42.694851 -523.83805 -235.45337 0 220600 -235.46066 -235.46066 3.7402217 1.0732678 -9.4792301 19.626627 -235.46066 0 220700 -235.46079 -235.46079 0.91408585 1.9943199 2.0155789 -1.2676412 -235.46079 0 220800 -235.4608 -235.4608 -0.40050752 -0.32546401 0.11052589 -0.98658444 -235.4608 0 220900 -235.4608 -235.4608 0.11429749 0.19142061 0.05442879 0.097043056 -235.4608 0 221000 -235.4608 -235.4608 0.042914529 -0.013899747 0.24975258 -0.10710924 -235.4608 0 221100 -235.4608 -235.4608 0.0014265945 0.0014447572 -0.0014152986 0.0042503248 -235.4608 0 221200 -235.4608 -235.4608 -0.0010053482 -0.0015668361 0.00073979055 -0.002188999 -235.4608 0 221274 -235.4608 -235.4608 -1.1333933e-05 6.2595342e-05 0.00020484625 -0.00030144339 -235.4608 0 Loop time of 15.5174 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45337357 -235.460796824 -235.460796824 Force two-norm initial, final = 1.19463 8.10706e-07 Force max component initial, final = 1.1423 6.57445e-07 Final line search alpha, max atom move = 1 6.57445e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.471 | 13.471 | 13.471 | 0.0 | 86.81 Neigh | 0.77925 | 0.77925 | 0.77925 | 0.0 | 5.02 Comm | 0.38455 | 0.38455 | 0.38455 | 0.0 | 2.48 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.018488 | 0.018488 | 0.018488 | 0.0 | 0.12 Other | | 0.8636 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 221274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221274 -235.58334 -235.58334 -126.65285 74.941716 58.479982 -513.38025 -235.58334 0 221300 -235.58976 -235.58976 53.143213 14.674919 134.0954 10.659323 -235.58976 0 221400 -235.59065 -235.59065 0.32829675 0.87422143 1.1556575 -1.0449887 -235.59065 0 221500 -235.59067 -235.59067 -0.076541066 -0.10019841 -0.088757999 -0.040666785 -235.59067 0 221600 -235.59067 -235.59067 0.018679424 0.070912885 0.088574939 -0.10344955 -235.59067 0 221700 -235.59067 -235.59067 0.0022682105 0.010025845 0.032341207 -0.035562421 -235.59067 0 221800 -235.59067 -235.59067 4.496058e-05 0.00020789634 0.00039415608 -0.00046717068 -235.59067 0 221818 -235.59067 -235.59067 2.5593366e-05 -0.00047957866 0.00088820305 -0.0003318443 -235.59067 0 Loop time of 11.2269 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.583338749 -235.590666021 -235.590666021 Force two-norm initial, final = 1.16789 2.33497e-06 Force max component initial, final = 1.11905 1.93537e-06 Final line search alpha, max atom move = 1 1.93537e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3915 | 9.3915 | 9.3915 | 0.0 | 83.65 Neigh | 0.80002 | 0.80002 | 0.80002 | 0.0 | 7.13 Comm | 0.28146 | 0.28146 | 0.28146 | 0.0 | 2.51 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.01 Other | | 0.7522 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 113 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 : 221818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221818 -235.70668 -235.70668 -118.93229 42.935504 76.71452 -476.4469 -235.70668 0 221900 -235.71271 -235.71271 17.912988 14.932107 11.402666 27.404193 -235.71271 0 222000 -235.71308 -235.71308 -5.4009739 -10.341214 -6.9194428 1.0577353 -235.71308 0 222100 -235.71313 -235.71313 -0.16955884 -0.27390202 -0.30916173 0.074387219 -235.71313 0 222200 -235.71313 -235.71313 -0.34964919 -0.34664936 -0.20110135 -0.50119685 -235.71313 0 222300 -235.71313 -235.71313 -0.38594527 -0.071748138 -0.51874824 -0.56733944 -235.71313 0 222400 -235.71313 -235.71313 -0.16251205 -0.13246491 -0.17595282 -0.17911841 -235.71313 0 222500 -235.71313 -235.71313 -0.060329115 0.0031408015 -0.075794509 -0.10833364 -235.71313 0 222600 -235.71313 -235.71313 0.0085040136 0.011072817 0.0076249143 0.0068143094 -235.71313 0 222700 -235.71313 -235.71313 0.0027583833 0.0034592609 0.0034329056 0.0013829833 -235.71313 0 222800 -235.71313 -235.71313 1.5028027e-05 -1.9781429e-06 1.0477988e-05 3.6584236e-05 -235.71313 0 222893 -235.71313 -235.71313 -4.1177538e-06 -3.1979005e-06 -2.5748012e-06 -6.5805595e-06 -235.71313 0 Loop time of 22.6946 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.706684952 -235.71313483 -235.71313483 Force two-norm initial, final = 1.08401 1.75037e-08 Force max component initial, final = 1.03815 1.43415e-08 Final line search alpha, max atom move = 1 1.43415e-08 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.948 | 18.948 | 18.948 | 0.0 | 83.49 Neigh | 2.0302 | 2.0302 | 2.0302 | 0.0 | 8.95 Comm | 0.51216 | 0.51216 | 0.51216 | 0.0 | 2.26 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.0028434 | 0.0028434 | 0.0028434 | 0.0 | 0.01 Other | | 1.201 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 296 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222893 -235.81502 -235.81502 -103.69023 0.94834774 98.359033 -410.37807 -235.81502 0 222900 -235.81823 -235.81823 22.250636 12.541585 29.706983 24.503341 -235.81823 0 223000 -235.81983 -235.81983 2.5382576 -6.6105791 13.95775 0.26760156 -235.81983 0 223100 -235.81991 -235.81991 0.45113266 0.44939404 0.19744368 0.70656026 -235.81991 0 223200 -235.81991 -235.81991 0.67164082 0.86835576 0.042379024 1.1041877 -235.81991 0 223300 -235.81991 -235.81991 -0.0011070428 0.0023090419 -0.029473763 0.023843592 -235.81991 0 223400 -235.81991 -235.81991 -0.055251354 -0.066442125 -0.090480678 -0.0088312596 -235.81991 0 223500 -235.81991 -235.81991 0.00039278926 0.0023999229 -0.0023597592 0.0011382041 -235.81991 0 223600 -235.81991 -235.81991 0.00018924216 -0.00043676689 0.00051676951 0.00048772384 -235.81991 0 223700 -235.81991 -235.81991 -1.1117734e-09 1.9067977e-08 -3.1772063e-08 9.3687654e-09 -235.81991 0 223783 -235.81991 -235.81991 2.424011e-09 9.0699251e-10 3.8685018e-09 2.4965387e-09 -235.81991 0 Loop time of 18.164 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815022455 -235.819910407 -235.819910407 Force two-norm initial, final = 0.94394 1.40492e-11 Force max component initial, final = 0.893891 8.42317e-12 Final line search alpha, max atom move = 1 8.42317e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 85.33 Neigh | 0.95133 | 0.95133 | 0.95133 | 0.0 | 5.24 Comm | 0.48296 | 0.48296 | 0.48296 | 0.0 | 2.66 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0024617 | 0.0024617 | 0.0024617 | 0.0 | 0.01 Other | | 1.227 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 147 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 : 223783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223783 -235.90018 -235.90018 -80.89603 -46.551998 121.10517 -317.24126 -235.90018 0 223800 -235.90276 -235.90276 -7.8617961 -20.856783 -4.9192427 2.1906372 -235.90276 0 223900 -235.90313 -235.90313 1.4822212 -3.1416285 9.3788253 -1.7905333 -235.90313 0 224000 -235.90317 -235.90317 0.63508099 1.3597914 -0.33105478 0.8765064 -235.90317 0 224100 -235.90317 -235.90317 -0.23553664 -0.27615188 -0.69033147 0.25987341 -235.90317 0 224200 -235.90317 -235.90317 -0.19322999 0.037822221 -0.4238375 -0.19367468 -235.90317 0 224300 -235.90317 -235.90317 0.0059058327 -0.00024577933 0.01244094 0.005522337 -235.90317 0 224400 -235.90317 -235.90317 0.0011456625 0.0030830821 -0.0010240233 0.0013779286 -235.90317 0 224500 -235.90317 -235.90317 7.5468537e-05 8.0799668e-05 0.00022812603 -8.252009e-05 -235.90317 0 224600 -235.90317 -235.90317 1.485487e-06 3.7792022e-07 1.3650673e-06 2.7134736e-06 -235.90317 0 224700 -235.90317 -235.90317 -4.8894066e-09 -5.7350421e-09 -3.7353228e-09 -5.1978548e-09 -235.90317 0 224706 -235.90317 -235.90317 -2.4956225e-08 -4.6357314e-08 2.4072008e-08 -5.258337e-08 -235.90317 0 Loop time of 18.7821 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.900177294 -235.90316928 -235.90316928 Force two-norm initial, final = 0.765073 1.61957e-10 Force max component initial, final = 0.690826 1.14524e-10 Final line search alpha, max atom move = 1 1.14524e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.13 | 16.13 | 16.13 | 0.0 | 85.88 Neigh | 1.0266 | 1.0266 | 1.0266 | 0.0 | 5.47 Comm | 0.43656 | 0.43656 | 0.43656 | 0.0 | 2.32 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.018604 | 0.018604 | 0.018604 | 0.0 | 0.10 Other | | 1.17 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 155 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 : 224706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224706 -235.95599 -235.95599 -53.32406 -96.684686 142.25757 -205.54507 -235.95599 0 224800 -235.9573 -235.9573 -18.373262 -21.302151 -15.630849 -18.186787 -235.9573 0 224900 -235.95732 -235.95732 -0.17320977 -0.46214461 -0.97366297 0.91617827 -235.95732 0 225000 -235.95732 -235.95732 -0.092331296 -0.25637956 -0.8118346 0.79122027 -235.95732 0 225100 -235.95732 -235.95732 0.045485643 0.20035274 0.02006271 -0.083958525 -235.95732 0 225200 -235.95732 -235.95732 0.10042894 0.099542447 -0.18379127 0.38553564 -235.95732 0 225300 -235.95732 -235.95732 0.016239912 0.12794683 0.047512737 -0.12673983 -235.95732 0 225400 -235.95732 -235.95732 -0.0035570436 -0.012240119 -0.027227038 0.028796026 -235.95732 0 225500 -235.95732 -235.95732 -0.010717057 -0.02544586 -0.016807837 0.010102525 -235.95732 0 225540 -235.95732 -235.95732 -5.0226591e-05 -0.00017942615 -7.6985431e-05 0.00010573181 -235.95732 0 Loop time of 16.7449 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.955994929 -235.957317809 -235.957317809 Force two-norm initial, final = 0.593932 1.42674e-06 Force max component initial, final = 0.447502 3.90638e-07 Final line search alpha, max atom move = 1 3.90638e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.879 | 14.879 | 14.879 | 0.0 | 88.86 Neigh | 0.62711 | 0.62711 | 0.62711 | 0.0 | 3.75 Comm | 0.27426 | 0.27426 | 0.27426 | 0.0 | 1.64 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.01 Other | | 0.9616 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225540 -235.98023 -235.98023 -23.17536 -141.00984 159.06733 -87.583567 -235.98023 0 225600 -235.98056 -235.98056 1.8518573 5.5595109 -3.665149 3.6612101 -235.98056 0 225700 -235.98057 -235.98057 0.75115986 0.69848065 0.70886642 0.8461325 -235.98057 0 225800 -235.98057 -235.98057 0.09340682 -0.28169569 -0.083865028 0.64578118 -235.98057 0 225900 -235.98057 -235.98057 0.85287726 1.797401 0.17943066 0.58180014 -235.98057 0 226000 -235.98057 -235.98057 -0.0033567394 0.018940223 -0.17594929 0.14693885 -235.98057 0 226100 -235.98057 -235.98057 0.036301704 -0.022525599 -0.079088424 0.21051914 -235.98057 0 226200 -235.98057 -235.98057 0.00049774591 -0.067418179 0.0078194564 0.06109196 -235.98057 0 226300 -235.98057 -235.98057 -0.0076092322 -0.0070298407 -0.0091145258 -0.0066833302 -235.98057 0 226400 -235.98057 -235.98057 -7.066943e-07 -2.7777266e-07 1.7510958e-06 -3.593406e-06 -235.98057 0 226500 -235.98057 -235.98057 -7.8679515e-09 -1.0241921e-07 7.8762115e-08 5.3243271e-11 -235.98057 0 226600 -235.98057 -235.98057 -7.3846665e-09 -1.5278668e-08 -6.8411392e-09 -3.419246e-11 -235.98057 0 226624 -235.98057 -235.98057 -7.4548158e-09 -7.2348196e-09 -5.5687332e-09 -9.5608946e-09 -235.98057 0 Loop time of 21.1344 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.980225374 -235.980567155 -235.980567155 Force two-norm initial, final = 0.502975 2.88968e-11 Force max component initial, final = 0.346268 2.08137e-11 Final line search alpha, max atom move = 1 2.08137e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 91.21 Neigh | 0.30648 | 0.30648 | 0.30648 | 0.0 | 1.45 Comm | 0.37311 | 0.37311 | 0.37311 | 0.0 | 1.77 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.00 Modify | 0.019283 | 0.019283 | 0.019283 | 0.0 | 0.09 Other | | 1.158 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226624 -235.97526 -235.97526 4.7258348 -174.91974 168.6738 20.423451 -235.97526 0 226700 -235.97541 -235.97541 -0.17833932 -0.053784183 -0.24365412 -0.23757965 -235.97541 0 226800 -235.97541 -235.97541 0.28177751 0.1691422 1.1134782 -0.4372879 -235.97541 0 226900 -235.97541 -235.97541 -0.10901522 -0.14815241 -0.031987236 -0.14690601 -235.97541 0 227000 -235.97541 -235.97541 -0.02487763 -0.02017523 -0.015967397 -0.038490263 -235.97541 0 227100 -235.97541 -235.97541 0.019116519 0.0350927 -0.0007760976 0.023032953 -235.97541 0 227200 -235.97541 -235.97541 0.0070930836 0.0034875061 0.011168283 0.0066234613 -235.97541 0 227300 -235.97541 -235.97541 -0.0010982445 0.00085990505 -0.0019730053 -0.0021816331 -235.97541 0 227359 -235.97541 -235.97541 0.00022282884 -0.00071157761 -0.00072883146 0.0021088956 -235.97541 0 Loop time of 14.3598 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.975257923 -235.975408425 -235.975408425 Force two-norm initial, final = 0.53115 6.59967e-06 Force max component initial, final = 0.380755 4.59046e-06 Final line search alpha, max atom move = 1 4.59046e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 91.09 Neigh | 0.13374 | 0.13374 | 0.13374 | 0.0 | 0.93 Comm | 0.25528 | 0.25528 | 0.25528 | 0.0 | 1.78 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.018378 | 0.018378 | 0.018378 | 0.0 | 0.13 Other | | 0.8717 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227359 -235.9393 -235.9393 36.12388 1.3218892 -31.570373 138.62012 -235.9393 0 227400 -235.93983 -235.93983 5.2069508 19.251517 17.097549 -20.728214 -235.93983 0 227500 -235.93986 -235.93986 0.3994983 1.2574478 0.81052025 -0.86947309 -235.93986 0 227600 -235.93986 -235.93986 0.49469528 0.99942918 -0.053685418 0.53834208 -235.93986 0 227700 -235.93986 -235.93986 0.064205003 -0.22331086 0.26859038 0.14733549 -235.93986 0 227800 -235.93986 -235.93986 0.047227793 0.0053153855 0.001589031 0.13477896 -235.93986 0 227900 -235.93986 -235.93986 0.0052494032 0.0047163674 -0.00051847373 0.011550316 -235.93986 0 227917 -235.93986 -235.93986 -0.0082145627 -0.0080828659 0.0038543051 -0.020415127 -235.93986 0 Loop time of 11.2229 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.93930354 -235.939856816 -235.939856816 Force two-norm initial, final = 0.318322 5.64223e-05 Force max component initial, final = 0.301743 4.44357e-05 Final line search alpha, max atom move = 1 4.44357e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8449 | 9.8449 | 9.8449 | 0.0 | 87.72 Neigh | 0.46151 | 0.46151 | 0.46151 | 0.0 | 4.11 Comm | 0.29874 | 0.29874 | 0.29874 | 0.0 | 2.66 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.01 Other | | 0.6161 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 227917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227917 -235.90466 -235.90466 34.947666 -189.34172 156.58629 137.59843 -235.90466 0 228000 -235.9053 -235.9053 -4.4631226 -6.0796085 -5.341939 -1.9678203 -235.9053 0 228100 -235.90532 -235.90532 0.19081884 0.62815509 -1.2542772 1.1985787 -235.90532 0 228200 -235.90532 -235.90532 0.40756687 0.41856584 0.88228236 -0.078147576 -235.90532 0 228300 -235.90532 -235.90532 0.035297214 -0.025756515 0.14972492 -0.018076758 -235.90532 0 228400 -235.90532 -235.90532 0.0054279768 0.051471724 -0.097443822 0.062256028 -235.90532 0 228500 -235.90532 -235.90532 -0.017570877 -0.022076278 -0.016578441 -0.014057912 -235.90532 0 228588 -235.90532 -235.90532 -5.5667961e-05 0.00043171672 -0.00049163389 -0.00010708671 -235.90532 0 Loop time of 13.362 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.904657406 -235.905318479 -235.905318479 Force two-norm initial, final = 0.617521 3.11579e-06 Force max component initial, final = 0.412188 1.07006e-06 Final line search alpha, max atom move = 1 1.07006e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 88.49 Neigh | 0.49021 | 0.49021 | 0.49021 | 0.0 | 3.67 Comm | 0.27101 | 0.27101 | 0.27101 | 0.0 | 2.03 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 0.01 Other | | 0.775 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228588 -235.8564 -235.8564 49.033066 -192.82 148.65235 191.26684 -235.8564 0 228600 -235.8573 -235.8573 -1.6930408 2.4561838 -11.210563 3.6752571 -235.8573 0 228700 -235.85751 -235.85751 -1.489236 -4.0238854 -0.58084133 0.13701879 -235.85751 0 228800 -235.85752 -235.85752 -0.11857787 -0.16848299 -0.44405902 0.25680841 -235.85752 0 228900 -235.85752 -235.85752 -0.28475292 -0.44921599 0.1050824 -0.51012519 -235.85752 0 229000 -235.85752 -235.85752 -0.059145385 -0.05875245 -0.13291754 0.014233829 -235.85752 0 229100 -235.85752 -235.85752 -0.12976991 -0.10459028 -0.17290717 -0.11181229 -235.85752 0 229200 -235.85752 -235.85752 0.00076383639 0.00057988746 0.00015523745 0.0015563842 -235.85752 0 229300 -235.85752 -235.85752 -2.0568961e-07 -6.7799774e-07 -5.8635359e-07 6.4728249e-07 -235.85752 0 229400 -235.85752 -235.85752 -1.2760574e-08 2.7630439e-08 -7.6641188e-08 1.0729027e-08 -235.85752 0 229424 -235.85752 -235.85752 2.0973879e-09 1.7967088e-09 4.9301165e-09 -4.3466173e-10 -235.85752 0 Loop time of 17.0743 on 1 procs for 836 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 = -235.856398778 -235.857519458 -235.857519458 Force two-norm initial, final = 0.681741 2.00863e-11 Force max component initial, final = 0.4198 1.07324e-11 Final line search alpha, max atom move = 1 1.07324e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.056 | 15.056 | 15.056 | 0.0 | 88.18 Neigh | 0.73665 | 0.73665 | 0.73665 | 0.0 | 4.31 Comm | 0.3878 | 0.3878 | 0.3878 | 0.0 | 2.27 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 0.01 Other | | 0.8913 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229424 -235.8029 -235.8029 54.305229 -183.54573 133.42194 213.03948 -235.8029 0 229500 -235.80422 -235.80422 0.095167806 0.94491407 -0.12562744 -0.53378322 -235.80422 0 229600 -235.80423 -235.80423 0.15377377 0.214491 0.036084833 0.21074548 -235.80423 0 229700 -235.80423 -235.80423 0.016874858 3.0544561e-06 0.070900481 -0.020278961 -235.80423 0 229792 -235.80423 -235.80423 0.00048929188 0.0010003451 -0.00024630664 0.00071383723 -235.80423 0 Loop time of 7.70945 on 1 procs for 368 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 = -235.802902331 -235.804232193 -235.804232193 Force two-norm initial, final = 0.687163 1.05671e-05 Force max component initial, final = 0.463877 2.17912e-06 Final line search alpha, max atom move = 1 2.17912e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8081 | 6.8081 | 6.8081 | 0.0 | 88.31 Neigh | 0.3058 | 0.3058 | 0.3058 | 0.0 | 3.97 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 1.73 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.01 Other | | 0.4606 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 229792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229792 -235.75093 -235.75093 53.967403 -162.07443 113.69755 210.27909 -235.75093 0 229800 -235.75181 -235.75181 -33.100666 24.914156 -115.68434 -8.5318149 -235.75181 0 229900 -235.75217 -235.75217 -1.9261532 -3.5192719 -0.15963502 -2.0995528 -235.75217 0 230000 -235.75217 -235.75217 0.21100364 0.69529737 -0.31626017 0.25397373 -235.75217 0 230100 -235.75218 -235.75218 -0.035502072 -0.3424423 -0.37682129 0.61275738 -235.75218 0 230200 -235.75218 -235.75218 0.38808336 0.54410423 0.331218 0.28892785 -235.75218 0 230300 -235.75218 -235.75218 -0.0029598408 0.01231131 0.041547643 -0.062738475 -235.75218 0 230400 -235.75218 -235.75218 -0.062568617 -0.11584242 -0.073487576 0.0016241433 -235.75218 0 230500 -235.75218 -235.75218 -0.00073712486 -0.0073606075 -0.00070753068 0.0058567636 -235.75218 0 230599 -235.75218 -235.75218 0.00022464855 0.0015021318 -0.0019480216 0.0011198354 -235.75218 0 Loop time of 16.3591 on 1 procs for 807 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 = -235.750928658 -235.752175521 -235.752175521 Force two-norm initial, final = 0.638664 5.91066e-06 Force max component initial, final = 0.457929 4.24214e-06 Final line search alpha, max atom move = 1 4.24214e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 89.24 Neigh | 0.40644 | 0.40644 | 0.40644 | 0.0 | 2.48 Comm | 0.41405 | 0.41405 | 0.41405 | 0.0 | 2.53 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.034672 | 0.034672 | 0.034672 | 0.0 | 0.21 Other | | 0.9054 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230599 -235.70567 -235.70567 47.435527 -133.02817 91.070842 184.26391 -235.70567 0 230600 -235.70576 -235.70576 -40.949194 -56.108237 -13.530038 -53.209307 -235.70576 0 230700 -235.70661 -235.70661 1.0676394 0.77481663 1.3966549 1.0314466 -235.70661 0 230800 -235.70661 -235.70661 0.045155478 -0.042820555 0.031576853 0.14671014 -235.70661 0 230900 -235.70661 -235.70661 -0.055709506 0.1274104 -0.15418326 -0.14035566 -235.70661 0 231000 -235.70661 -235.70661 -0.0023451104 -0.0027636703 -0.00024963084 -0.0040220299 -235.70661 0 231100 -235.70661 -235.70661 0.001428975 0.00051358454 0.00044731304 0.0033260275 -235.70661 0 231200 -235.70661 -235.70661 8.0740453e-06 1.7044855e-06 3.2518997e-06 1.9265751e-05 -235.70661 0 231300 -235.70661 -235.70661 4.3025002e-07 4.2053364e-07 3.3514909e-07 5.3506734e-07 -235.70661 0 231388 -235.70661 -235.70661 1.044613e-08 6.3716011e-09 1.0128245e-08 1.4838543e-08 -235.70661 0 Loop time of 15.9361 on 1 procs for 789 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 = -235.70566663 -235.70661208 -235.70661208 Force two-norm initial, final = 0.542019 6.81857e-11 Force max component initial, final = 0.401329 3.23162e-11 Final line search alpha, max atom move = 1 3.23162e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.452 | 14.452 | 14.452 | 0.0 | 90.69 Neigh | 0.35181 | 0.35181 | 0.35181 | 0.0 | 2.21 Comm | 0.33677 | 0.33677 | 0.33677 | 0.0 | 2.11 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0020382 | 0.0020382 | 0.0020382 | 0.0 | 0.01 Other | | 0.7929 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231388 -235.67079 -235.67079 36.431747 -99.366024 66.025897 142.63537 -235.67079 0 231400 -235.67123 -235.67123 9.5893533 7.8603268 13.354079 7.5536541 -235.67123 0 231500 -235.67134 -235.67134 3.5652563 -8.2728291 4.0483047 14.920293 -235.67134 0 231600 -235.67135 -235.67135 1.2769032 0.86735249 0.54531332 2.4180439 -235.67135 0 231700 -235.67135 -235.67135 -0.13780087 -0.64659311 -0.32624349 0.559434 -235.67135 0 231800 -235.67135 -235.67135 0.13752982 0.25096297 -0.0011768785 0.16280338 -235.67135 0 231900 -235.67135 -235.67135 6.0348829e-05 -0.0020591024 -0.00088368343 0.0031238323 -235.67135 0 231982 -235.67135 -235.67135 -1.1772319e-05 3.8317238e-06 -2.9956596e-05 -9.1920839e-06 -235.67135 0 Loop time of 12.7207 on 1 procs for 594 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 = -235.670787333 -235.671352254 -235.671352254 Force two-norm initial, final = 0.411966 9.94955e-08 Force max component initial, final = 0.3107 6.52546e-08 Final line search alpha, max atom move = 1 6.52546e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 85.42 Neigh | 0.93014 | 0.93014 | 0.93014 | 0.0 | 7.31 Comm | 0.2968 | 0.2968 | 0.2968 | 0.0 | 2.33 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.17 Other | | 0.606 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 134 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 : 231982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231982 -235.64866 -235.64866 22.845963 -62.177799 40.511626 90.204063 -235.64866 0 232000 -235.64886 -235.64886 -28.856854 -25.202816 -39.952209 -21.415538 -235.64886 0 232100 -235.64889 -235.64889 -0.036547026 -0.083228538 0.30392216 -0.3303347 -235.64889 0 232200 -235.64889 -235.64889 0.11253886 0.084400984 -0.028766545 0.28198215 -235.64889 0 232300 -235.64889 -235.64889 0.20113205 0.26264778 0.37031602 -0.029567644 -235.64889 0 232400 -235.64889 -235.64889 0.048583737 0.068491786 0.028001706 0.049257718 -235.64889 0 232500 -235.64889 -235.64889 0.0090254103 0.044768752 -0.0098418267 -0.0078506942 -235.64889 0 232600 -235.64889 -235.64889 0.0086409688 0.040986296 -0.013320631 -0.0017427592 -235.64889 0 232700 -235.64889 -235.64889 0.00023554406 0.00070775664 0.00056927 -0.00057039446 -235.64889 0 232800 -235.64889 -235.64889 2.8791319e-09 -5.2025854e-07 -5.1068251e-08 5.7996419e-07 -235.64889 0 232900 -235.64889 -235.64889 -2.5445624e-08 -7.7430002e-08 1.2053032e-08 -1.0959901e-08 -235.64889 0 233000 -235.64889 -235.64889 -1.7572067e-09 -6.0193492e-09 8.4541353e-10 -9.7684349e-11 -235.64889 0 233021 -235.64889 -235.64889 7.293116e-10 6.7061328e-09 2.7248626e-09 -7.2430606e-09 -235.64889 0 Loop time of 20.7876 on 1 procs for 1039 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 = -235.64866058 -235.648892364 -235.648892364 Force two-norm initial, final = 0.258982 2.38873e-11 Force max component initial, final = 0.196508 1.57784e-11 Final line search alpha, max atom move = 1 1.57784e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.863 | 18.863 | 18.863 | 0.0 | 90.74 Neigh | 0.19099 | 0.19099 | 0.19099 | 0.0 | 0.92 Comm | 0.5429 | 0.5429 | 0.5429 | 0.0 | 2.61 Output | 0.01686 | 0.01686 | 0.01686 | 0.0 | 0.08 Modify | 0.019131 | 0.019131 | 0.019131 | 0.0 | 0.09 Other | | 1.155 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 233021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233021 -235.64063 -235.64063 7.8714472 -22.946923 14.200854 32.360411 -235.64063 0 233100 -235.64067 -235.64067 -0.93190513 -0.36090528 -1.4344837 -1.0003264 -235.64067 0 233200 -235.64067 -235.64067 -0.071426389 -0.79195153 -0.21251472 0.79018709 -235.64067 0 233300 -235.64067 -235.64067 -0.32927203 -0.18191363 -0.43173233 -0.37417015 -235.64067 0 233400 -235.64067 -235.64067 0.0088356924 0.019609353 0.011680991 -0.0047832671 -235.64067 0 233500 -235.64067 -235.64067 0.0031828311 0.0045833074 0.0023731493 0.0025920367 -235.64067 0 233600 -235.64067 -235.64067 5.3407548e-05 0.00010177848 -5.6934832e-06 6.4137651e-05 -235.64067 0 233700 -235.64067 -235.64067 6.5446631e-07 6.2961291e-07 2.4256141e-07 1.0912246e-06 -235.64067 0 233705 -235.64067 -235.64067 -1.0204867e-07 -2.8058347e-07 -7.2642681e-07 7.0086428e-07 -235.64067 0 Loop time of 13.5471 on 1 procs for 684 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 = -235.6406319 -235.640668855 -235.640668855 Force two-norm initial, final = 0.0938162 2.29811e-09 Force max component initial, final = 0.070501 1.58261e-09 Final line search alpha, max atom move = 1 1.58261e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 90.82 Neigh | 0.083786 | 0.083786 | 0.083786 | 0.0 | 0.62 Comm | 0.30797 | 0.30797 | 0.30797 | 0.0 | 2.27 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.13 Other | | 0.8333 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233705 -235.64715 -235.64715 -6.4769724 17.512893 -10.929189 -26.014622 -235.64715 0 233800 -235.64718 -235.64718 0.14054017 0.29417894 -0.35635719 0.48379875 -235.64718 0 233900 -235.64718 -235.64718 0.1327467 0.43030358 0.038235111 -0.070298593 -235.64718 0 234000 -235.64718 -235.64718 0.057199288 0.43208611 -0.025694001 -0.23479424 -235.64718 0 234100 -235.64718 -235.64718 0.0010576487 0.0096370626 -0.0030903568 -0.0033737599 -235.64718 0 234200 -235.64718 -235.64718 0.00081497945 0.0029583267 -0.01686153 0.016348142 -235.64718 0 234240 -235.64718 -235.64718 -0.0087156643 -0.01087615 -0.012323381 -0.0029474617 -235.64718 0 Loop time of 10.5922 on 1 procs for 535 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 = -235.64715365 -235.647179521 -235.647179521 Force two-norm initial, final = 0.0740893 3.65932e-05 Force max component initial, final = 0.0566772 2.68484e-05 Final line search alpha, max atom move = 1 2.68484e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6913 | 9.6913 | 9.6913 | 0.0 | 91.49 Neigh | 0.043276 | 0.043276 | 0.043276 | 0.0 | 0.41 Comm | 0.25832 | 0.25832 | 0.25832 | 0.0 | 2.44 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.01 Other | | 0.5977 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234240 -235.66783 -235.66783 -21.13497 55.893216 -36.271729 -83.026398 -235.66783 0 234300 -235.66802 -235.66802 1.3873798 2.7519908 -0.0099555396 1.4201043 -235.66802 0 234400 -235.66802 -235.66802 -0.7942259 -0.67025889 -1.8937255 0.18130669 -235.66802 0 234500 -235.66802 -235.66802 -0.460204 -0.68614423 -0.40114024 -0.29332752 -235.66802 0 234600 -235.66802 -235.66802 0.0031578109 0.0051239828 0.0016768378 0.0026726121 -235.66802 0 234700 -235.66802 -235.66802 -3.5660914e-05 0.00091767718 0.00012717372 -0.0011518336 -235.66802 0 234800 -235.66802 -235.66802 -2.3676409e-05 -3.0768049e-05 -3.9474545e-05 -7.8663384e-07 -235.66802 0 234900 -235.66802 -235.66802 1.2370517e-06 5.6389816e-07 1.8999022e-06 1.2473548e-06 -235.66802 0 234988 -235.66802 -235.66802 1.3062385e-09 -3.813453e-09 5.5314086e-09 2.2007598e-09 -235.66802 0 Loop time of 15.0855 on 1 procs for 748 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.667827083 -235.668024871 -235.668024871 Force two-norm initial, final = 0.23603 4.43605e-11 Force max component initial, final = 0.180884 1.20507e-11 Final line search alpha, max atom move = 1 1.20507e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.517 | 13.517 | 13.517 | 0.0 | 89.60 Neigh | 0.3128 | 0.3128 | 0.3128 | 0.0 | 2.07 Comm | 0.33946 | 0.33946 | 0.33946 | 0.0 | 2.25 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0019855 | 0.0019855 | 0.0019855 | 0.0 | 0.01 Other | | 0.9143 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234988 -235.70137 -235.70137 -34.267087 92.026744 -60.952013 -133.87599 -235.70137 0 235000 -235.70178 -235.70178 3.8445947 5.3621384 1.5092682 4.6623774 -235.70178 0 235100 -235.70188 -235.70188 0.64822991 -2.6646544 0.13423622 4.4751079 -235.70188 0 235200 -235.70188 -235.70188 0.073216041 0.61036757 0.18647755 -0.577197 -235.70188 0 235300 -235.70188 -235.70188 0.02754358 0.040800107 -0.19321818 0.23504881 -235.70188 0 235400 -235.70188 -235.70188 0.025968904 -0.04083341 0.11397232 0.0047678005 -235.70188 0 235500 -235.70188 -235.70188 0.0081756387 0.03692497 -0.0071221904 -0.0052758637 -235.70188 0 235600 -235.70188 -235.70188 0.0017163624 0.0060722029 0.006968911 -0.0078920267 -235.70188 0 235700 -235.70188 -235.70188 -0.00091721436 -0.00090982005 -0.00085657587 -0.00098524716 -235.70188 0 235764 -235.70188 -235.70188 2.9715647e-08 -5.1577472e-05 4.4301727e-05 7.3648926e-06 -235.70188 0 Loop time of 16.158 on 1 procs for 776 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 = -235.701374011 -235.701884207 -235.701884207 Force two-norm initial, final = 0.384421 1.55054e-07 Force max component initial, final = 0.291649 1.12337e-07 Final line search alpha, max atom move = 1 1.12337e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.246 | 14.246 | 14.246 | 0.0 | 88.16 Neigh | 0.5922 | 0.5922 | 0.5922 | 0.0 | 3.67 Comm | 0.45139 | 0.45139 | 0.45139 | 0.0 | 2.79 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0022426 | 0.0022426 | 0.0022426 | 0.0 | 0.01 Other | | 0.8661 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235764 -235.74552 -235.74552 -44.577183 124.64858 -84.329035 -174.05109 -235.74552 0 235800 -235.74633 -235.74633 -2.6256036 -3.1107685 -4.1604196 -0.60562253 -235.74633 0 235900 -235.7464 -235.7464 -1.6614186 -1.8444158 -1.1797385 -1.9601014 -235.7464 0 236000 -235.7464 -235.7464 -0.14448287 0.1069973 -0.12060742 -0.41983849 -235.7464 0 236100 -235.7464 -235.7464 -0.23578846 -0.58916442 -0.69502356 0.57682258 -235.7464 0 236200 -235.7464 -235.7464 -0.0031012323 -0.0077865585 0.0024327221 -0.0039498605 -235.7464 0 236300 -235.7464 -235.7464 0.00066521623 0.00027983374 0.0011510852 0.00056472972 -235.7464 0 236400 -235.7464 -235.7464 -6.6094613e-05 -3.1932207e-05 -0.00010884133 -5.7510307e-05 -235.7464 0 236500 -235.7464 -235.7464 -2.6383273e-09 3.2842907e-07 -4.7210042e-07 1.3575637e-07 -235.7464 0 236600 -235.7464 -235.7464 7.0945392e-09 1.8364043e-08 -9.9320884e-10 3.912783e-09 -235.7464 0 236700 -235.7464 -235.7464 -6.7978707e-10 -2.1693181e-09 1.1004698e-10 1.9909915e-11 -235.7464 0 236764 -235.7464 -235.7464 -1.4323788e-10 1.2196707e-09 -1.8270428e-10 -1.46668e-09 -235.7464 0 Loop time of 20.4714 on 1 procs for 1000 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 = -235.745521201 -235.746397764 -235.746397764 Force two-norm initial, final = 0.509442 5.34765e-12 Force max component initial, final = 0.379136 3.1951e-12 Final line search alpha, max atom move = 1 3.1951e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.329 | 18.329 | 18.329 | 0.0 | 89.53 Neigh | 0.55984 | 0.55984 | 0.55984 | 0.0 | 2.73 Comm | 0.53254 | 0.53254 | 0.53254 | 0.0 | 2.60 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0026722 | 0.0026722 | 0.0026722 | 0.0 | 0.01 Other | | 1.047 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236764 -235.79676 -235.79676 -51.066171 152.33362 -106.0964 -199.43573 -235.79676 0 236800 -235.79786 -235.79786 -1.3947387 1.0495475 -3.8705688 -1.3631948 -235.79786 0 236900 -235.79794 -235.79794 0.015913766 0.68213955 0.67582582 -1.3102241 -235.79794 0 237000 -235.79794 -235.79794 -0.057173605 -1.2347147 -0.67107089 1.7342647 -235.79794 0 237100 -235.79794 -235.79794 -0.27021512 0.47081965 -0.67109592 -0.61036908 -235.79794 0 237200 -235.79794 -235.79794 -0.014877095 0.035449068 0.0099441492 -0.090024504 -235.79794 0 237300 -235.79794 -235.79794 -0.0015039714 -0.00091407105 -0.0008969761 -0.002700867 -235.79794 0 237400 -235.79794 -235.79794 -0.00016229729 8.929351e-05 -3.818709e-05 -0.0005379983 -235.79794 0 237420 -235.79794 -235.79794 -1.1575669e-05 9.1831792e-05 -1.3687911e-05 -0.00011287089 -235.79794 0 Loop time of 13.5808 on 1 procs for 656 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 = -235.796759359 -235.797942654 -235.797942654 Force two-norm initial, final = 0.602666 5.62129e-07 Force max component initial, final = 0.43438 2.45859e-07 Final line search alpha, max atom move = 1 2.45859e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.962 | 11.962 | 11.962 | 0.0 | 88.08 Neigh | 0.60368 | 0.60368 | 0.60368 | 0.0 | 4.45 Comm | 0.29685 | 0.29685 | 0.29685 | 0.0 | 2.19 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.01 Other | | 0.7167 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 237420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237420 -235.85018 -235.85018 -53.012276 173.55235 -125.75014 -206.83904 -235.85018 0 237500 -235.85144 -235.85144 4.0909095 2.9998846 3.372998 5.8998459 -235.85144 0 237600 -235.85147 -235.85147 -2.3042179 -0.68203855 -4.650121 -1.5804942 -235.85147 0 237700 -235.85148 -235.85148 0.18938929 0.31980666 -0.37678293 0.62514415 -235.85148 0 237800 -235.85148 -235.85148 0.0048527357 0.19449774 -0.042299126 -0.13764041 -235.85148 0 237900 -235.85148 -235.85148 0.004710289 -0.006331977 0.004704785 0.015758059 -235.85148 0 238000 -235.85148 -235.85148 0.0010507547 -0.0042845301 0.0084088135 -0.00097201921 -235.85148 0 238100 -235.85148 -235.85148 0.00041970997 0.01024637 -0.015445027 0.006457787 -235.85148 0 238200 -235.85148 -235.85148 -7.471207e-06 -0.00013813825 -5.5648669e-06 0.0001212895 -235.85148 0 238300 -235.85148 -235.85148 -4.7175881e-08 -7.5163949e-08 -4.8621882e-08 -1.7741812e-08 -235.85148 0 238400 -235.85148 -235.85148 -1.9030439e-08 -1.7504806e-08 -1.2837767e-08 -2.6748743e-08 -235.85148 0 238500 -235.85148 -235.85148 7.8104035e-10 -1.2736973e-09 1.2931249e-09 2.3236934e-09 -235.85148 0 238534 -235.85148 -235.85148 -5.922094e-10 -3.3936166e-09 5.4589754e-10 1.0710909e-09 -235.85148 0 Loop time of 22.8274 on 1 procs for 1114 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 = -235.850177902 -235.851475733 -235.851475733 Force two-norm initial, final = 0.657714 8.36038e-12 Force max component initial, final = 0.450443 7.38726e-12 Final line search alpha, max atom move = 1 7.38726e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.574 | 20.574 | 20.574 | 0.0 | 90.13 Neigh | 0.61255 | 0.61255 | 0.61255 | 0.0 | 2.68 Comm | 0.44633 | 0.44633 | 0.44633 | 0.0 | 1.96 Output | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.00 Modify | 0.0029316 | 0.0029316 | 0.0029316 | 0.0 | 0.01 Other | | 1.192 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 238534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238534 -235.89931 -235.89931 -47.831229 185.52449 -140.9759 -188.04229 -235.89931 0 238600 -235.9004 -235.9004 7.5600853 10.487264 7.1238024 5.0691895 -235.9004 0 238700 -235.90044 -235.90044 -1.7147082 -1.7863953 -1.5435736 -1.8141556 -235.90044 0 238800 -235.90044 -235.90044 0.42897861 0.72689084 0.20776524 0.35227974 -235.90044 0 238900 -235.90044 -235.90044 -0.10243859 -0.14088365 -0.062376948 -0.10405517 -235.90044 0 239000 -235.90044 -235.90044 -0.17642701 -0.00076770924 0.14892448 -0.6774378 -235.90044 0 239100 -235.90044 -235.90044 -0.042169278 -0.032610793 -0.12985135 0.035954312 -235.90044 0 239200 -235.90044 -235.90044 0.0036725758 0.0026633691 -0.00059771551 0.0089520739 -235.90044 0 239300 -235.90044 -235.90044 -4.7752632e-06 -0.0001317094 0.00025620697 -0.00013882336 -235.90044 0 239400 -235.90044 -235.90044 1.2655631e-09 6.8178872e-09 -2.0326122e-09 -9.8858563e-10 -235.90044 0 239438 -235.90044 -235.90044 1.0247308e-08 1.4359995e-08 2.151983e-09 1.4229946e-08 -235.90044 0 Loop time of 18.7964 on 1 procs for 904 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 = -235.899309596 -235.900436814 -235.900436814 Force two-norm initial, final = 0.659566 4.8757e-11 Force max component initial, final = 0.409452 3.1254e-11 Final line search alpha, max atom move = 1 3.1254e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.638 | 16.638 | 16.638 | 0.0 | 88.51 Neigh | 0.82431 | 0.82431 | 0.82431 | 0.0 | 4.39 Comm | 0.57183 | 0.57183 | 0.57183 | 0.0 | 3.04 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0024042 | 0.0024042 | 0.0024042 | 0.0 | 0.01 Other | | 0.7598 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239438 -235.93642 -235.93642 -35.663956 185.36307 -151.12049 -141.23444 -235.93642 0 239500 -235.9371 -235.9371 5.1305074 2.8079825 9.7886022 2.7949376 -235.9371 0 239600 -235.93712 -235.93712 -0.29875362 -0.10990435 0.76318291 -1.5495394 -235.93712 0 239700 -235.93712 -235.93712 0.59846715 0.6315883 0.18424876 0.9795644 -235.93712 0 239800 -235.93712 -235.93712 -0.25311436 -0.288114 0.17756875 -0.64879783 -235.93712 0 239900 -235.93712 -235.93712 -0.0029558939 -0.020358545 -0.048760927 0.060251791 -235.93712 0 240000 -235.93712 -235.93712 0.0043628739 -0.020045487 0.013574762 0.019559346 -235.93712 0 240100 -235.93712 -235.93712 0.017565307 0.031060846 0.0056269792 0.016008096 -235.93712 0 240196 -235.93712 -235.93712 -0.0004603026 0.00016689981 -0.00039384825 -0.0011539594 -235.93712 0 Loop time of 15.6889 on 1 procs for 758 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 = -235.936419974 -235.937124609 -235.937124609 Force two-norm initial, final = 0.60943 4.39699e-06 Force max component initial, final = 0.403569 2.51255e-06 Final line search alpha, max atom move = 1 2.51255e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.913 | 13.913 | 13.913 | 0.0 | 88.68 Neigh | 0.49253 | 0.49253 | 0.49253 | 0.0 | 3.14 Comm | 0.436 | 0.436 | 0.436 | 0.0 | 2.78 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.01 Other | | 0.845 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 240196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240196 -235.95337 -235.95337 -15.356664 171.79663 -154.62729 -63.239328 -235.95337 0 240200 -235.9535 -235.9535 39.373416 1.8935363 22.456267 93.770445 -235.9535 0 240300 -235.95361 -235.95361 -0.66168542 0.7723033 -1.1054678 -1.6518917 -235.95361 0 240400 -235.95361 -235.95361 -0.092789366 0.010453584 -0.66951517 0.38069348 -235.95361 0 240500 -235.95361 -235.95361 -0.32192063 -0.089212534 -0.87745005 0.00090070491 -235.95361 0 240600 -235.95361 -235.95361 -0.0029458009 -0.0097989007 -0.006579312 0.00754081 -235.95361 0 240700 -235.95361 -235.95361 -0.0014198833 -0.0076376703 0.011163358 -0.0077853373 -235.95361 0 240800 -235.95361 -235.95361 -0.00017249361 -0.00025772509 -0.00010617932 -0.00015357643 -235.95361 0 240900 -235.95361 -235.95361 -5.9854216e-06 1.1683986e-05 -4.756829e-05 1.7928039e-05 -235.95361 0 241000 -235.95361 -235.95361 -2.2205311e-09 -3.7507707e-09 -1.1808124e-09 -1.7300104e-09 -235.95361 0 241080 -235.95361 -235.95361 1.0106423e-09 -1.6186581e-10 2.9923194e-09 2.0147327e-10 -235.95361 0 Loop time of 17.7838 on 1 procs for 884 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 = -235.953368696 -235.953614938 -235.953614938 Force two-norm initial, final = 0.522976 7.4106e-12 Force max component initial, final = 0.373995 6.51573e-12 Final line search alpha, max atom move = 1 6.51573e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.303 | 16.303 | 16.303 | 0.0 | 91.67 Neigh | 0.18268 | 0.18268 | 0.18268 | 0.0 | 1.03 Comm | 0.52521 | 0.52521 | 0.52521 | 0.0 | 2.95 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.03473 | 0.03473 | 0.03473 | 0.0 | 0.20 Other | | 0.7375 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241080 -235.94305 -235.94305 10.589781 143.54263 -150.79693 39.023643 -235.94305 0 241100 -235.9432 -235.9432 2.3220953 5.8935403 0.721292 0.35145355 -235.9432 0 241200 -235.9432 -235.9432 0.78913226 1.5789288 0.06186755 0.72660043 -235.9432 0 241300 -235.94321 -235.94321 0.10934749 0.69424542 0.19252521 -0.55872815 -235.94321 0 241400 -235.94321 -235.94321 -0.80921216 -0.49316462 -0.91575854 -1.0187133 -235.94321 0 241500 -235.94321 -235.94321 -0.053703642 -0.24467228 0.17566841 -0.092107066 -235.94321 0 241600 -235.94321 -235.94321 0.017739416 0.016135079 0.012842916 0.024240253 -235.94321 0 241700 -235.94321 -235.94321 -0.0067315356 -0.0046702226 -0.012304752 -0.003219632 -235.94321 0 241800 -235.94321 -235.94321 0.0084637912 0.0064188676 0.0077390212 0.011233485 -235.94321 0 241900 -235.94321 -235.94321 2.5592928e-08 -6.1431764e-08 -1.3207483e-08 1.5141803e-07 -235.94321 0 241985 -235.94321 -235.94321 1.2441787e-09 -1.1398667e-07 4.8792355e-08 6.8926851e-08 -235.94321 0 Loop time of 18.3579 on 1 procs for 905 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.943050445 -235.943206951 -235.943206951 Force two-norm initial, final = 0.461919 3.09646e-10 Force max component initial, final = 0.328266 2.48079e-10 Final line search alpha, max atom move = 1 2.48079e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.635 | 16.635 | 16.635 | 0.0 | 90.62 Neigh | 0.18844 | 0.18844 | 0.18844 | 0.0 | 1.03 Comm | 0.47546 | 0.47546 | 0.47546 | 0.0 | 2.59 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.018853 | 0.018853 | 0.018853 | 0.0 | 0.10 Other | | 1.039 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241985 -235.90138 -235.90138 42.043032 103.89643 -139.13262 161.36528 -235.90138 0 242000 -235.90203 -235.90203 -42.092588 -70.0333 -22.301089 -33.943374 -235.90203 0 242100 -235.90219 -235.90219 -0.025293038 -3.4174021 5.4426796 -2.1011566 -235.90219 0 242200 -235.9022 -235.9022 0.62959129 0.9968895 -0.12061303 1.0124974 -235.9022 0 242300 -235.9022 -235.9022 0.18810827 0.30575567 0.41567718 -0.15710804 -235.9022 0 242400 -235.9022 -235.9022 0.05134158 0.12881202 0.029381376 -0.0041686562 -235.9022 0 242500 -235.9022 -235.9022 0.0019758567 -0.0026038457 -0.045759475 0.054290891 -235.9022 0 242600 -235.9022 -235.9022 0.0062812462 0.0082406866 0.0060184595 0.0045845926 -235.9022 0 242624 -235.9022 -235.9022 0.0029381534 0.0032503518 0.0053965984 0.00016751 -235.9022 0 Loop time of 13.273 on 1 procs for 639 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 = -235.901381104 -235.902196685 -235.902196685 Force two-norm initial, final = 0.523531 2.12951e-05 Force max component initial, final = 0.351281 1.17519e-05 Final line search alpha, max atom move = 1 1.17519e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.727 | 11.727 | 11.727 | 0.0 | 88.35 Neigh | 0.55097 | 0.55097 | 0.55097 | 0.0 | 4.15 Comm | 0.2703 | 0.2703 | 0.2703 | 0.0 | 2.04 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.01 Other | | 0.7231 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 242624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242624 -235.8288 -235.8288 73.164156 54.544474 -121.64404 286.59203 -235.8288 0 242700 -235.83106 -235.83106 -4.407219 -2.3642701 -2.3062714 -8.5511154 -235.83106 0 242800 -235.83109 -235.83109 0.87030619 1.2664736 0.45985936 0.88458556 -235.83109 0 242900 -235.83109 -235.83109 0.33865413 0.66874216 0.12629707 0.22092316 -235.83109 0 243000 -235.83109 -235.83109 0.047456609 -0.020135386 0.038224479 0.12428073 -235.83109 0 243100 -235.83109 -235.83109 -0.057623223 0.12269252 -0.12022029 -0.1753419 -235.83109 0 243200 -235.83109 -235.83109 0.053739185 0.051984884 0.061033815 0.048198856 -235.83109 0 243300 -235.83109 -235.83109 0.029494681 0.035389373 0.039185428 0.01390924 -235.83109 0 243382 -235.83109 -235.83109 -0.0049227885 -0.012472677 0.004641086 -0.006936774 -235.83109 0 Loop time of 15.7096 on 1 procs for 758 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 = -235.82879583 -235.831093613 -235.831093613 Force two-norm initial, final = 0.705092 4.43947e-05 Force max component initial, final = 0.623954 2.71588e-05 Final line search alpha, max atom move = 1 2.71588e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.127 | 14.127 | 14.127 | 0.0 | 89.92 Neigh | 0.54472 | 0.54472 | 0.54472 | 0.0 | 3.47 Comm | 0.28281 | 0.28281 | 0.28281 | 0.0 | 1.80 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0019262 | 0.0019262 | 0.0019262 | 0.0 | 0.01 Other | | 0.7529 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 243382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243382 -235.7302 -235.7302 100.94131 4.2130719 -101.14977 399.76063 -235.7302 0 243400 -235.73375 -235.73375 58.771343 95.414748 31.80397 49.09531 -235.73375 0 243500 -235.73443 -235.73443 -0.45209632 -10.040483 5.3146372 3.369557 -235.73443 0 243600 -235.73446 -235.73446 0.049303756 0.17071657 0.61763255 -0.64043785 -235.73446 0 243700 -235.73446 -235.73446 -0.1054246 -0.46811844 -0.19716539 0.34901002 -235.73446 0 243800 -235.73446 -235.73446 -0.31260349 -0.32568973 -0.55251823 -0.059602501 -235.73446 0 243900 -235.73446 -235.73446 0.10660898 -0.18929166 0.099986697 0.40913191 -235.73446 0 244000 -235.73446 -235.73446 -0.031182899 -0.055454954 -0.011173435 -0.026920308 -235.73446 0 244100 -235.73446 -235.73446 0.0013355265 0.0015933175 0.0019119412 0.00050132091 -235.73446 0 244200 -235.73446 -235.73446 -4.5083647e-06 0.00019117637 0.00016271066 -0.00036741213 -235.73446 0 244300 -235.73446 -235.73446 -8.9508244e-07 -3.668624e-06 -2.1342638e-06 3.1176405e-06 -235.73446 0 244400 -235.73446 -235.73446 5.3003385e-09 2.0222987e-09 2.5193744e-09 1.1359343e-08 -235.73446 0 244473 -235.73446 -235.73446 -4.6133548e-09 -1.5603142e-08 -3.8469814e-09 5.6100591e-09 -235.73446 0 Loop time of 22.5493 on 1 procs for 1091 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 = -235.730201258 -235.73445733 -235.73445733 Force two-norm initial, final = 0.922611 3.75387e-11 Force max component initial, final = 0.870494 3.39874e-11 Final line search alpha, max atom move = 1 3.39874e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.269 | 20.269 | 20.269 | 0.0 | 89.89 Neigh | 0.71951 | 0.71951 | 0.71951 | 0.0 | 3.19 Comm | 0.42731 | 0.42731 | 0.42731 | 0.0 | 1.90 Output | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.00 Modify | 0.0029054 | 0.0029054 | 0.0029054 | 0.0 | 0.01 Other | | 1.13 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 244473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244473 -235.61353 -235.61353 121.38857 -42.73884 -80.136552 487.04109 -235.61353 0 244500 -235.61903 -235.61903 -5.4744823 -0.37596027 -8.7276494 -7.3198373 -235.61903 0 244600 -235.61958 -235.61958 -0.49942435 1.0439943 3.1265374 -5.6688047 -235.61958 0 244700 -235.6196 -235.6196 -1.4896184 -0.61838683 -2.8018772 -1.048591 -235.6196 0 244800 -235.6196 -235.6196 0.12181569 0.20235036 0.17257864 -0.009481929 -235.6196 0 244900 -235.6196 -235.6196 0.012869852 0.095684767 0.097946834 -0.15502204 -235.6196 0 245000 -235.6196 -235.6196 -0.13711444 -0.1142643 -0.23231902 -0.064760015 -235.6196 0 245100 -235.6196 -235.6196 -0.068991494 -0.087378539 -0.071803294 -0.04779265 -235.6196 0 245200 -235.6196 -235.6196 0.26300137 0.22333954 0.31957688 0.24608769 -235.6196 0 245300 -235.6196 -235.6196 -0.0016219186 -0.0046004391 0.0018932776 -0.0021585944 -235.6196 0 245400 -235.6196 -235.6196 -0.00060297256 -0.00072251554 -8.9407917e-05 -0.0009969942 -235.6196 0 245500 -235.6196 -235.6196 -2.3626362e-07 -4.0456882e-06 4.5823373e-06 -1.2454399e-06 -235.6196 0 245600 -235.6196 -235.6196 5.3058383e-10 4.6255167e-09 2.23445e-08 -2.5378266e-08 -235.6196 0 245623 -235.6196 -235.6196 3.6417683e-08 6.41681e-08 2.6626085e-08 1.8458866e-08 -235.6196 0 Loop time of 23.9287 on 1 procs for 1150 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 = -235.613526859 -235.619604409 -235.619604409 Force two-norm initial, final = 1.10891 1.56785e-10 Force max component initial, final = 1.06082 1.39828e-10 Final line search alpha, max atom move = 1 1.39828e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.073 | 21.073 | 21.073 | 0.0 | 88.06 Neigh | 0.90832 | 0.90832 | 0.90832 | 0.0 | 3.80 Comm | 0.49211 | 0.49211 | 0.49211 | 0.0 | 2.06 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.0031507 | 0.0031507 | 0.0031507 | 0.0 | 0.01 Other | | 1.452 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 114 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 : 245623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245623 -235.48755 -235.48755 133.75922 -80.485343 -60.635907 542.39891 -235.48755 0 245700 -235.49465 -235.49465 8.1335659 6.1122603 6.715709 11.572729 -235.49465 0 245800 -235.49482 -235.49482 -0.44102049 -9.2390311 2.8271668 5.0888029 -235.49482 0 245900 -235.49483 -235.49483 -0.15880258 -0.0096101771 -0.51959892 0.052801355 -235.49483 0 246000 -235.49483 -235.49483 -0.77481495 -0.45279399 -1.0638011 -0.80784977 -235.49483 0 246100 -235.49483 -235.49483 -0.057130797 0.11988802 0.042083752 -0.33336416 -235.49483 0 246200 -235.49483 -235.49483 -0.0079915632 -0.02779241 -0.015003708 0.018821429 -235.49483 0 246300 -235.49483 -235.49483 0.025818252 0.032525567 0.030391863 0.014537326 -235.49483 0 246400 -235.49483 -235.49483 0.00013931692 0.00041147425 -0.00017251628 0.0001789928 -235.49483 0 246500 -235.49483 -235.49483 -2.7081106e-08 -7.2974973e-08 -2.1834584e-07 2.1007749e-07 -235.49483 0 246600 -235.49483 -235.49483 1.261074e-09 -2.4702197e-10 2.0995682e-09 1.9306758e-09 -235.49483 0 246700 -235.49483 -235.49483 -3.0191463e-09 -2.7927795e-09 -2.3329288e-08 1.7064628e-08 -235.49483 0 246733 -235.49483 -235.49483 4.1698158e-09 9.4752882e-09 1.2163354e-10 2.9125257e-09 -235.49483 0 Loop time of 23.5404 on 1 procs for 1110 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 = -235.487548378 -235.494825727 -235.494825727 Force two-norm initial, final = 1.23437 2.17586e-11 Force max component initial, final = 1.18176 2.06558e-11 Final line search alpha, max atom move = 1 2.06558e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.465 | 20.465 | 20.465 | 0.0 | 86.94 Neigh | 1.1582 | 1.1582 | 1.1582 | 0.0 | 4.92 Comm | 0.6438 | 0.6438 | 0.6438 | 0.0 | 2.73 Output | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.00 Modify | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.08 Other | | 1.253 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 246733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246733 -235.36026 -235.36026 138.06051 -105.73099 -43.983489 563.896 -235.36026 0 246800 -235.36767 -235.36767 -7.4532719 -14.073134 6.9272301 -15.213911 -235.36767 0 246900 -235.36789 -235.36789 0.89064164 1.1676619 0.40218247 1.1020806 -235.36789 0 247000 -235.36789 -235.36789 -0.015709924 -0.18129245 -0.14871338 0.28287606 -235.36789 0 247100 -235.3679 -235.3679 -0.071698774 -0.19199423 -0.13562024 0.11251815 -235.3679 0 247200 -235.3679 -235.3679 0.046123423 0.30215292 0.038006207 -0.20178886 -235.3679 0 247300 -235.3679 -235.3679 0.14016636 0.17935573 0.13988345 0.10125989 -235.3679 0 247400 -235.3679 -235.3679 0.043806177 0.010068706 0.048950374 0.072399452 -235.3679 0 247500 -235.3679 -235.3679 0.0023999297 -0.0041617324 -0.012993544 0.024355066 -235.3679 0 247600 -235.3679 -235.3679 0.0004757228 -0.00428102 0.0043453427 0.0013628457 -235.3679 0 247700 -235.3679 -235.3679 -8.1234424e-05 -0.00078497536 0.00024782506 0.00029344704 -235.3679 0 247800 -235.3679 -235.3679 -2.5464315e-06 -4.8285512e-06 7.9821365e-08 -2.8905646e-06 -235.3679 0 247811 -235.3679 -235.3679 -0.00030686719 -0.00041144553 -0.00027155947 -0.00023759657 -235.3679 0 Loop time of 22.856 on 1 procs for 1078 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 = -235.360260345 -235.367895241 -235.367895241 Force two-norm initial, final = 1.2869 1.19893e-06 Force max component initial, final = 1.22903 8.97293e-07 Final line search alpha, max atom move = 1 8.97293e-07 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 87.51 Neigh | 1.1148 | 1.1148 | 1.1148 | 0.0 | 4.88 Comm | 0.37979 | 0.37979 | 0.37979 | 0.0 | 1.66 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.00 Modify | 0.0031002 | 0.0031002 | 0.0031002 | 0.0 | 0.01 Other | | 1.356 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247811 -235.23801 -235.23801 135.49118 -119.36887 -30.441464 556.28388 -235.23801 0 247900 -235.245 -235.245 -2.968021 -39.713416 -46.381014 77.190367 -235.245 0 248000 -235.24524 -235.24524 0.45013415 0.76609061 1.3712904 -0.78697859 -235.24524 0 248100 -235.24524 -235.24524 -0.74411128 0.29379174 -1.22034 -1.3057856 -235.24524 0 248200 -235.24524 -235.24524 -0.051397072 -0.063788624 -0.074376963 -0.01602563 -235.24524 0 248300 -235.24524 -235.24524 -2.0288852e-05 -0.0001618695 -0.00029764722 0.00039865017 -235.24524 0 248382 -235.24524 -235.24524 -9.9987585e-08 6.0842155e-06 -1.1226888e-05 4.8427101e-06 -235.24524 0 Loop time of 12.232 on 1 procs for 571 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 = -235.238005897 -235.245239476 -235.245239476 Force two-norm initial, final = 1.27365 5.94367e-08 Force max component initial, final = 1.21291 2.44868e-08 Final line search alpha, max atom move = 1 2.44868e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 86.15 Neigh | 0.78082 | 0.78082 | 0.78082 | 0.0 | 6.38 Comm | 0.25758 | 0.25758 | 0.25758 | 0.0 | 2.11 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.01 Other | | 0.6534 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 248382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248382 -235.1254 -235.1254 126.26048 -122.42599 -20.492265 521.6997 -235.1254 0 248400 -235.1307 -235.1307 15.492773 91.207015 -57.88571 13.157015 -235.1307 0 248500 -235.13165 -235.13165 2.6185302 -1.7809311 6.879709 2.7568127 -235.13165 0 248600 -235.13168 -235.13168 -0.14638138 -0.020251254 -0.50435952 0.08546664 -235.13168 0 248700 -235.13168 -235.13168 -0.17743024 -0.70118272 -0.3020859 0.47097789 -235.13168 0 248800 -235.13168 -235.13168 0.023980447 -0.077350357 0.28540095 -0.13610925 -235.13168 0 248900 -235.13168 -235.13168 -0.039324788 -0.040601817 -0.031891132 -0.045481414 -235.13168 0 249000 -235.13168 -235.13168 1.7262311e-06 0.00028423874 -0.000702742 0.00042368195 -235.13168 0 249022 -235.13168 -235.13168 0.00016791659 -0.00024176706 0.00018084456 0.00056467227 -235.13168 0 Loop time of 13.6719 on 1 procs for 640 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 = -235.125402199 -235.131681607 -235.131681607 Force two-norm initial, final = 1.19849 1.58135e-06 Force max component initial, final = 1.13794 1.23154e-06 Final line search alpha, max atom move = 1 1.23154e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.864 | 11.864 | 11.864 | 0.0 | 86.77 Neigh | 0.77304 | 0.77304 | 0.77304 | 0.0 | 5.65 Comm | 0.33965 | 0.33965 | 0.33965 | 0.0 | 2.48 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.034459 | 0.034459 | 0.034459 | 0.0 | 0.25 Other | | 0.6607 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249022 -235.02558 -235.02558 113.51088 -117.17955 -13.510977 471.22318 -235.02558 0 249100 -235.03047 -235.03047 1.4007468 5.7002666 -5.2885072 3.790481 -235.03047 0 249200 -235.0306 -235.0306 -1.379159 -2.4486624 -1.922458 0.23364348 -235.0306 0 249300 -235.0306 -235.0306 0.089537804 -0.12842024 0.38936378 0.0076698782 -235.0306 0 249400 -235.03061 -235.03061 0.1981116 -0.53177062 0.40139509 0.72471032 -235.03061 0 249500 -235.03061 -235.03061 0.041149677 0.0046228125 0.13605316 -0.017226942 -235.03061 0 249600 -235.03061 -235.03061 0.0013202895 0.0025439751 0.0040299574 -0.0026130639 -235.03061 0 249611 -235.03061 -235.03061 -0.00028621404 -0.0004851796 -0.00028165435 -9.1808171e-05 -235.03061 0 Loop time of 12.3373 on 1 procs for 589 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 = -235.025576462 -235.030605032 -235.030605032 Force two-norm initial, final = 1.08524 2.03768e-06 Force max component initial, final = 1.02823 1.05922e-06 Final line search alpha, max atom move = 1 1.05922e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 87.83 Neigh | 0.55713 | 0.55713 | 0.55713 | 0.0 | 4.52 Comm | 0.27053 | 0.27053 | 0.27053 | 0.0 | 2.19 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Other | | 0.6722 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 83 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 : 249611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249611 -234.94051 -234.94051 97.596287 -105.84432 -8.2857124 406.9189 -234.94051 0 249700 -234.94419 -234.94419 -4.2538326 -7.8070347 0.66666144 -5.6211245 -234.94419 0 249800 -234.94422 -234.94422 0.071096865 0.72605855 -0.39214375 -0.1206242 -234.94422 0 249900 -234.94422 -234.94422 0.06612835 0.46015562 -0.47153418 0.20976361 -234.94422 0 250000 -234.94422 -234.94422 -0.068803155 0.0016039576 -0.15064547 -0.057367952 -234.94422 0 250100 -234.94422 -234.94422 -0.00013421877 0.041676757 0.0025263819 -0.044605795 -234.94422 0 250200 -234.94422 -234.94422 0.00018505703 -0.00073243958 0.0054541146 -0.0041665039 -234.94422 0 250300 -234.94422 -234.94422 1.2724681e-05 -2.979618e-05 7.0954144e-05 -2.9839212e-06 -234.94422 0 250400 -234.94422 -234.94422 -1.0596072e-08 -4.5446337e-08 -2.5308728e-08 3.896685e-08 -234.94422 0 250500 -234.94422 -234.94422 -1.0513905e-10 1.2045528e-09 -1.5421415e-09 2.2171588e-11 -234.94422 0 250569 -234.94422 -234.94422 -8.0584703e-10 -3.4767744e-09 5.8916298e-09 -4.8323964e-09 -234.94422 0 Loop time of 19.8183 on 1 procs for 958 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 = -234.940508751 -234.944223871 -234.944223871 Force two-norm initial, final = 0.939287 1.84837e-11 Force max component initial, final = 0.888223 1.28633e-11 Final line search alpha, max atom move = 1 1.28633e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.766 | 17.766 | 17.766 | 0.0 | 89.64 Neigh | 0.58369 | 0.58369 | 0.58369 | 0.0 | 2.95 Comm | 0.39573 | 0.39573 | 0.39573 | 0.0 | 2.00 Output | 0.016792 | 0.016792 | 0.016792 | 0.0 | 0.08 Modify | 0.019233 | 0.019233 | 0.019233 | 0.0 | 0.10 Other | | 1.037 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 250569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250569 -234.87143 -234.87143 79.500256 -89.747775 -4.6044301 332.85297 -234.87143 0 250600 -234.87367 -234.87367 0.36677826 7.0448824 -4.7045184 -1.2400292 -234.87367 0 250700 -234.87389 -234.87389 1.2689278 -9.4527794 -2.9082107 16.167774 -234.87389 0 250800 -234.87392 -234.87392 -0.0097208017 -0.026890741 0.004684794 -0.0069564577 -234.87392 0 250900 -234.87392 -234.87392 0.038470442 -0.12349005 0.21938548 0.019515896 -234.87392 0 251000 -234.87392 -234.87392 0.03105479 0.13587011 -0.063896384 0.021190644 -234.87392 0 251100 -234.87392 -234.87392 0.017982737 0.026574725 0.014069373 0.013304113 -234.87392 0 251200 -234.87392 -234.87392 0.0015650335 0.0011373974 0.0031484777 0.00040922537 -234.87392 0 251300 -234.87392 -234.87392 4.4823251e-07 -4.5897086e-07 -1.831197e-06 3.6348654e-06 -234.87392 0 251400 -234.87392 -234.87392 -1.0370777e-08 -1.8470858e-07 8.5680649e-08 6.7915603e-08 -234.87392 0 251470 -234.87392 -234.87392 6.4874917e-10 -6.8998797e-09 4.3455352e-09 4.500592e-09 -234.87392 0 Loop time of 18.6598 on 1 procs for 901 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 = -234.871434361 -234.873915499 -234.873915499 Force two-norm initial, final = 0.769985 2.60392e-11 Force max component initial, final = 0.726775 1.50711e-11 Final line search alpha, max atom move = 1 1.50711e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 87.41 Neigh | 0.76804 | 0.76804 | 0.76804 | 0.0 | 4.12 Comm | 0.35906 | 0.35906 | 0.35906 | 0.0 | 1.92 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.10 Other | | 1.204 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 251470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251470 -234.81905 -234.81905 60.391309 -69.811083 -2.7268276 253.71184 -234.81905 0 251500 -234.82037 -234.82037 1.7741582 9.5605122 -0.78535715 -3.4526803 -234.82037 0 251600 -234.82048 -234.82048 1.5290101 0.79209388 1.6318425 2.163094 -234.82048 0 251700 -234.82049 -234.82049 -0.80933737 -1.323097 -0.57063285 -0.53428229 -234.82049 0 251800 -234.82049 -234.82049 0.50186078 0.36855176 0.57280232 0.56422825 -234.82049 0 251900 -234.82049 -234.82049 -0.17066223 -0.12480857 -0.23529025 -0.15188786 -234.82049 0 252000 -234.82049 -234.82049 -0.038479245 -0.070959154 -0.047275966 0.0027973844 -234.82049 0 252100 -234.82049 -234.82049 -0.0079626792 -0.012502336 -0.012428044 0.0010423423 -234.82049 0 252200 -234.82049 -234.82049 9.9898907e-06 -0.00035754765 0.00056518714 -0.00017766982 -234.82049 0 252300 -234.82049 -234.82049 5.1519574e-08 -9.8147188e-09 -2.9195862e-08 1.935693e-07 -234.82049 0 252384 -234.82049 -234.82049 -2.7198039e-08 -3.7925258e-08 -5.7792797e-08 1.4123939e-08 -234.82049 0 Loop time of 18.7624 on 1 procs for 914 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 = -234.819046953 -234.820491945 -234.820491945 Force two-norm initial, final = 0.587688 1.62206e-10 Force max component initial, final = 0.554114 1.2624e-10 Final line search alpha, max atom move = 1 1.2624e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.91 | 16.91 | 16.91 | 0.0 | 90.13 Neigh | 0.53529 | 0.53529 | 0.53529 | 0.0 | 2.85 Comm | 0.36904 | 0.36904 | 0.36904 | 0.0 | 1.97 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.018719 | 0.018719 | 0.018719 | 0.0 | 0.10 Other | | 0.9288 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252384 -234.78371 -234.78371 40.631653 -47.781251 -1.4082572 171.08447 -234.78371 0 252400 -234.78427 -234.78427 3.222482 3.5591027 2.4812884 3.6270548 -234.78427 0 252500 -234.78438 -234.78438 0.3291665 0.20944407 0.39727869 0.38077673 -234.78438 0 252600 -234.78438 -234.78438 -0.24581752 -0.27383559 -0.33817351 -0.12544346 -234.78438 0 252700 -234.78438 -234.78438 0.083906514 0.027571679 0.053142207 0.17100566 -234.78438 0 252800 -234.78438 -234.78438 0.024820447 -0.14901254 0.04402824 0.17944565 -234.78438 0 252900 -234.78438 -234.78438 0.0083605366 0.1021406 -0.10074517 0.023686187 -234.78438 0 253000 -234.78438 -234.78438 -0.00096236299 -0.010126388 0.041699318 -0.034460019 -234.78438 0 253100 -234.78438 -234.78438 -0.010573603 0.10125646 -0.072863068 -0.060114199 -234.78438 0 253200 -234.78438 -234.78438 -0.00016314286 -0.00022377404 -0.00014809131 -0.00011756325 -234.78438 0 253235 -234.78438 -234.78438 -4.8591789e-06 2.4788063e-05 1.6830769e-05 -5.6196369e-05 -234.78438 0 Loop time of 17.4797 on 1 procs for 851 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 = -234.783711478 -234.784378355 -234.784378355 Force two-norm initial, final = 0.396801 2.11588e-07 Force max component initial, final = 0.373727 1.22756e-07 Final line search alpha, max atom move = 1 1.22756e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 90.76 Neigh | 0.46091 | 0.46091 | 0.46091 | 0.0 | 2.64 Comm | 0.27367 | 0.27367 | 0.27367 | 0.0 | 1.57 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.018805 | 0.018805 | 0.018805 | 0.0 | 0.11 Other | | 0.8614 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 253235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253235 -234.7656 -234.7656 20.581592 -24.974788 -0.54640544 87.265971 -234.7656 0 253300 -234.76578 -234.76578 0.80768599 -0.48031372 1.2674643 1.6359074 -234.76578 0 253400 -234.76579 -234.76579 -0.050313875 0.042483024 -0.20591279 0.012488143 -234.76579 0 253500 -234.76579 -234.76579 -0.053078006 -0.15658488 0.061669913 -0.064319047 -234.76579 0 253600 -234.76579 -234.76579 0.0050042587 -0.029933818 0.017356247 0.027590347 -234.76579 0 253700 -234.76579 -234.76579 0.055239204 0.10717161 0.089708612 -0.031162613 -234.76579 0 253800 -234.76579 -234.76579 0.0087767055 0.020933005 0.0075880717 -0.0021909602 -234.76579 0 253900 -234.76579 -234.76579 0.00041329996 0.0011311603 -3.6755987e-06 0.00011241515 -234.76579 0 253956 -234.76579 -234.76579 1.2069742e-05 0.00011159628 0.00010885722 -0.00018424428 -234.76579 0 Loop time of 14.5094 on 1 procs for 721 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 = -234.765604599 -234.76578972 -234.76578972 Force two-norm initial, final = 0.203022 5.53888e-07 Force max component initial, final = 0.190655 4.02525e-07 Final line search alpha, max atom move = 1 4.02525e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.084 | 13.084 | 13.084 | 0.0 | 90.17 Neigh | 0.20894 | 0.20894 | 0.20894 | 0.0 | 1.44 Comm | 0.35375 | 0.35375 | 0.35375 | 0.0 | 2.44 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 0.01 Other | | 0.8607 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 253956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253956 -234.7648 -234.7648 0.80517427 -1.6566689 0.0029239797 4.0692677 -234.7648 0 254000 -234.76482 -234.76482 -1.9745236 -1.0221477 -1.1574554 -3.7439679 -234.76482 0 254100 -234.76482 -234.76482 0.048379085 -0.14588488 0.59940501 -0.30838288 -234.76482 0 254200 -234.76482 -234.76482 0.019527211 0.043755354 0.053434891 -0.038608613 -234.76482 0 254300 -234.76482 -234.76482 -0.0055252284 0.017110839 0.0017655714 -0.035452095 -234.76482 0 254400 -234.76482 -234.76482 -0.02087791 -0.03487974 -0.0064486713 -0.021305319 -234.76482 0 254500 -234.76482 -234.76482 -0.00039357599 -0.00026162768 -0.00043406314 -0.00048503714 -234.76482 0 254600 -234.76482 -234.76482 -6.1964609e-06 -1.2351895e-05 5.2516313e-06 -1.1489119e-05 -234.76482 0 254700 -234.76482 -234.76482 2.8999711e-08 1.0600922e-07 -6.3809161e-08 4.4799078e-08 -234.76482 0 254751 -234.76482 -234.76482 1.9418905e-09 4.8764376e-10 3.7062212e-09 1.6318064e-09 -234.76482 0 Loop time of 15.724 on 1 procs for 795 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 = -234.764803588 -234.764816143 -234.764816143 Force two-norm initial, final = 0.0148471 1.65901e-11 Force max component initial, final = 0.00889097 8.09776e-12 Final line search alpha, max atom move = 1 8.09776e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.552 | 14.552 | 14.552 | 0.0 | 92.55 Neigh | 0.047554 | 0.047554 | 0.047554 | 0.0 | 0.30 Comm | 0.29508 | 0.29508 | 0.29508 | 0.0 | 1.88 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.018246 | 0.018246 | 0.018246 | 0.0 | 0.12 Other | | 0.8109 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254751 -234.78133 -234.78133 -18.123542 21.980452 0.93115273 -77.282232 -234.78133 0 254800 -234.78148 -234.78148 -0.76938434 -0.96148152 -0.70504448 -0.64162702 -234.78148 0 254900 -234.78148 -234.78148 0.46971951 0.12368771 0.60938532 0.67608551 -234.78148 0 255000 -234.78148 -234.78148 -0.20098659 -0.072232748 0.093871509 -0.62459852 -234.78148 0 255100 -234.78148 -234.78148 0.092499668 -0.07456997 0.052471252 0.29959772 -234.78148 0 255200 -234.78148 -234.78148 0.18214922 0.18778259 0.12117633 0.23748874 -234.78148 0 255300 -234.78148 -234.78148 0.074611264 0.081368608 0.074195308 0.068269875 -234.78148 0 255400 -234.78148 -234.78148 0.017796848 0.012702029 0.020614485 0.020074029 -234.78148 0 255500 -234.78148 -234.78148 0.0089860755 0.00024459716 -0.00080664251 0.027520272 -234.78148 0 255600 -234.78148 -234.78148 0.00054528882 0.0015947851 -0.00024227623 0.00028335759 -234.78148 0 255700 -234.78148 -234.78148 9.7859338e-06 1.0173647e-05 1.2397572e-05 6.7865831e-06 -234.78148 0 255768 -234.78148 -234.78148 4.0610083e-09 -3.4702306e-09 2.694279e-09 1.2958976e-08 -234.78148 0 Loop time of 20.3495 on 1 procs for 1017 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 = -234.781334315 -234.781483666 -234.781483666 Force two-norm initial, final = 0.17974 4.62737e-11 Force max component initial, final = 0.168855 2.83145e-11 Final line search alpha, max atom move = 1 2.83145e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.687 | 18.687 | 18.687 | 0.0 | 91.83 Neigh | 0.21891 | 0.21891 | 0.21891 | 0.0 | 1.08 Comm | 0.50425 | 0.50425 | 0.50425 | 0.0 | 2.48 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.0027053 | 0.0027053 | 0.0027053 | 0.0 | 0.01 Other | | 0.9366 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 255768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255768 -234.81512 -234.81512 -37.482063 43.697126 1.0723975 -157.21571 -234.81512 0 255800 -234.81566 -234.81566 -5.2076106 -4.9839068 -6.5460509 -4.092874 -234.81566 0 255900 -234.8157 -234.8157 -0.55629922 -0.75517658 -0.50859066 -0.40513042 -234.8157 0 256000 -234.8157 -234.8157 0.60646866 0.40190438 1.1756029 0.24189873 -234.8157 0 256100 -234.8157 -234.8157 -0.14513914 0.085731121 -0.58780245 0.066653904 -234.8157 0 256200 -234.8157 -234.8157 -0.17480195 -0.17853691 0.022421758 -0.36829069 -234.8157 0 256300 -234.8157 -234.8157 -0.018834096 -0.038608056 -0.026021644 0.0081274132 -234.8157 0 256400 -234.8157 -234.8157 -0.0038262694 -0.0051536938 -0.0029610994 -0.0033640149 -234.8157 0 256500 -234.8157 -234.8157 -0.0013780367 -0.001340762 -0.0016333 -0.0011600481 -234.8157 0 256600 -234.8157 -234.8157 -6.4249174e-07 -3.7698979e-07 -8.3197273e-07 -7.1851271e-07 -234.8157 0 256700 -234.8157 -234.8157 2.0058218e-08 1.8329617e-07 8.3000483e-09 -1.3142157e-07 -234.8157 0 256710 -234.8157 -234.8157 -1.3880933e-10 -3.1055347e-09 -2.3749898e-09 5.0640964e-09 -234.8157 0 Loop time of 19.0858 on 1 procs for 942 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 = -234.815115222 -234.815702034 -234.815702034 Force two-norm initial, final = 0.364509 2.37572e-11 Force max component initial, final = 0.343481 1.10641e-11 Final line search alpha, max atom move = 1 1.10641e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 91.02 Neigh | 0.38559 | 0.38559 | 0.38559 | 0.0 | 2.02 Comm | 0.34462 | 0.34462 | 0.34462 | 0.0 | 1.81 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0025671 | 0.0025671 | 0.0025671 | 0.0 | 0.01 Other | | 0.9798 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 256710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256710 -234.86596 -234.86596 -56.02648 63.635009 2.3594996 -234.07395 -234.86596 0 256800 -234.86724 -234.86724 0.99263589 -7.1282159 6.5899333 3.5161902 -234.86724 0 256900 -234.86726 -234.86726 -0.19458766 0.3384758 -0.61487679 -0.30736197 -234.86726 0 257000 -234.86726 -234.86726 0.20823877 0.034953237 0.34021874 0.24954432 -234.86726 0 257100 -234.86726 -234.86726 0.049684251 0.081690182 0.026961762 0.040400811 -234.86726 0 257200 -234.86726 -234.86726 0.087847006 0.14290746 0.060324663 0.060308892 -234.86726 0 257300 -234.86726 -234.86726 -0.014206441 0.0016742548 -0.044970006 0.00067642727 -234.86726 0 257400 -234.86726 -234.86726 0.0040485643 0.0027342859 0.00306842 0.0063429869 -234.86726 0 257495 -234.86726 -234.86726 4.9954575e-07 -8.4987194e-06 8.4289086e-06 1.5684481e-06 -234.86726 0 Loop time of 15.9295 on 1 procs for 785 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 = -234.865955726 -234.867258622 -234.867258622 Force two-norm initial, final = 0.54175 5.4965e-08 Force max component initial, final = 0.511334 1.85606e-08 Final line search alpha, max atom move = 1 1.85606e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.118 | 14.118 | 14.118 | 0.0 | 88.63 Neigh | 0.50598 | 0.50598 | 0.50598 | 0.0 | 3.18 Comm | 0.38576 | 0.38576 | 0.38576 | 0.0 | 2.42 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.018494 | 0.018494 | 0.018494 | 0.0 | 0.12 Other | | 0.9006 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 257495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257495 -234.9335 -234.9335 -73.326977 82.139942 4.4118495 -306.53272 -234.9335 0 257500 -234.93497 -234.93497 -83.257063 -10.316282 -73.653446 -165.80146 -234.93497 0 257600 -234.93576 -234.93576 1.6800836 1.3013768 1.1097121 2.6291619 -234.93576 0 257700 -234.93576 -234.93576 0.098900942 0.70764014 -0.55776894 0.14683162 -234.93576 0 257800 -234.93576 -234.93576 -0.024264538 -0.068205333 0.096441971 -0.10103025 -234.93576 0 257900 -234.93576 -234.93576 0.0098195608 0.0074788494 -0.0152087 0.037188533 -234.93576 0 258000 -234.93576 -234.93576 0.0027944649 0.018436993 0.00059063882 -0.010644237 -234.93576 0 258100 -234.93576 -234.93576 0.0063697965 0.0057482687 -0.013441303 0.026802424 -234.93576 0 258200 -234.93576 -234.93576 0.00032569073 -0.00059121064 0.0017154725 -0.00014718967 -234.93576 0 258300 -234.93576 -234.93576 0.00020161022 0.0016504198 -0.0033734863 0.0023278971 -234.93576 0 258384 -234.93576 -234.93576 8.6267671e-06 1.6028452e-05 2.0506731e-06 7.8011758e-06 -234.93576 0 Loop time of 18.0527 on 1 procs for 889 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.933502256 -234.935760422 -234.935760422 Force two-norm initial, final = 0.708717 4.04839e-08 Force max component initial, final = 0.669492 3.49952e-08 Final line search alpha, max atom move = 1 3.49952e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.172 | 16.172 | 16.172 | 0.0 | 89.58 Neigh | 0.48698 | 0.48698 | 0.48698 | 0.0 | 2.70 Comm | 0.41599 | 0.41599 | 0.41599 | 0.0 | 2.30 Output | 0.016799 | 0.016799 | 0.016799 | 0.0 | 0.09 Modify | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.01 Other | | 0.9591 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 258384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258384 -235.01704 -235.01704 -89.224593 96.582931 7.0691246 -371.32583 -235.01704 0 258400 -235.01994 -235.01994 10.509186 16.797139 -27.719541 42.449958 -235.01994 0 258500 -235.02039 -235.02039 3.3162908 11.999798 1.8719341 -3.9228592 -235.02039 0 258600 -235.02042 -235.02042 1.0383981 2.0469384 0.24787848 0.82037731 -235.02042 0 258700 -235.02042 -235.02042 0.28918087 -0.022740123 0.26420168 0.62608105 -235.02042 0 258800 -235.02043 -235.02043 -0.59339107 -0.67317631 -0.34272271 -0.76427418 -235.02043 0 258900 -235.02043 -235.02043 -0.092579077 -0.014376561 -0.2615699 -0.0017907762 -235.02043 0 259000 -235.02043 -235.02043 -0.10470542 0.12635207 -0.20488791 -0.23558043 -235.02043 0 259100 -235.02043 -235.02043 -0.017854586 0.030474008 -0.050156808 -0.033880959 -235.02043 0 259200 -235.02043 -235.02043 -0.0055541602 0.004111297 0.010235852 -0.031009629 -235.02043 0 259218 -235.02043 -235.02043 -0.0026514918 0.0017915044 -0.014437729 0.0046917488 -235.02043 0 Loop time of 17.1902 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.017036533 -235.020425285 -235.020425285 Force two-norm initial, final = 0.857068 3.39089e-05 Force max component initial, final = 0.810803 3.15179e-05 Final line search alpha, max atom move = 1 3.15179e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 85.87 Neigh | 1.0877 | 1.0877 | 1.0877 | 0.0 | 6.33 Comm | 0.36198 | 0.36198 | 0.36198 | 0.0 | 2.11 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.03503 | 0.03503 | 0.03503 | 0.0 | 0.20 Other | | 0.9434 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259218 -235.11537 -235.11537 -102.77015 107.02433 12.127965 -427.46274 -235.11537 0 259300 -235.1199 -235.1199 0.84683167 13.627664 -8.3417111 -2.7454577 -235.1199 0 259400 -235.11997 -235.11997 -0.39701703 -0.84902494 -0.14737831 -0.19464784 -235.11997 0 259500 -235.11997 -235.11997 0.21646411 0.040798498 0.1434375 0.46515632 -235.11997 0 259600 -235.11997 -235.11997 0.015276193 -0.09184798 0.018054063 0.1196225 -235.11997 0 259700 -235.11997 -235.11997 -0.0045081955 -0.035694178 -0.013343201 0.035512792 -235.11997 0 259800 -235.11997 -235.11997 -0.0015522546 -0.0013202009 -0.0015683837 -0.0017681792 -235.11997 0 259811 -235.11997 -235.11997 -0.00061235657 -0.00062897566 -0.00069274887 -0.00051534519 -235.11997 0 Loop time of 12.3546 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.115374881 -235.119970081 -235.119970081 Force two-norm initial, final = 0.984734 2.79911e-06 Force max component initial, final = 0.933099 1.51178e-06 Final line search alpha, max atom move = 1 1.51178e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.431 | 10.431 | 10.431 | 0.0 | 84.43 Neigh | 0.84317 | 0.84317 | 0.84317 | 0.0 | 6.82 Comm | 0.4792 | 0.4792 | 0.4792 | 0.0 | 3.88 Output | 0.01664 | 0.01664 | 0.01664 | 0.0 | 0.13 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.583 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 139 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259811 -235.22654 -235.22654 -113.92042 111.42507 18.473829 -471.66014 -235.22654 0 259900 -235.23218 -235.23218 2.9911126 -14.664546 12.147069 11.490815 -235.23218 0 260000 -235.23227 -235.23227 -0.34624882 0.0082677507 -0.2186996 -0.8283146 -235.23227 0 260100 -235.23228 -235.23228 -0.42643515 -0.68374584 -0.46155555 -0.13400405 -235.23228 0 260200 -235.23228 -235.23228 -0.0097151509 -0.038934708 0.027386856 -0.017597601 -235.23228 0 260300 -235.23228 -235.23228 -0.00017319084 -0.0029412722 -0.007485899 0.0099075987 -235.23228 0 260400 -235.23228 -235.23228 0.00059320965 -0.0016173502 -0.0017595937 0.0051565729 -235.23228 0 260500 -235.23228 -235.23228 2.0943342e-05 0.00057141041 0.00048849579 -0.00099707617 -235.23228 0 260512 -235.23228 -235.23228 0.00028177419 -4.3778417e-05 5.8354817e-05 0.00083074617 -235.23228 0 Loop time of 14.0839 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226541705 -235.23227666 -235.23227666 Force two-norm initial, final = 1.0837 1.87952e-06 Force max component initial, final = 1.02922 1.81299e-06 Final line search alpha, max atom move = 1 1.81299e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.396 | 12.396 | 12.396 | 0.0 | 88.01 Neigh | 0.54955 | 0.54955 | 0.54955 | 0.0 | 3.90 Comm | 0.34384 | 0.34384 | 0.34384 | 0.0 | 2.44 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.13 Other | | 0.7765 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 260512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260512 -235.34747 -235.34747 -121.73065 108.71371 26.924953 -500.83061 -235.34747 0 260600 -235.354 -235.354 0.72967639 8.4604904 -5.6121947 -0.65926658 -235.354 0 260700 -235.35411 -235.35411 -3.1848775 3.345005 -5.4901323 -7.4095052 -235.35411 0 260800 -235.35411 -235.35411 0.73298833 0.77253499 0.96814985 0.45828014 -235.35411 0 260900 -235.35411 -235.35411 -0.36952288 -0.3550272 -0.44678984 -0.30675161 -235.35411 0 261000 -235.35411 -235.35411 -0.029897865 -0.00035044332 -0.033542279 -0.055800873 -235.35411 0 261100 -235.35411 -235.35411 -0.0064749201 -0.007731445 -0.0439939 0.032300585 -235.35411 0 261200 -235.35411 -235.35411 0.025050343 0.036290451 0.01051712 0.028343458 -235.35411 0 261300 -235.35411 -235.35411 -4.3983431e-05 -1.1712635e-05 -7.8524386e-06 -0.00011238522 -235.35411 0 261400 -235.35411 -235.35411 -8.9192717e-06 -6.6033716e-06 -1.042677e-05 -9.7276731e-06 -235.35411 0 261426 -235.35411 -235.35411 -1.2703897e-08 -2.1856316e-08 -4.2410557e-09 -1.2014321e-08 -235.35411 0 Loop time of 18.7566 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347472762 -235.354111007 -235.354111007 Force two-norm initial, final = 1.14707 2.02204e-10 Force max component initial, final = 1.09247 4.76474e-11 Final line search alpha, max atom move = 1 4.76474e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.116 | 16.116 | 16.116 | 0.0 | 85.92 Neigh | 1.2309 | 1.2309 | 1.2309 | 0.0 | 6.56 Comm | 0.45888 | 0.45888 | 0.45888 | 0.0 | 2.45 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0022385 | 0.0022385 | 0.0022385 | 0.0 | 0.01 Other | | 0.9483 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 177 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 : 261426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261426 -235.47375 -235.47375 -124.16919 97.56066 38.393278 -508.46151 -235.47375 0 261500 -235.48066 -235.48066 -1.5873825 -0.69258504 -0.6266897 -3.4428729 -235.48066 0 261600 -235.4808 -235.4808 -0.81385725 0.80801763 0.3088435 -3.5584329 -235.4808 0 261700 -235.4808 -235.4808 -0.30303164 -0.17407998 -0.16401652 -0.57099841 -235.4808 0 261800 -235.48081 -235.48081 -0.030498452 -0.035284147 -0.0093177289 -0.046893482 -235.48081 0 261900 -235.48081 -235.48081 0.088436379 -0.090445329 -0.0084162136 0.36417068 -235.48081 0 262000 -235.48081 -235.48081 -0.026338161 -0.018198088 -0.030213273 -0.030603121 -235.48081 0 262100 -235.48081 -235.48081 -0.020976961 -0.0081814324 -0.034368399 -0.020381053 -235.48081 0 262122 -235.48081 -235.48081 -0.0018819732 -0.0011826468 -0.0047296328 0.00026635994 -235.48081 0 Loop time of 14.1325 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 = -235.473752758 -235.480805506 -235.480805506 Force two-norm initial, final = 1.16099 2.36229e-05 Force max component initial, final = 1.10869 1.03094e-05 Final line search alpha, max atom move = 1 1.03094e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 86.53 Neigh | 0.75823 | 0.75823 | 0.75823 | 0.0 | 5.37 Comm | 0.31326 | 0.31326 | 0.31326 | 0.0 | 2.22 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 0.8305 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262122 -235.59929 -235.59929 -122.04317 75.656123 53.56027 -495.3459 -235.59929 0 262200 -235.60594 -235.60594 -1.3587408 -0.20415034 -0.64708068 -3.2249915 -235.60594 0 262300 -235.60611 -235.60611 0.35734829 0.33541547 0.34678664 0.38984275 -235.60611 0 262400 -235.60611 -235.60611 0.37898067 0.096015753 0.86529699 0.17562926 -235.60611 0 262500 -235.60611 -235.60611 0.037626766 0.034411134 0.060841115 0.017628048 -235.60611 0 262600 -235.60611 -235.60611 -0.00061245621 -0.0015244908 0.0037195528 -0.0040324306 -235.60611 0 262700 -235.60611 -235.60611 -4.7434788e-05 -8.4053211e-05 3.6420747e-05 -9.4671899e-05 -235.60611 0 262800 -235.60611 -235.60611 -3.8472293e-06 -3.9716718e-06 -4.0538514e-06 -3.5161647e-06 -235.60611 0 262807 -235.60611 -235.60611 -3.2792678e-06 -3.3658606e-05 4.1756724e-05 -1.7935922e-05 -235.60611 0 Loop time of 13.8951 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.599291092 -235.606110361 -235.606110361 Force two-norm initial, final = 1.12724 1.23577e-07 Force max component initial, final = 1.07967 9.09829e-08 Final line search alpha, max atom move = 1 9.09829e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.05 | 12.05 | 12.05 | 0.0 | 86.72 Neigh | 0.77297 | 0.77297 | 0.77297 | 0.0 | 5.56 Comm | 0.34101 | 0.34101 | 0.34101 | 0.0 | 2.45 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.034322 | 0.034322 | 0.034322 | 0.0 | 0.25 Other | | 0.6964 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 111 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 : 262807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262807 -235.71654 -235.71654 -112.87149 43.210956 70.707813 -452.53323 -235.71654 0 262900 -235.72215 -235.72215 12.085132 -7.5601384 33.439613 10.375922 -235.72215 0 263000 -235.72236 -235.72236 2.6178528 2.2172445 3.8384263 1.7978878 -235.72236 0 263100 -235.72237 -235.72237 -1.0965282 1.1965793 -2.9986161 -1.4875478 -235.72237 0 263200 -235.72237 -235.72237 0.20757701 0.27227112 0.085314857 0.26514505 -235.72237 0 263300 -235.72237 -235.72237 -0.083731911 -0.03814195 -0.093171371 -0.11988241 -235.72237 0 263400 -235.72237 -235.72237 -0.064994681 -0.050012816 -0.080696153 -0.064275076 -235.72237 0 263500 -235.72237 -235.72237 -0.044029915 -0.045041037 -0.052242812 -0.034805895 -235.72237 0 263600 -235.72237 -235.72237 -0.031173904 0.043024231 -0.053721444 -0.082824497 -235.72237 0 263700 -235.72237 -235.72237 -0.040235299 -0.031658057 -0.042424542 -0.046623298 -235.72237 0 263800 -235.72237 -235.72237 -0.012089268 -0.0084366265 -0.0083982587 -0.01943292 -235.72237 0 263900 -235.72237 -235.72237 -0.006368562 -0.032524816 0.018767505 -0.005348375 -235.72237 0 264000 -235.72237 -235.72237 -0.0019501291 -0.029001774 0.023265833 -0.00011444635 -235.72237 0 264100 -235.72237 -235.72237 -0.00071015258 -0.00094523262 -0.0054621709 0.0042769458 -235.72237 0 264200 -235.72237 -235.72237 -0.00010146828 3.9517474e-05 -0.00019530283 -0.00014861948 -235.72237 0 264300 -235.72237 -235.72237 9.5011023e-08 1.0280595e-07 1.1382646e-07 6.8400664e-08 -235.72237 0 264380 -235.72237 -235.72237 1.0321315e-08 2.5347601e-08 8.1852279e-09 -2.5688845e-09 -235.72237 0 Loop time of 31.4163 on 1 procs for 1573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.71654488 -235.722369542 -235.722369542 Force two-norm initial, final = 1.02941 6.13657e-11 Force max component initial, final = 0.986004 5.52027e-11 Final line search alpha, max atom move = 1 5.52027e-11 Iterations, force evaluations = 1573 3146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.712 | 27.712 | 27.712 | 0.0 | 88.21 Neigh | 1.2798 | 1.2798 | 1.2798 | 0.0 | 4.07 Comm | 0.7059 | 0.7059 | 0.7059 | 0.0 | 2.25 Output | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.00 Modify | 0.0040536 | 0.0040536 | 0.0040536 | 0.0 | 0.01 Other | | 1.714 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 192 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264380 -235.81708 -235.81708 -96.382424 1.1833342 90.690331 -381.02094 -235.81708 0 264400 -235.82081 -235.82081 -4.864974 6.7297956 -14.394705 -6.9300123 -235.82081 0 264500 -235.82126 -235.82126 -5.2973108 -13.094461 -11.78881 8.9913389 -235.82126 0 264600 -235.82129 -235.82129 -0.73865428 -2.5791403 1.9770377 -1.6138603 -235.82129 0 264700 -235.82129 -235.82129 0.14864425 -0.03808687 0.1830442 0.30097543 -235.82129 0 264800 -235.82129 -235.82129 0.037279651 0.18632123 -0.047445517 -0.027036757 -235.82129 0 264900 -235.82129 -235.82129 -0.0028103061 0.0065799827 0.0003249911 -0.015335892 -235.82129 0 265000 -235.82129 -235.82129 -0.0005180648 0.011158119 -0.013689013 0.00097669964 -235.82129 0 265100 -235.82129 -235.82129 1.4821216e-05 0.00035956572 -0.00024811537 -6.6986697e-05 -235.82129 0 265200 -235.82129 -235.82129 -5.5231032e-08 -1.079512e-06 7.3363368e-07 1.8018523e-07 -235.82129 0 265299 -235.82129 -235.82129 8.3795442e-10 1.4914362e-10 -1.2538106e-09 3.6185303e-09 -235.82129 0 Loop time of 18.7247 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 = -235.817078533 -235.821289386 -235.821289386 Force two-norm initial, final = 0.876148 1.46076e-11 Force max component initial, final = 0.829926 7.88315e-12 Final line search alpha, max atom move = 1 7.88315e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.364 | 16.364 | 16.364 | 0.0 | 87.39 Neigh | 0.95702 | 0.95702 | 0.95702 | 0.0 | 5.11 Comm | 0.3631 | 0.3631 | 0.3631 | 0.0 | 1.94 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.019043 | 0.019043 | 0.019043 | 0.0 | 0.10 Other | | 1.021 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 265299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265299 -235.89298 -235.89298 -72.357723 -46.283132 112.45341 -283.24345 -235.89298 0 265300 -235.89312 -235.89312 45.969745 30.186739 73.429864 34.292632 -235.89312 0 265400 -235.89534 -235.89534 -2.8925892 0.005237189 -7.5697657 -1.1132391 -235.89534 0 265500 -235.89536 -235.89536 1.1841208 2.7926903 1.1323984 -0.37272632 -235.89536 0 265600 -235.89536 -235.89536 0.41896829 0.25157549 0.45672696 0.54860241 -235.89536 0 265700 -235.89536 -235.89536 -0.13633525 -1.1022312 0.54640334 0.14682212 -235.89536 0 265800 -235.89536 -235.89536 -0.025999172 0.0017384862 -0.092641957 0.012905954 -235.89536 0 265900 -235.89536 -235.89536 -0.070317064 -0.05150877 -0.086140412 -0.073302011 -235.89536 0 266000 -235.89536 -235.89536 0.031899122 -0.0024233984 0.038452205 0.059668558 -235.89536 0 266100 -235.89536 -235.89536 -9.7297813e-06 -9.6559019e-06 -1.0646782e-05 -8.8866604e-06 -235.89536 0 266200 -235.89536 -235.89536 -2.4139355e-09 2.6811192e-07 5.2390235e-07 -7.9925608e-07 -235.89536 0 266250 -235.89536 -235.89536 1.0684535e-08 -2.4569742e-09 1.1115845e-08 2.3394735e-08 -235.89536 0 Loop time of 19.0161 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.89297692 -235.895360615 -235.895360615 Force two-norm initial, final = 0.687871 5.84216e-11 Force max component initial, final = 0.616791 5.09516e-11 Final line search alpha, max atom move = 1 5.09516e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 88.84 Neigh | 0.82287 | 0.82287 | 0.82287 | 0.0 | 4.33 Comm | 0.34539 | 0.34539 | 0.34539 | 0.0 | 1.82 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.035154 | 0.035154 | 0.035154 | 0.0 | 0.18 Other | | 0.9177 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 112 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 : 266250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266250 -235.93876 -235.93876 -43.997725 -95.7463 132.53807 -168.78495 -235.93876 0 266300 -235.93962 -235.93962 -2.1696399 -3.1132201 -6.9227322 3.5270325 -235.93962 0 266400 -235.93966 -235.93966 0.28643957 3.7405007 -7.8432509 4.9620689 -235.93966 0 266500 -235.93966 -235.93966 -0.21882085 1.5241512 -1.0296858 -1.1509279 -235.93966 0 266600 -235.93966 -235.93966 -0.16784982 0.47957233 -0.11337913 -0.86974266 -235.93966 0 266700 -235.93966 -235.93966 -0.018868664 -0.13591196 0.0076367655 0.071669204 -235.93966 0 266800 -235.93966 -235.93966 0.10098963 0.071791263 0.10781723 0.1233604 -235.93966 0 266900 -235.93966 -235.93966 0.0064272332 -0.040258531 0.027169454 0.032370777 -235.93966 0 267000 -235.93966 -235.93966 0.0020178065 0.003048222 0.00042021802 0.0025849793 -235.93966 0 267100 -235.93966 -235.93966 1.1933777e-06 5.1888793e-06 -3.340001e-06 1.7312547e-06 -235.93966 0 267148 -235.93966 -235.93966 7.8810908e-06 1.5335838e-05 1.2994723e-06 7.0079622e-06 -235.93966 0 Loop time of 18.307 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.938756139 -235.939664782 -235.939664782 Force two-norm initial, final = 0.519738 3.68658e-08 Force max component initial, final = 0.367478 3.33901e-08 Final line search alpha, max atom move = 1 3.33901e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 86.37 Neigh | 1.02 | 1.02 | 1.02 | 0.0 | 5.57 Comm | 0.47593 | 0.47593 | 0.47593 | 0.0 | 2.60 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.01 Other | | 0.9972 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267148 -235.95307 -235.95307 -13.861548 -138.92697 148.04511 -50.702778 -235.95307 0 267200 -235.95325 -235.95325 1.7002427 2.6129918 1.4336584 1.054078 -235.95325 0 267300 -235.95326 -235.95326 0.16447856 -0.26146824 -0.19604684 0.95095078 -235.95326 0 267400 -235.95326 -235.95326 -0.1300589 -0.096545371 0.25595965 -0.54959097 -235.95326 0 267500 -235.95326 -235.95326 0.080603687 -0.023985635 -0.13740137 0.40319807 -235.95326 0 267600 -235.95326 -235.95326 -0.021162416 0.041335066 -0.031143971 -0.073678344 -235.95326 0 267700 -235.95326 -235.95326 0.070399752 0.12775316 0.049673512 0.033772579 -235.95326 0 267749 -235.95326 -235.95326 -0.015460706 -0.027717823 -9.3077963e-05 -0.018571217 -235.95326 0 Loop time of 11.8055 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 = -235.953073632 -235.953257379 -235.953257379 Force two-norm initial, final = 0.456683 9.24123e-05 Force max component initial, final = 0.322288 6.0353e-05 Final line search alpha, max atom move = 1 6.0353e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 90.87 Neigh | 0.23873 | 0.23873 | 0.23873 | 0.0 | 2.02 Comm | 0.26164 | 0.26164 | 0.26164 | 0.0 | 2.22 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.02 Other | | 0.5747 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267749 -235.9392 -235.9392 13.28502 -171.43374 156.56117 54.727628 -235.9392 0 267800 -235.93941 -235.93941 -0.61039064 -0.15352392 -2.1579368 0.48028877 -235.93941 0 267900 -235.93942 -235.93942 0.084819815 -0.13548662 0.40844438 -0.018498311 -235.93942 0 268000 -235.93942 -235.93942 0.10282312 -0.20499027 0.12326894 0.39019069 -235.93942 0 268100 -235.93942 -235.93942 0.038105366 -0.00641796 -0.019130134 0.13986419 -235.93942 0 268200 -235.93942 -235.93942 0.073044961 0.11667203 0.030724206 0.071738645 -235.93942 0 268300 -235.93942 -235.93942 -0.074945026 0.050819057 -0.067817927 -0.20783621 -235.93942 0 268400 -235.93942 -235.93942 -0.00050254374 0.0006244715 0.00048038177 -0.0026124845 -235.93942 0 268500 -235.93942 -235.93942 -1.5060335e-06 1.4187669e-05 1.4559781e-05 -3.3265551e-05 -235.93942 0 268600 -235.93942 -235.93942 -1.9879458e-08 -7.6095215e-09 -1.7293583e-08 -3.4735268e-08 -235.93942 0 268645 -235.93942 -235.93942 -1.4763563e-09 -2.0578066e-09 -1.7251725e-09 -6.4608967e-10 -235.93942 0 Loop time of 17.4678 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 = -235.939202433 -235.939416354 -235.939416354 Force two-norm initial, final = 0.520309 8.32758e-12 Force max component initial, final = 0.373191 4.48114e-12 Final line search alpha, max atom move = 1 4.48114e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.885 | 15.885 | 15.885 | 0.0 | 90.94 Neigh | 0.23372 | 0.23372 | 0.23372 | 0.0 | 1.34 Comm | 0.21985 | 0.21985 | 0.21985 | 0.0 | 1.26 Output | 0.016763 | 0.016763 | 0.016763 | 0.0 | 0.10 Modify | 0.0026257 | 0.0026257 | 0.0026257 | 0.0 | 0.02 Other | | 1.11 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268645 -235.89742 -235.89742 42.107076 1.6533165 -37.656761 162.32467 -235.89742 0 268700 -235.89814 -235.89814 0.52003549 -4.612077 0.18751462 5.9846688 -235.89814 0 268800 -235.89817 -235.89817 1.0618098 0.95322525 1.0214985 1.2107056 -235.89817 0 268900 -235.89817 -235.89817 -0.1204287 0.14527417 -0.067516149 -0.43904413 -235.89817 0 269000 -235.89817 -235.89817 -0.093242902 -0.19420736 -0.10259482 0.017073472 -235.89817 0 269100 -235.89817 -235.89817 -0.0013845134 -0.015183083 -0.019306496 0.030336039 -235.89817 0 269200 -235.89817 -235.89817 -0.071837253 -0.12867217 -0.080737968 -0.0061016211 -235.89817 0 269300 -235.89817 -235.89817 0.017028464 0.017239803 0.026193138 0.007652451 -235.89817 0 269400 -235.89817 -235.89817 5.6887853e-05 -0.00075822814 -0.00085969684 0.0017885885 -235.89817 0 269500 -235.89817 -235.89817 -6.6270906e-07 7.4374464e-07 4.2987043e-07 -3.1617423e-06 -235.89817 0 269599 -235.89817 -235.89817 6.3626337e-08 9.5381647e-08 8.4899765e-08 1.05976e-08 -235.89817 0 Loop time of 18.7246 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.897423833 -235.898171752 -235.898171752 Force two-norm initial, final = 0.373036 2.81746e-10 Force max component initial, final = 0.353373 2.07664e-10 Final line search alpha, max atom move = 1 2.07664e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.835 | 16.835 | 16.835 | 0.0 | 89.91 Neigh | 0.51678 | 0.51678 | 0.51678 | 0.0 | 2.76 Comm | 0.4258 | 0.4258 | 0.4258 | 0.0 | 2.27 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 0.01 Other | | 0.9442 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 269599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269599 -235.85483 -235.85483 43.061581 -183.89912 142.24859 170.83527 -235.85483 0 269600 -235.85497 -235.85497 -39.674597 -52.157479 -1.7446168 -65.121696 -235.85497 0 269700 -235.85574 -235.85574 5.7987585 -0.22299322 -4.3425547 21.961823 -235.85574 0 269800 -235.85575 -235.85575 0.13989987 0.070720078 0.14036574 0.20861378 -235.85575 0 269900 -235.85575 -235.85575 0.28822701 -0.10687835 0.22360324 0.74795615 -235.85575 0 269975 -235.85575 -235.85575 0.015023957 0.021150427 0.017170355 0.0067510885 -235.85575 0 Loop time of 7.75898 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.854825514 -235.855745732 -235.855745732 Force two-norm initial, final = 0.63474 9.06505e-05 Force max component initial, final = 0.40038 4.60689e-05 Final line search alpha, max atom move = 1 4.60689e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5492 | 6.5492 | 6.5492 | 0.0 | 84.41 Neigh | 0.50789 | 0.50789 | 0.50789 | 0.0 | 6.55 Comm | 0.13902 | 0.13902 | 0.13902 | 0.0 | 1.79 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.01 Other | | 0.5616 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 269975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269975 -235.80056 -235.80056 55.780031 -186.35613 134.62338 219.07285 -235.80056 0 270000 -235.80181 -235.80181 -4.1719188 -5.5566544 -3.092554 -3.8665479 -235.80181 0 270100 -235.80195 -235.80195 2.1127945 3.8823158 1.6663159 0.78975177 -235.80195 0 270200 -235.80195 -235.80195 0.39126501 0.79949873 0.46608379 -0.091787487 -235.80195 0 270300 -235.80195 -235.80195 0.16530315 0.14857236 -0.30178978 0.64912687 -235.80195 0 270400 -235.80195 -235.80195 -0.036537976 -0.14050528 -0.021881904 0.052773259 -235.80195 0 270500 -235.80195 -235.80195 0.06395199 0.12821629 0.16980527 -0.10616559 -235.80195 0 270598 -235.80195 -235.80195 -0.0035458094 -0.0081722596 -0.003008652 0.00054348337 -235.80195 0 Loop time of 12.5031 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.800563094 -235.801954173 -235.801954173 Force two-norm initial, final = 0.701057 1.93902e-05 Force max component initial, final = 0.477016 1.78026e-05 Final line search alpha, max atom move = 1 1.78026e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 87.48 Neigh | 0.51157 | 0.51157 | 0.51157 | 0.0 | 4.09 Comm | 0.24396 | 0.24396 | 0.24396 | 0.0 | 1.95 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.018123 | 0.018123 | 0.018123 | 0.0 | 0.14 Other | | 0.7911 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270598 -235.74285 -235.74285 58.82021 -177.16948 120.3146 233.31551 -235.74285 0 270600 -235.74302 -235.74302 15.996346 35.943665 22.494792 -10.449418 -235.74302 0 270700 -235.74438 -235.74438 -2.7585384 1.5814606 -3.988986 -5.8680898 -235.74438 0 270800 -235.74439 -235.74439 0.3333525 1.5823908 -0.69891627 0.11658301 -235.74439 0 270900 -235.74439 -235.74439 0.01248939 0.084748517 -0.028943454 -0.018336892 -235.74439 0 271000 -235.74439 -235.74439 0.02805018 0.021414507 0.039266022 0.023470011 -235.74439 0 271100 -235.74439 -235.74439 8.8025513e-05 7.0646731e-05 8.6848976e-05 0.00010658083 -235.74439 0 271200 -235.74439 -235.74439 1.4326273e-05 2.2195781e-05 1.0093792e-05 1.0689247e-05 -235.74439 0 271296 -235.74439 -235.74439 -5.2061934e-10 2.0439742e-09 -6.7335211e-11 -3.538497e-09 -235.74439 0 Loop time of 13.9959 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 = -235.742846149 -235.744389443 -235.744389443 Force two-norm initial, final = 0.700673 2.48232e-11 Force max component initial, final = 0.508099 7.70511e-12 Final line search alpha, max atom move = 1 7.70511e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.45 | 12.45 | 12.45 | 0.0 | 88.96 Neigh | 0.52482 | 0.52482 | 0.52482 | 0.0 | 3.75 Comm | 0.2543 | 0.2543 | 0.2543 | 0.0 | 1.82 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.018382 | 0.018382 | 0.018382 | 0.0 | 0.13 Other | | 0.7478 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 271296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271296 -235.68808 -235.68808 56.919679 -155.45673 102.4219 223.79387 -235.68808 0 271300 -235.6889 -235.6889 -169.37429 -242.76107 -267.46152 2.0997209 -235.6889 0 271400 -235.68947 -235.68947 0.64118587 -1.6102517 2.4042841 1.1295252 -235.68947 0 271500 -235.68947 -235.68947 -0.37890245 -0.65587262 0.12347411 -0.60430883 -235.68947 0 271600 -235.68947 -235.68947 0.25468524 0.49112653 -0.16352802 0.4364572 -235.68947 0 271700 -235.68947 -235.68947 0.15900948 0.069305794 0.17736312 0.23035954 -235.68947 0 271800 -235.68947 -235.68947 0.090667988 0.019499705 0.065344535 0.18715972 -235.68947 0 271900 -235.68947 -235.68947 0.024977934 0.00036439043 -0.011557448 0.08612686 -235.68947 0 272000 -235.68947 -235.68947 0.00089945277 -0.028056596 -0.030720551 0.061475505 -235.68947 0 272100 -235.68947 -235.68947 -8.6687084e-05 -0.00031826909 0.00012905233 -7.084449e-05 -235.68947 0 272200 -235.68947 -235.68947 -1.1605759e-09 -4.6813543e-10 1.1801109e-08 -1.4814701e-08 -235.68947 0 272275 -235.68947 -235.68947 1.1378167e-10 -5.7912447e-09 -8.6205438e-09 1.4753134e-08 -235.68947 0 Loop time of 19.2026 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.688082406 -235.689467577 -235.689467577 Force two-norm initial, final = 0.644915 4.17296e-11 Force max component initial, final = 0.487436 3.21303e-11 Final line search alpha, max atom move = 1 3.21303e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.414 | 17.414 | 17.414 | 0.0 | 90.68 Neigh | 0.33828 | 0.33828 | 0.33828 | 0.0 | 1.76 Comm | 0.34278 | 0.34278 | 0.34278 | 0.0 | 1.79 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.019122 | 0.019122 | 0.019122 | 0.0 | 0.10 Other | | 1.088 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272275 -235.64109 -235.64109 48.82646 -128.26876 81.257035 193.4911 -235.64109 0 272300 -235.64204 -235.64204 -12.733705 -2.4330532 -30.884415 -4.883646 -235.64204 0 272400 -235.64211 -235.64211 0.73972406 1.8548688 -4.7372895 5.1015929 -235.64211 0 272500 -235.64212 -235.64212 0.53256856 1.0433495 -0.15996938 0.71432555 -235.64212 0 272600 -235.64212 -235.64212 0.019900176 -0.25048453 0.70330163 -0.39311657 -235.64212 0 272700 -235.64212 -235.64212 0.049021254 -0.11471344 -0.29401578 0.55579298 -235.64212 0 272800 -235.64212 -235.64212 -0.011061835 0.035605078 -0.061431237 -0.0073593458 -235.64212 0 272900 -235.64212 -235.64212 -0.036338703 -0.025070696 -0.032003095 -0.051942317 -235.64212 0 273000 -235.64212 -235.64212 -0.013036385 -0.0056794321 -0.014495698 -0.018934024 -235.64212 0 273100 -235.64212 -235.64212 -0.0023310596 -0.0021594141 -0.0015126491 -0.0033211156 -235.64212 0 273148 -235.64212 -235.64212 -0.0039982547 -0.0064394201 -0.0043389025 -0.0012164416 -235.64212 0 Loop time of 17.3191 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.641094295 -235.642116624 -235.642116624 Force two-norm initial, final = 0.545336 2.78814e-05 Force max component initial, final = 0.421497 1.40319e-05 Final line search alpha, max atom move = 1 1.40319e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.375 | 15.375 | 15.375 | 0.0 | 88.77 Neigh | 0.56166 | 0.56166 | 0.56166 | 0.0 | 3.24 Comm | 0.30743 | 0.30743 | 0.30743 | 0.0 | 1.78 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.01 Other | | 1.072 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273148 -235.60527 -235.60527 37.66408 -94.736771 59.08572 148.64329 -235.60527 0 273200 -235.60583 -235.60583 4.3787839 4.4661131 4.3546332 4.3156056 -235.60583 0 273300 -235.60586 -235.60586 0.4881512 0.50445961 1.1359937 -0.17599974 -235.60586 0 273400 -235.60587 -235.60587 1.5035401 1.4351209 1.4564629 1.6190366 -235.60587 0 273500 -235.60587 -235.60587 0.20614752 0.30688471 0.22253235 0.089025499 -235.60587 0 273600 -235.60587 -235.60587 0.0046546726 -0.060103604 0.030251318 0.043816304 -235.60587 0 273700 -235.60587 -235.60587 0.0047418843 0.018687809 0.037571284 -0.042033439 -235.60587 0 273800 -235.60587 -235.60587 -0.014377897 -0.015872833 0.025207304 -0.052468162 -235.60587 0 273900 -235.60587 -235.60587 0.0034319197 0.0049009313 0.0041797535 0.0012150743 -235.60587 0 273916 -235.60587 -235.60587 0.0002438092 0.00056738331 0.0016027605 -0.0014387162 -235.60587 0 Loop time of 15.5926 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.605265951 -235.605866165 -235.605866165 Force two-norm initial, final = 0.412442 1.14233e-05 Force max component initial, final = 0.323843 3.49196e-06 Final line search alpha, max atom move = 1 3.49196e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.764 | 13.764 | 13.764 | 0.0 | 88.27 Neigh | 0.6843 | 0.6843 | 0.6843 | 0.0 | 4.39 Comm | 0.33972 | 0.33972 | 0.33972 | 0.0 | 2.18 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.018409 | 0.018409 | 0.018409 | 0.0 | 0.12 Other | | 0.7854 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273916 -235.58275 -235.58275 22.928172 -59.645457 35.887707 92.542266 -235.58275 0 274000 -235.58298 -235.58298 -0.92985 6.1945721 -4.0672765 -4.9168456 -235.58298 0 274100 -235.58299 -235.58299 0.15539011 0.18288996 0.13683819 0.14644218 -235.58299 0 274200 -235.58299 -235.58299 0.074040818 0.031714472 -0.14638735 0.33679534 -235.58299 0 274300 -235.58299 -235.58299 -0.067486226 -0.070243343 -0.1017856 -0.030429733 -235.58299 0 274400 -235.58299 -235.58299 -0.013405365 -0.021761269 -0.0042593124 -0.014195513 -235.58299 0 274500 -235.58299 -235.58299 -0.00022125021 0.00048551907 -0.0014867327 0.00033746298 -235.58299 0 274600 -235.58299 -235.58299 -3.7077055e-05 5.3267436e-06 -0.00020746006 9.0902155e-05 -235.58299 0 274700 -235.58299 -235.58299 1.1321513e-09 -7.248883e-10 2.9426192e-09 1.1787231e-09 -235.58299 0 274800 -235.58299 -235.58299 -1.6440962e-10 -4.4462753e-10 -9.8148862e-11 4.9547541e-11 -235.58299 0 274888 -235.58299 -235.58299 3.8908745e-10 4.873172e-10 6.8122384e-10 -1.2786741e-12 -235.58299 0 Loop time of 18.9088 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.582746696 -235.582987456 -235.582987456 Force two-norm initial, final = 0.257099 2.48638e-12 Force max component initial, final = 0.201639 1.48433e-12 Final line search alpha, max atom move = 1 1.48433e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.108 | 17.108 | 17.108 | 0.0 | 90.48 Neigh | 0.20837 | 0.20837 | 0.20837 | 0.0 | 1.10 Comm | 0.38763 | 0.38763 | 0.38763 | 0.0 | 2.05 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0026264 | 0.0026264 | 0.0026264 | 0.0 | 0.01 Other | | 1.201 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 274888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274888 -235.57476 -235.57476 8.5719785 -20.669267 12.749563 33.63564 -235.57476 0 274900 -235.57479 -235.57479 -1.7029777 -4.9200139 -1.0655919 0.87667277 -235.57479 0 275000 -235.57479 -235.57479 -0.74284498 0.20761516 -2.0470937 -0.38905644 -235.57479 0 275100 -235.57479 -235.57479 -0.043355531 -0.048954184 -0.039584021 -0.041528389 -235.57479 0 275200 -235.57479 -235.57479 -0.0041248373 0.0025805336 -0.0087113352 -0.0062437104 -235.57479 0 275300 -235.57479 -235.57479 7.5131207e-08 -1.2599855e-05 1.2421881e-05 4.0336784e-07 -235.57479 0 275387 -235.57479 -235.57479 -2.2235704e-08 -2.6159566e-08 -1.6215537e-08 -2.4332009e-08 -235.57479 0 Loop time of 9.64388 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.574755882 -235.574794202 -235.574794202 Force two-norm initial, final = 0.0925049 1.09473e-10 Force max component initial, final = 0.0732927 5.7005e-11 Final line search alpha, max atom move = 1 5.7005e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.843 | 8.843 | 8.843 | 0.0 | 91.70 Neigh | 0.067545 | 0.067545 | 0.067545 | 0.0 | 0.70 Comm | 0.23455 | 0.23455 | 0.23455 | 0.0 | 2.43 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.017511 | 0.017511 | 0.017511 | 0.0 | 0.18 Other | | 0.481 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275387 -235.5817 -235.5817 -7.254746 17.051323 -10.266075 -28.549485 -235.5817 0 275400 -235.58172 -235.58172 1.9888578 1.3156223 3.1228983 1.5280526 -235.58172 0 275500 -235.58173 -235.58173 -0.040125236 0.077852919 -0.22966179 0.031433163 -235.58173 0 275600 -235.58173 -235.58173 0.10627703 -0.13348543 0.22013258 0.23218393 -235.58173 0 275700 -235.58173 -235.58173 0.078450951 0.034724176 0.12966923 0.070959446 -235.58173 0 275800 -235.58173 -235.58173 -0.021133843 -0.18125276 0.27337114 -0.15551991 -235.58173 0 275900 -235.58173 -235.58173 -0.0011022834 0.0028869322 -0.0051458514 -0.0010479309 -235.58173 0 276000 -235.58173 -235.58173 -4.2433898e-05 -1.7659276e-05 -1.5042961e-05 -9.4599457e-05 -235.58173 0 276100 -235.58173 -235.58173 1.2958461e-07 -8.5785967e-07 -7.4785416e-06 8.7251551e-06 -235.58173 0 276200 -235.58173 -235.58173 -4.5422452e-09 -8.2781612e-08 3.4370248e-08 3.4784628e-08 -235.58173 0 276300 -235.58173 -235.58173 1.3461155e-09 1.7900433e-10 2.1321181e-09 1.7272243e-09 -235.58173 0 276386 -235.58173 -235.58173 -7.6864111e-10 -3.9165167e-10 -1.4862007e-09 -4.2807096e-10 -235.58173 0 Loop time of 19.1821 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.581698333 -235.581727408 -235.581727408 Force two-norm initial, final = 0.0777049 3.79668e-12 Force max component initial, final = 0.0622113 3.23851e-12 Final line search alpha, max atom move = 1 3.23851e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.489 | 17.489 | 17.489 | 0.0 | 91.17 Neigh | 0.078501 | 0.078501 | 0.078501 | 0.0 | 0.41 Comm | 0.58961 | 0.58961 | 0.58961 | 0.0 | 3.07 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0025239 | 0.0025239 | 0.0025239 | 0.0 | 0.01 Other | | 1.022 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276386 -235.60319 -235.60319 -22.145329 54.168052 -33.128326 -87.475714 -235.60319 0 276400 -235.60336 -235.60336 7.4861349 -11.455077 22.304066 11.609415 -235.60336 0 276500 -235.6034 -235.6034 0.63274796 -0.2786423 1.1892306 0.98765552 -235.6034 0 276600 -235.6034 -235.6034 0.31519244 0.66017191 -0.32157574 0.60698115 -235.6034 0 276700 -235.6034 -235.6034 0.055472951 0.84154274 -0.061421947 -0.61370194 -235.6034 0 276800 -235.6034 -235.6034 -0.15576494 -0.39844996 -0.077552666 0.0087078179 -235.6034 0 276900 -235.6034 -235.6034 -0.011354992 -0.0034332531 0.021108267 -0.051739989 -235.6034 0 277000 -235.6034 -235.6034 -0.0018176673 -0.013601898 0.0068520099 0.0012968863 -235.6034 0 277100 -235.6034 -235.6034 3.4914679e-05 0.00048555493 -0.00098410977 0.00060329887 -235.6034 0 277160 -235.6034 -235.6034 3.6938698e-08 -2.175617e-05 -1.6511575e-05 3.8378561e-05 -235.6034 0 Loop time of 15.1188 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.603188555 -235.603403688 -235.603403688 Force two-norm initial, final = 0.239953 1.11046e-07 Force max component initial, final = 0.190612 8.36305e-08 Final line search alpha, max atom move = 1 8.36305e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 91.85 Neigh | 0.16494 | 0.16494 | 0.16494 | 0.0 | 1.09 Comm | 0.34315 | 0.34315 | 0.34315 | 0.0 | 2.27 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.01 Other | | 0.721 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 277160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277160 -235.63805 -235.63805 -35.408499 89.34569 -55.138013 -140.43317 -235.63805 0 277200 -235.63857 -235.63857 -3.4798444 3.2723741 -2.5912553 -11.120652 -235.63857 0 277300 -235.6386 -235.6386 0.85377638 0.24636959 1.6133295 0.70163008 -235.6386 0 277400 -235.6386 -235.6386 0.37297761 0.25896724 0.61182749 0.24813809 -235.6386 0 277500 -235.6386 -235.6386 0.27775799 0.014079676 0.2817728 0.53742151 -235.6386 0 277600 -235.6386 -235.6386 0.19654117 0.35852103 0.22045272 0.010649764 -235.6386 0 277700 -235.6386 -235.6386 0.16213853 0.33872745 0.21694204 -0.0692539 -235.6386 0 277800 -235.6386 -235.6386 0.10292489 0.20632666 0.11676273 -0.014314712 -235.6386 0 277900 -235.6386 -235.6386 -0.010608035 -0.0014872656 -0.0098283702 -0.020508471 -235.6386 0 278000 -235.6386 -235.6386 -0.00017971941 -0.00011309119 -0.00022866797 -0.00019739907 -235.6386 0 278100 -235.6386 -235.6386 -2.2350295e-07 -3.1126572e-07 7.3916602e-07 -1.0984091e-06 -235.6386 0 278138 -235.6386 -235.6386 2.2349499e-07 3.2199768e-07 3.397891e-07 8.6981827e-09 -235.6386 0 Loop time of 19.114 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.638047569 -235.638600066 -235.638600066 Force two-norm initial, final = 0.388988 1.03017e-09 Force max component initial, final = 0.305989 7.40346e-10 Final line search alpha, max atom move = 1 7.40346e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.362 | 17.362 | 17.362 | 0.0 | 90.83 Neigh | 0.28965 | 0.28965 | 0.28965 | 0.0 | 1.52 Comm | 0.3804 | 0.3804 | 0.3804 | 0.0 | 1.99 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 0.01 Other | | 1.079 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 278138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278138 -235.68416 -235.68416 -47.097473 119.9557 -76.779676 -184.46845 -235.68416 0 278200 -235.68509 -235.68509 -4.9072677 -4.1168631 -0.17549671 -10.429443 -235.68509 0 278300 -235.68512 -235.68512 -0.19430558 -0.44484536 0.71446437 -0.85253574 -235.68512 0 278400 -235.68512 -235.68512 -0.15662148 -0.3698779 -0.29060713 0.19062059 -235.68512 0 278500 -235.68512 -235.68512 -0.012915623 -0.048053018 -0.2909454 0.30025155 -235.68512 0 278600 -235.68512 -235.68512 -0.024758359 -0.027721237 -0.021697982 -0.024855856 -235.68512 0 278700 -235.68512 -235.68512 -0.0012177558 -0.0017295668 0.0031201841 -0.0050438847 -235.68512 0 278800 -235.68512 -235.68512 0.00043900381 0.00038072882 0.00053059448 0.00040568813 -235.68512 0 278900 -235.68512 -235.68512 1.8339471e-05 1.7935127e-05 1.8281242e-05 1.8802045e-05 -235.68512 0 278997 -235.68512 -235.68512 -4.6267271e-09 -3.2937785e-09 -3.8106068e-09 -6.775796e-09 -235.68512 0 Loop time of 16.9786 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.684156595 -235.685120065 -235.685120065 Force two-norm initial, final = 0.516726 2.08768e-11 Force max component initial, final = 0.401898 1.47633e-11 Final line search alpha, max atom move = 1 1.47633e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.122 | 15.122 | 15.122 | 0.0 | 89.07 Neigh | 0.45598 | 0.45598 | 0.45598 | 0.0 | 2.69 Comm | 0.40168 | 0.40168 | 0.40168 | 0.0 | 2.37 Output | 0.016657 | 0.016657 | 0.016657 | 0.0 | 0.10 Modify | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 0.01 Other | | 0.9799 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278997 -235.73826 -235.73826 -54.27102 146.65854 -96.383851 -213.08774 -235.73826 0 279000 -235.73843 -235.73843 8.95309 -49.4569 103.40405 -27.087881 -235.73843 0 279100 -235.73956 -235.73956 1.5797037 6.736198 -4.4061861 2.4090992 -235.73956 0 279200 -235.73958 -235.73958 0.74899686 2.5185315 0.87487284 -1.1464137 -235.73958 0 279300 -235.73958 -235.73958 0.23665098 -0.77302135 1.29991 0.18306434 -235.73958 0 279400 -235.73958 -235.73958 -0.072949397 -0.019117801 -0.16282091 -0.036909484 -235.73958 0 279500 -235.73958 -235.73958 -0.16749318 -0.13587706 -0.14423134 -0.22237115 -235.73958 0 279600 -235.73958 -235.73958 0.074060699 0.093531635 0.088403729 0.040246733 -235.73958 0 279700 -235.73958 -235.73958 0.005947365 0.012989705 0.014870268 -0.010017878 -235.73958 0 279800 -235.73958 -235.73958 4.1776833e-06 -4.1422205e-05 2.8754883e-06 5.1079766e-05 -235.73958 0 279826 -235.73958 -235.73958 0.00031497278 0.00050469394 0.00053403697 -9.3812561e-05 -235.73958 0 Loop time of 17.0304 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.738264583 -235.739581279 -235.739581279 Force two-norm initial, final = 0.611613 1.66436e-06 Force max component initial, final = 0.46419 1.16334e-06 Final line search alpha, max atom move = 1 1.16334e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.758 | 14.758 | 14.758 | 0.0 | 86.66 Neigh | 0.88744 | 0.88744 | 0.88744 | 0.0 | 5.21 Comm | 0.43645 | 0.43645 | 0.43645 | 0.0 | 2.56 Output | 0.032992 | 0.032992 | 0.032992 | 0.0 | 0.19 Modify | 0.018568 | 0.018568 | 0.018568 | 0.0 | 0.11 Other | | 0.8965 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 134 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 : 279826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279826 -235.7957 -235.7957 -57.297967 167.13663 -113.21838 -225.81215 -235.7957 0 279900 -235.79717 -235.79717 -21.966599 2.861792 -45.77813 -22.983458 -235.79717 0 280000 -235.7972 -235.7972 -0.71413833 -0.39502629 -0.62281629 -1.1245724 -235.7972 0 280100 -235.7972 -235.7972 -0.38493563 -0.7020369 0.2356206 -0.68839058 -235.7972 0 280200 -235.7972 -235.7972 -0.79186698 -1.1429405 -0.91524423 -0.31741622 -235.7972 0 280300 -235.7972 -235.7972 -0.059130039 -0.044282392 -0.035481084 -0.097626641 -235.7972 0 280400 -235.7972 -235.7972 0.00099137995 -0.0004070497 -0.00030600858 0.0036871981 -235.7972 0 280441 -235.7972 -235.7972 -0.00022194638 -0.00070033633 -0.00080827374 0.00084277094 -235.7972 0 Loop time of 12.6707 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.795704586 -235.797199437 -235.797199437 Force two-norm initial, final = 0.670138 3.22924e-06 Force max component initial, final = 0.491837 1.83581e-06 Final line search alpha, max atom move = 1 1.83581e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 87.42 Neigh | 0.64138 | 0.64138 | 0.64138 | 0.0 | 5.06 Comm | 0.23786 | 0.23786 | 0.23786 | 0.0 | 1.88 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 0.7131 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280441 -235.85032 -235.85032 -53.360788 178.6778 -127.45317 -211.30699 -235.85032 0 280500 -235.85165 -235.85165 -3.8387771 -1.0803069 -6.4330628 -4.0029616 -235.85165 0 280600 -235.85169 -235.85169 2.6486065 6.0953163 2.6178735 -0.76737018 -235.85169 0 280700 -235.85169 -235.85169 0.14040473 0.49496278 -0.13708556 0.06333695 -235.85169 0 280800 -235.85169 -235.85169 -0.045883049 0.016270173 -0.44797826 0.29405894 -235.85169 0 280900 -235.85169 -235.85169 0.076598312 0.007524864 0.074301436 0.14796864 -235.85169 0 281000 -235.85169 -235.85169 0.040453855 0.059331186 0.045163254 0.016867124 -235.85169 0 281100 -235.85169 -235.85169 -0.0055246393 0.0046408731 -0.016381864 -0.0048329276 -235.85169 0 281200 -235.85169 -235.85169 -0.0050743741 -0.0032075394 -0.007302237 -0.004713346 -235.85169 0 281300 -235.85169 -235.85169 -2.65424e-07 -6.3008521e-07 -3.2259213e-07 1.5640536e-07 -235.85169 0 281400 -235.85169 -235.85169 2.1838264e-09 5.6789321e-09 9.8077217e-10 -1.0822491e-10 -235.85169 0 281500 -235.85169 -235.85169 -3.5589952e-10 -1.2917865e-09 -4.9303573e-10 7.171237e-10 -235.85169 0 281569 -235.85169 -235.85169 -5.306016e-10 -3.3886794e-10 -8.1452014e-10 -4.384167e-10 -235.85169 0 Loop time of 22.346 on 1 procs for 1128 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.850322449 -235.851691292 -235.851691292 Force two-norm initial, final = 0.672767 2.47089e-12 Force max component initial, final = 0.460174 1.77395e-12 Final line search alpha, max atom move = 1 1.77395e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.138 | 20.138 | 20.138 | 0.0 | 90.12 Neigh | 0.48501 | 0.48501 | 0.48501 | 0.0 | 2.17 Comm | 0.41663 | 0.41663 | 0.41663 | 0.0 | 1.86 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.00 Modify | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.09 Other | | 1.286 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281569 -235.89459 -235.89459 -42.213094 178.99077 -136.6134 -169.01666 -235.89459 0 281600 -235.89545 -235.89545 0.12314642 -3.9710881 13.183157 -8.8426294 -235.89545 0 281700 -235.89552 -235.89552 -1.1697316 -4.3225518 2.1137147 -1.3003576 -235.89552 0 281800 -235.89553 -235.89553 -0.6241147 -2.1002361 0.42275529 -0.19486332 -235.89553 0 281900 -235.89553 -235.89553 -0.061844582 0.82289647 -0.66450293 -0.34392728 -235.89553 0 282000 -235.89553 -235.89553 0.0085131145 -0.12465776 0.13757698 0.012620125 -235.89553 0 282100 -235.89553 -235.89553 -0.17016045 -0.19101017 -0.23722186 -0.082249317 -235.89553 0 282200 -235.89553 -235.89553 0.033037683 -0.17482235 0.092302565 0.18163283 -235.89553 0 282300 -235.89553 -235.89553 -0.024032964 -0.031114435 0.012855583 -0.05384004 -235.89553 0 282400 -235.89553 -235.89553 0.037590316 0.042446059 0.041577665 0.028747224 -235.89553 0 282500 -235.89553 -235.89553 0.023177699 0.021059503 0.025607645 0.02286595 -235.89553 0 282600 -235.89553 -235.89553 0.0084801327 0.021498799 0.045148935 -0.041207335 -235.89553 0 282686 -235.89553 -235.89553 -0.014111326 -0.0043250257 -0.016955893 -0.02105306 -235.89553 0 Loop time of 22.8254 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.894585081 -235.895531191 -235.895531191 Force two-norm initial, final = 0.619672 6.05308e-05 Force max component initial, final = 0.389743 4.58455e-05 Final line search alpha, max atom move = 1 4.58455e-05 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 87.83 Neigh | 1.071 | 1.071 | 1.071 | 0.0 | 4.69 Comm | 0.40411 | 0.40411 | 0.40411 | 0.0 | 1.77 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.019395 | 0.019395 | 0.019395 | 0.0 | 0.08 Other | | 1.284 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 152 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 : 282686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282686 -235.92034 -235.92034 -23.568059 166.02254 -139.6977 -97.029012 -235.92034 0 282700 -235.92067 -235.92067 -22.094536 -49.528615 4.9514815 -21.706475 -235.92067 0 282800 -235.92073 -235.92073 0.064040494 0.76598553 -1.1083921 0.5345281 -235.92073 0 282900 -235.92073 -235.92073 -0.31369833 -0.23205909 -0.20628441 -0.50275149 -235.92073 0 283000 -235.92073 -235.92073 -0.28515737 -0.22980214 -0.44915664 -0.17651333 -235.92073 0 283100 -235.92073 -235.92073 -0.00093317769 -0.14881172 0.06445105 0.081561135 -235.92073 0 283200 -235.92073 -235.92073 0.0010419159 0.016624014 -0.018924681 0.0054264148 -235.92073 0 283300 -235.92073 -235.92073 0.0031538641 0.0067577681 -0.0052848063 0.0079886305 -235.92073 0 283400 -235.92073 -235.92073 -0.0013963839 -0.0014822615 -0.0014774295 -0.0012294608 -235.92073 0 283500 -235.92073 -235.92073 -1.2961228e-07 -3.24217e-06 4.3723204e-06 -1.5189872e-06 -235.92073 0 283600 -235.92073 -235.92073 1.6970381e-08 1.5383035e-08 1.1332455e-08 2.4195654e-08 -235.92073 0 283700 -235.92073 -235.92073 1.6961167e-09 1.2482486e-09 5.2793254e-09 -1.4392239e-09 -235.92073 0 283711 -235.92073 -235.92073 -4.8697414e-10 -1.09593e-09 5.0612602e-10 -8.7111847e-10 -235.92073 0 Loop time of 20.2906 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.920338598 -235.920729819 -235.920729819 Force two-norm initial, final = 0.52028 3.8707e-12 Force max component initial, final = 0.361461 2.38516e-12 Final line search alpha, max atom move = 1 2.38516e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.493 | 18.493 | 18.493 | 0.0 | 91.14 Neigh | 0.23474 | 0.23474 | 0.23474 | 0.0 | 1.16 Comm | 0.47854 | 0.47854 | 0.47854 | 0.0 | 2.36 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.0029604 | 0.0029604 | 0.0029604 | 0.0 | 0.01 Other | | 1.081 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 283711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283711 -235.92008 -235.92008 0.62647111 138.03571 -136.36934 0.2130414 -235.92008 0 283800 -235.92018 -235.92018 0.1644292 0.51428595 0.77691647 -0.79791482 -235.92018 0 283900 -235.92018 -235.92018 -0.19286207 -0.90274553 -0.2933094 0.61746871 -235.92018 0 284000 -235.92018 -235.92018 -0.42906771 -0.42219553 -0.31990482 -0.54510278 -235.92018 0 284100 -235.92018 -235.92018 -0.23388785 -0.010061072 -0.24834912 -0.44325336 -235.92018 0 284200 -235.92018 -235.92018 -0.028841263 -0.084959762 0.12642444 -0.12798846 -235.92018 0 284300 -235.92018 -235.92018 0.019694321 0.15859143 -0.024615709 -0.074892762 -235.92018 0 284400 -235.92018 -235.92018 0.040323575 0.0079897455 0.10013315 0.012847832 -235.92018 0 284500 -235.92018 -235.92018 -0.0054505898 -0.006766061 0.0042172436 -0.013802952 -235.92018 0 284570 -235.92018 -235.92018 -0.0020593005 -0.0069487032 -0.0047093476 0.0054801492 -235.92018 0 Loop time of 16.8088 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.920082041 -235.920184291 -235.920184291 Force two-norm initial, final = 0.422769 2.18807e-05 Force max component initial, final = 0.300511 1.5124e-05 Final line search alpha, max atom move = 1 1.5124e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 92.23 Neigh | 0.1412 | 0.1412 | 0.1412 | 0.0 | 0.84 Comm | 0.40119 | 0.40119 | 0.40119 | 0.0 | 2.39 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.11 Other | | 0.7446 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284570 -235.88899 -235.88899 31.70634 99.861425 -125.41326 120.67085 -235.88899 0 284600 -235.88944 -235.88944 -14.509904 -22.969597 -5.43087 -15.129246 -235.88944 0 284700 -235.88947 -235.88947 1.2708019 3.5196565 0.40633895 -0.11358965 -235.88947 0 284800 -235.88948 -235.88948 1.1384189 1.9714837 1.0464144 0.39735852 -235.88948 0 284900 -235.88948 -235.88948 0.071034718 0.28998856 0.046638642 -0.12352305 -235.88948 0 285000 -235.88948 -235.88948 -0.019525019 0.021937852 -0.052958524 -0.027554384 -235.88948 0 285100 -235.88948 -235.88948 -0.012436139 -0.026871561 0.012270527 -0.022707383 -235.88948 0 285200 -235.88948 -235.88948 0.0004857631 0.0053069308 -0.0035859102 -0.00026373123 -235.88948 0 285229 -235.88948 -235.88948 -0.0076053981 -0.0060567267 -0.012136476 -0.0046229913 -235.88948 0 Loop time of 13.1526 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.888994545 -235.889478954 -235.889478954 Force two-norm initial, final = 0.441924 3.4727e-05 Force max component initial, final = 0.273032 2.64294e-05 Final line search alpha, max atom move = 1 2.64294e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.913 | 11.913 | 11.913 | 0.0 | 90.58 Neigh | 0.31835 | 0.31835 | 0.31835 | 0.0 | 2.42 Comm | 0.18588 | 0.18588 | 0.18588 | 0.0 | 1.41 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0017965 | 0.0017965 | 0.0017965 | 0.0 | 0.01 Other | | 0.733 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285229 -235.82657 -235.82657 63.211725 52.169887 -108.68503 246.15032 -235.82657 0 285300 -235.82818 -235.82818 8.9302069 20.996626 -12.855303 18.649298 -235.82818 0 285400 -235.82828 -235.82828 -1.3005411 -1.9289322 -0.32669999 -1.6459911 -235.82828 0 285500 -235.82828 -235.82828 -0.34403747 0.33057405 -0.21226097 -1.1504255 -235.82828 0 285600 -235.82828 -235.82828 -0.092484747 -0.19742352 -0.27686376 0.19683304 -235.82828 0 285700 -235.82828 -235.82828 0.11724251 0.094183646 0.3108973 -0.053353424 -235.82828 0 285800 -235.82828 -235.82828 -0.004673514 -0.01247089 -0.03932914 0.037779488 -235.82828 0 285900 -235.82828 -235.82828 -0.026597581 -0.030047218 -0.018241789 -0.031503737 -235.82828 0 285981 -235.82828 -235.82828 0.0012044076 0.0012163898 0.0012467827 0.0011500505 -235.82828 0 Loop time of 15.5643 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.826569214 -235.828279061 -235.828279061 Force two-norm initial, final = 0.611196 5.52275e-06 Force max component initial, final = 0.535924 2.71537e-06 Final line search alpha, max atom move = 1 2.71537e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.659 | 13.659 | 13.659 | 0.0 | 87.76 Neigh | 0.80638 | 0.80638 | 0.80638 | 0.0 | 5.18 Comm | 0.37991 | 0.37991 | 0.37991 | 0.0 | 2.44 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 0.02 Other | | 0.716 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 106 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 : 285981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285981 -235.73689 -235.73689 91.870168 2.5709143 -89.842932 362.88252 -235.73689 0 286000 -235.73984 -235.73984 -20.152594 23.061866 -120.75931 37.23966 -235.73984 0 286100 -235.7404 -235.7404 -0.51311045 0.34198942 -2.1853016 0.30398085 -235.7404 0 286200 -235.74041 -235.74041 0.19399637 -0.0054757296 0.51662567 0.070839176 -235.74041 0 286300 -235.74041 -235.74041 -0.0058359644 -0.58963875 0.46138477 0.11074608 -235.74041 0 286400 -235.74041 -235.74041 0.11484401 0.41049206 0.37061168 -0.4365717 -235.74041 0 286500 -235.74041 -235.74041 0.011982938 0.0056885672 -0.0094077956 0.039668041 -235.74041 0 286600 -235.74041 -235.74041 0.0016316903 0.0030879065 0.00242831 -0.00062114557 -235.74041 0 286700 -235.74041 -235.74041 1.0332608e-05 -9.6640102e-05 8.8920597e-05 3.871733e-05 -235.74041 0 286800 -235.74041 -235.74041 1.1900346e-08 -1.8036805e-07 -1.7501715e-07 3.9108624e-07 -235.74041 0 286900 -235.74041 -235.74041 2.7897154e-08 5.1514541e-08 3.1863177e-08 3.1374419e-10 -235.74041 0 286957 -235.74041 -235.74041 1.332818e-09 6.2274934e-10 2.228425e-09 1.1472796e-09 -235.74041 0 Loop time of 19.8066 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.736885444 -235.740405909 -235.740405909 Force two-norm initial, final = 0.836426 6.47625e-12 Force max component initial, final = 0.790197 4.85409e-12 Final line search alpha, max atom move = 1 4.85409e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.628 | 17.628 | 17.628 | 0.0 | 89.00 Neigh | 0.6576 | 0.6576 | 0.6576 | 0.0 | 3.32 Comm | 0.37199 | 0.37199 | 0.37199 | 0.0 | 1.88 Output | 0.010997 | 0.010997 | 0.010997 | 0.0 | 0.06 Modify | 0.019272 | 0.019272 | 0.019272 | 0.0 | 0.10 Other | | 1.119 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 286957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286957 -235.62743 -235.62743 113.27384 -44.71451 -70.08632 454.62234 -235.62743 0 287000 -235.63242 -235.63242 -9.3317013 -15.023721 1.446315 -14.417698 -235.63242 0 287100 -235.63276 -235.63276 -0.084467973 0.25989132 -0.23656003 -0.27673521 -235.63276 0 287200 -235.63276 -235.63276 -1.1008844 -2.9788098 -0.97470329 0.65085997 -235.63276 0 287300 -235.63276 -235.63276 -0.064820784 -0.73176362 -0.22612903 0.7634303 -235.63276 0 287400 -235.63276 -235.63276 0.016260191 0.12338812 -0.013136185 -0.061471358 -235.63276 0 287500 -235.63276 -235.63276 0.013038765 0.012596085 -0.0060458179 0.032566029 -235.63276 0 287600 -235.63276 -235.63276 -0.010743773 -0.0029465294 -0.01171086 -0.017573928 -235.63276 0 287700 -235.63276 -235.63276 0.00029967326 -0.00056686535 -0.00085430973 0.0023201949 -235.63276 0 287800 -235.63276 -235.63276 0.00019369821 0.00017617574 0.00020608637 0.0001988325 -235.63276 0 287900 -235.63276 -235.63276 1.0628908e-06 2.2447228e-06 4.92751e-06 -3.9835605e-06 -235.63276 0 288000 -235.63276 -235.63276 -1.4853954e-08 -1.2814858e-08 1.253461e-07 -1.5709311e-07 -235.63276 0 288033 -235.63276 -235.63276 -1.6042237e-08 -7.8185732e-08 9.9669021e-08 -6.961e-08 -235.63276 0 Loop time of 21.7156 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.627430728 -235.6327634 -235.6327634 Force two-norm initial, final = 1.0345 3.48778e-10 Force max component initial, final = 0.990192 2.17155e-10 Final line search alpha, max atom move = 1 2.17155e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.353 | 19.353 | 19.353 | 0.0 | 89.12 Neigh | 0.59036 | 0.59036 | 0.59036 | 0.0 | 2.72 Comm | 0.51656 | 0.51656 | 0.51656 | 0.0 | 2.38 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.00 Modify | 0.0031383 | 0.0031383 | 0.0031383 | 0.0 | 0.01 Other | | 1.252 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 288033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288033 -235.50695 -235.50695 127.40894 -82.15226 -51.605805 515.98488 -235.50695 0 288100 -235.51336 -235.51336 5.7483161 0.096614328 11.067333 6.0810005 -235.51336 0 288200 -235.51356 -235.51356 0.33330485 1.5564121 -1.6008392 1.0443417 -235.51356 0 288300 -235.51357 -235.51357 -0.3062897 0.12114682 -0.48496814 -0.55504778 -235.51357 0 288400 -235.51357 -235.51357 0.024390516 0.019822474 0.027114642 0.026234431 -235.51357 0 288500 -235.51357 -235.51357 0.0041194095 0.0081728753 -0.0071377047 0.011323058 -235.51357 0 288600 -235.51357 -235.51357 5.3610277e-06 1.0364582e-06 7.3347496e-06 7.7118754e-06 -235.51357 0 288700 -235.51357 -235.51357 1.4453216e-07 -9.5730185e-08 8.2035118e-07 -2.9102451e-07 -235.51357 0 288800 -235.51357 -235.51357 7.5862424e-09 1.9172918e-08 4.1083366e-10 3.1749758e-09 -235.51357 0 288826 -235.51357 -235.51357 3.1074735e-10 2.0523412e-09 1.6818127e-09 -2.8019119e-09 -235.51357 0 Loop time of 16.5576 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 = -235.506945662 -235.513574648 -235.513574648 Force two-norm initial, final = 1.17475 9.65968e-12 Force max component initial, final = 1.12417 6.10338e-12 Final line search alpha, max atom move = 1 6.10338e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.219 | 14.219 | 14.219 | 0.0 | 85.88 Neigh | 0.98411 | 0.98411 | 0.98411 | 0.0 | 5.94 Comm | 0.53683 | 0.53683 | 0.53683 | 0.0 | 3.24 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0024078 | 0.0024078 | 0.0024078 | 0.0 | 0.01 Other | | 0.8146 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288826 -235.38364 -235.38364 132.904 -108.05367 -36.234767 543.00043 -235.38364 0 288900 -235.39061 -235.39061 -4.6685957 -1.2251488 -5.2865065 -7.4941318 -235.39061 0 289000 -235.39077 -235.39077 0.44715663 0.57270852 0.3665963 0.40216506 -235.39077 0 289100 -235.39077 -235.39077 0.16185764 0.20474845 0.40124343 -0.12041896 -235.39077 0 289200 -235.39077 -235.39077 -0.75826493 -0.5263528 -0.74394606 -1.0044959 -235.39077 0 289300 -235.39077 -235.39077 -0.0026233316 -0.0047751669 0.0005945627 -0.0036893907 -235.39077 0 289400 -235.39077 -235.39077 -0.00031910451 -0.00021421042 -0.00041707866 -0.00032602447 -235.39077 0 289433 -235.39077 -235.39077 9.9377072e-05 2.2580432e-05 0.00015295691 0.00012259387 -235.39077 0 Loop time of 12.6469 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383639938 -235.39077068 -235.39077068 Force two-norm initial, final = 1.24085 9.77022e-07 Force max component initial, final = 1.18343 3.33464e-07 Final line search alpha, max atom move = 1 3.33464e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 86.69 Neigh | 0.68738 | 0.68738 | 0.68738 | 0.0 | 5.44 Comm | 0.20491 | 0.20491 | 0.20491 | 0.0 | 1.62 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 0.7888 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289433 -235.26418 -235.26418 131.4076 -121.80154 -23.859421 539.88376 -235.26418 0 289500 -235.27087 -235.27087 -16.127239 -1.2621924 -32.922033 -14.197492 -235.27087 0 289600 -235.27104 -235.27104 1.4385629 3.2951928 2.4446389 -1.424143 -235.27104 0 289700 -235.27104 -235.27104 -0.09989882 0.067902422 -0.042946366 -0.32465252 -235.27104 0 289800 -235.27104 -235.27104 0.097247393 0.056724443 0.26344957 -0.02843183 -235.27104 0 289900 -235.27105 -235.27105 0.030205459 -0.082467339 0.12115531 0.051928409 -235.27105 0 290000 -235.27105 -235.27105 0.00010229094 -0.0053188071 -0.0027591044 0.0083847843 -235.27105 0 290100 -235.27105 -235.27105 -0.0010538394 -0.00015206981 -0.0028908179 -0.00011863058 -235.27105 0 290200 -235.27105 -235.27105 -0.00014642105 -0.00036058982 6.7500374e-05 -0.00014617371 -235.27105 0 290300 -235.27105 -235.27105 1.6075443e-07 1.7913951e-07 -1.5317958e-07 4.5630337e-07 -235.27105 0 290400 -235.27105 -235.27105 -3.6002874e-09 -4.2761583e-09 -3.4496375e-09 -3.0750664e-09 -235.27105 0 290407 -235.27105 -235.27105 3.1061662e-09 5.4828663e-09 1.499594e-09 2.3360382e-09 -235.27105 0 Loop time of 20.0626 on 1 procs for 974 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264180496 -235.271045049 -235.271045049 Force two-norm initial, final = 1.23833 1.39071e-11 Force max component initial, final = 1.17707 1.19608e-11 Final line search alpha, max atom move = 1 1.19608e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.579 | 17.579 | 17.579 | 0.0 | 87.62 Neigh | 1.0704 | 1.0704 | 1.0704 | 0.0 | 5.34 Comm | 0.45296 | 0.45296 | 0.45296 | 0.0 | 2.26 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.019049 | 0.019049 | 0.019049 | 0.0 | 0.09 Other | | 0.9406 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 142 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 : 290407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290407 -235.15347 -235.15347 124.34563 -124.45399 -14.540652 512.03153 -235.15347 0 290500 -235.15942 -235.15942 -2.3300183 -6.3091624 0.12836073 -0.80925334 -235.15942 0 290600 -235.15952 -235.15952 -0.053875021 -0.13646269 -0.14994038 0.12477801 -235.15952 0 290700 -235.15952 -235.15952 0.089573065 0.51774053 -0.46890421 0.21988288 -235.15952 0 290800 -235.15952 -235.15952 0.043241368 0.063004113 0.028120613 0.038599379 -235.15952 0 290900 -235.15952 -235.15952 0.030153535 0.019802289 -0.016434488 0.087092802 -235.15952 0 290997 -235.15952 -235.15952 0.00036369968 -0.0090846654 0.00025384856 0.0099219159 -235.15952 0 Loop time of 12.4107 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 = -235.153469941 -235.159518747 -235.159518747 Force two-norm initial, final = 1.17784 2.97248e-05 Force max component initial, final = 1.11676 2.16376e-05 Final line search alpha, max atom move = 1 2.16376e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 85.28 Neigh | 0.80745 | 0.80745 | 0.80745 | 0.0 | 6.51 Comm | 0.30761 | 0.30761 | 0.30761 | 0.0 | 2.48 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017815 | 0.017815 | 0.017815 | 0.0 | 0.14 Other | | 0.6936 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 122 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 : 290997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290997 -235.05496 -235.05496 111.22081 -119.01757 -8.5974118 461.2774 -235.05496 0 291000 -235.05591 -235.05591 31.8813 47.143686 -342.17341 390.67363 -235.05591 0 291100 -235.0598 -235.0598 0.89012381 0.9853974 1.5233289 0.16164516 -235.0598 0 291200 -235.05984 -235.05984 0.41684032 0.27966346 0.92892673 0.041930768 -235.05984 0 291300 -235.05984 -235.05984 0.12107396 -0.24796335 0.26420024 0.34698499 -235.05984 0 291400 -235.05984 -235.05984 0.027789009 -0.055972266 0.028304928 0.11103437 -235.05984 0 291500 -235.05984 -235.05984 -0.034498046 -0.038808239 0.066959023 -0.13164492 -235.05984 0 291600 -235.05984 -235.05984 -0.0052159423 -0.0038527122 -0.022807584 0.011012469 -235.05984 0 291700 -235.05984 -235.05984 -0.036346085 0.0080928172 -0.020135437 -0.096995634 -235.05984 0 291800 -235.05984 -235.05984 0.00017722326 0.00017969633 2.916564e-05 0.00032280781 -235.05984 0 291900 -235.05984 -235.05984 -4.8335767e-06 -3.7821445e-05 4.6078104e-05 -2.2757389e-05 -235.05984 0 292000 -235.05984 -235.05984 4.8666775e-07 2.9294376e-07 1.4995679e-07 1.0171027e-06 -235.05984 0 292017 -235.05984 -235.05984 8.6291986e-08 3.5952016e-08 5.0577826e-08 1.7234612e-07 -235.05984 0 Loop time of 20.5333 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.054964482 -235.059837526 -235.059837526 Force two-norm initial, final = 1.0645 4.0016e-10 Force max component initial, final = 1.00643 3.75999e-10 Final line search alpha, max atom move = 1 3.75999e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.393 | 18.393 | 18.393 | 0.0 | 89.58 Neigh | 0.57466 | 0.57466 | 0.57466 | 0.0 | 2.80 Comm | 0.33726 | 0.33726 | 0.33726 | 0.0 | 1.64 Output | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.00 Modify | 0.0030055 | 0.0030055 | 0.0030055 | 0.0 | 0.01 Other | | 1.225 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292017 -234.9708 -234.9708 96.061998 -107.55605 -4.2419721 399.98402 -234.9708 0 292100 -234.97437 -234.97437 -1.3284301 -1.8986974 -2.540286 0.45369313 -234.97437 0 292200 -234.97441 -234.97441 0.068468779 0.00031015543 0.35135017 -0.14625399 -234.97441 0 292300 -234.97441 -234.97441 0.051612877 0.018859526 0.14558185 -0.0096027423 -234.97441 0 292400 -234.97441 -234.97441 0.0015632052 -0.042062831 0.046840269 -8.7822942e-05 -234.97441 0 292500 -234.97441 -234.97441 0.001028998 -0.0012246854 0.004363833 -5.2153519e-05 -234.97441 0 292600 -234.97441 -234.97441 2.3484838e-06 3.5388335e-05 -1.5692016e-05 -1.2650867e-05 -234.97441 0 292647 -234.97441 -234.97441 2.0217626e-06 8.4586709e-06 8.2391453e-07 -3.2172977e-06 -234.97441 0 Loop time of 12.9183 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.970796247 -234.974412885 -234.974412885 Force two-norm initial, final = 0.925137 2.29499e-08 Force max component initial, final = 0.872998 1.84697e-08 Final line search alpha, max atom move = 1 1.84697e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.471 | 11.471 | 11.471 | 0.0 | 88.80 Neigh | 0.57196 | 0.57196 | 0.57196 | 0.0 | 4.43 Comm | 0.18896 | 0.18896 | 0.18896 | 0.0 | 1.46 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 0.6842 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292647 -234.90236 -234.90236 78.455234 -90.914884 -1.7186686 327.99925 -234.90236 0 292700 -234.9047 -234.9047 8.540829 8.7377526 13.402977 3.4817576 -234.9047 0 292800 -234.90478 -234.90478 0.75754013 1.3944604 0.62316244 0.25499755 -234.90478 0 292900 -234.90478 -234.90478 0.49480716 0.55497954 0.28418422 0.64525771 -234.90478 0 293000 -234.90478 -234.90478 0.084763492 0.34621551 -0.1775353 0.085610267 -234.90478 0 293100 -234.90478 -234.90478 -0.0039006376 -0.19836298 0.12531447 0.061346591 -234.90478 0 293200 -234.90478 -234.90478 -0.0083816528 -0.018264362 -0.0030936023 -0.003786994 -234.90478 0 293300 -234.90478 -234.90478 -0.0048598641 -0.0085223966 -0.0027109831 -0.0033462126 -234.90478 0 293400 -234.90478 -234.90478 -0.00060466091 -0.0011534811 -0.0012489219 0.00058842029 -234.90478 0 293500 -234.90478 -234.90478 -5.5271271e-07 8.6769991e-06 -1.0176953e-05 -1.5818448e-07 -234.90478 0 293600 -234.90478 -234.90478 1.7900606e-09 1.8894781e-07 -9.9541006e-08 -8.4036621e-08 -234.90478 0 293700 -234.90478 -234.90478 -6.7194104e-09 -3.4334403e-09 -1.1567914e-08 -5.1568774e-09 -234.90478 0 293702 -234.90478 -234.90478 -5.2793521e-10 -3.5032875e-10 1.8283328e-09 -3.0618097e-09 -234.90478 0 Loop time of 21.1783 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.90235571 -234.904776817 -234.904776817 Force two-norm initial, final = 0.760111 9.84451e-12 Force max component initial, final = 0.7161 6.68434e-12 Final line search alpha, max atom move = 1 6.68434e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.904 | 18.904 | 18.904 | 0.0 | 89.26 Neigh | 0.56747 | 0.56747 | 0.56747 | 0.0 | 2.68 Comm | 0.45491 | 0.45491 | 0.45491 | 0.0 | 2.15 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.019251 | 0.019251 | 0.019251 | 0.0 | 0.09 Other | | 1.232 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293702 -234.85043 -234.85043 59.734548 -70.882075 -0.43058233 250.5163 -234.85043 0 293800 -234.85184 -234.85184 0.30073843 -0.96083105 -0.26596075 2.1290071 -234.85184 0 293900 -234.85184 -234.85184 0.49224044 0.74868448 -0.59610683 1.3241437 -234.85184 0 294000 -234.85184 -234.85184 0.088259558 0.20636021 -0.26026515 0.31868361 -234.85184 0 294100 -234.85184 -234.85184 0.0378557 0.097574775 0.045576545 -0.029584218 -234.85184 0 294200 -234.85184 -234.85184 0.021316621 0.012151251 -0.042138349 0.093936962 -234.85184 0 294300 -234.85184 -234.85184 0.013110499 0.035689541 0.012171537 -0.0085295797 -234.85184 0 294400 -234.85184 -234.85184 -0.0078807542 -0.0066828333 0.01283606 -0.029795489 -234.85184 0 294500 -234.85184 -234.85184 2.0110253e-05 0.0013035982 -0.00080446036 -0.00043880706 -234.85184 0 294600 -234.85184 -234.85184 2.8043692e-07 4.6470436e-06 -1.4916013e-06 -2.3141315e-06 -234.85184 0 294700 -234.85184 -234.85184 1.9089247e-07 -1.206412e-06 1.7305754e-07 1.6060319e-06 -234.85184 0 294800 -234.85184 -234.85184 -7.1445379e-09 -1.1157372e-09 -9.7462224e-09 -1.0571654e-08 -234.85184 0 294809 -234.85184 -234.85184 -6.2224657e-09 -5.1820012e-09 -8.1894339e-09 -5.295962e-09 -234.85184 0 Loop time of 22.2374 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.850431478 -234.851844853 -234.851844853 Force two-norm initial, final = 0.581352 2.42177e-11 Force max component initial, final = 0.547073 1.78866e-11 Final line search alpha, max atom move = 1 1.78866e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.833 | 19.833 | 19.833 | 0.0 | 89.19 Neigh | 0.6149 | 0.6149 | 0.6149 | 0.0 | 2.77 Comm | 0.55867 | 0.55867 | 0.55867 | 0.0 | 2.51 Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00 Modify | 0.019604 | 0.019604 | 0.019604 | 0.0 | 0.09 Other | | 1.21 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294809 -234.81547 -234.81547 39.748853 -48.641057 -0.10895253 167.99657 -234.81547 0 294900 -234.81611 -234.81611 -1.5736202 -2.8151826 -2.5566241 0.65094614 -234.81611 0 295000 -234.81612 -234.81612 -0.37610805 -0.074333164 -0.16831615 -0.88567482 -234.81612 0 295100 -234.81612 -234.81612 -0.43692177 -0.044921419 -0.060900398 -1.2049435 -234.81612 0 295200 -234.81612 -234.81612 -0.035764373 -0.017238842 -0.065771979 -0.024282298 -234.81612 0 295300 -234.81612 -234.81612 -0.019463377 0.043965298 -0.0067416334 -0.095613794 -234.81612 0 295400 -234.81612 -234.81612 -0.078114061 -0.0013738233 -0.023718978 -0.20924938 -234.81612 0 295500 -234.81612 -234.81612 0.006906809 0.060813536 0.016880673 -0.056973782 -234.81612 0 295600 -234.81612 -234.81612 0.0027412715 0.0025450139 -8.3368342e-05 0.0057621689 -234.81612 0 295700 -234.81612 -234.81612 -0.0021868193 2.3249352e-05 -0.004999723 -0.0015839843 -234.81612 0 295800 -234.81612 -234.81612 0.0002731262 0.00017449521 0.0004078502 0.0002370332 -234.81612 0 295900 -234.81612 -234.81612 1.7839394e-07 1.2593551e-08 -1.2311358e-06 1.7537241e-06 -234.81612 0 295972 -234.81612 -234.81612 -6.8553476e-09 -1.024903e-08 -6.116827e-09 -4.2001854e-09 -234.81612 0 Loop time of 22.9844 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.81547194 -234.81612034 -234.81612034 Force two-norm initial, final = 0.390672 4.38493e-11 Force max component initial, final = 0.366939 2.23901e-11 Final line search alpha, max atom move = 1 2.23901e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.899 | 20.899 | 20.899 | 0.0 | 90.93 Neigh | 0.36038 | 0.36038 | 0.36038 | 0.0 | 1.57 Comm | 0.49971 | 0.49971 | 0.49971 | 0.0 | 2.17 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.0032656 | 0.0032656 | 0.0032656 | 0.0 | 0.01 Other | | 1.221 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 295972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295972 -234.79768 -234.79768 20.148531 -25.031368 0.23940887 85.237551 -234.79768 0 296000 -234.79785 -234.79785 -2.7339128 -3.2397989 4.2783218 -9.2402614 -234.79785 0 296100 -234.79786 -234.79786 -0.66701508 -0.26489587 -1.099228 -0.63692132 -234.79786 0 296200 -234.79786 -234.79786 -0.16537552 -0.33717729 0.060464255 -0.21941354 -234.79786 0 296300 -234.79786 -234.79786 0.016203841 -0.22218826 -0.017861244 0.28866103 -234.79786 0 296400 -234.79786 -234.79786 -0.00077396153 0.009108473 0.0048204465 -0.016250804 -234.79786 0 296500 -234.79786 -234.79786 -0.0027723772 -0.0040820817 -0.0031518649 -0.0010831851 -234.79786 0 296600 -234.79786 -234.79786 -1.773594e-05 2.3037786e-06 -5.2185671e-05 -3.325927e-06 -234.79786 0 296700 -234.79786 -234.79786 -2.0889867e-06 -4.7207125e-07 -3.582044e-06 -2.2128449e-06 -234.79786 0 296800 -234.79786 -234.79786 1.132428e-09 -8.8592741e-12 9.3946075e-09 -5.9884644e-09 -234.79786 0 296872 -234.79786 -234.79786 7.1250857e-11 1.7601062e-10 1.9724473e-10 -1.5950277e-10 -234.79786 0 Loop time of 17.6253 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.797684441 -234.797862332 -234.797862332 Force two-norm initial, final = 0.198694 1.96875e-12 Force max component initial, final = 0.186201 4.8345e-13 Final line search alpha, max atom move = 1 4.8345e-13 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 90.99 Neigh | 0.30622 | 0.30622 | 0.30622 | 0.0 | 1.74 Comm | 0.39503 | 0.39503 | 0.39503 | 0.0 | 2.24 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.01 Other | | 0.8844 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 296872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296872 -234.79718 -234.79718 0.77609585 -1.0913516 0.60485789 2.8147813 -234.79718 0 296900 -234.79719 -234.79719 -0.28912654 -0.5753044 -0.18844519 -0.10363005 -234.79719 0 297000 -234.79719 -234.79719 -0.7591708 0.33247258 -0.72018807 -1.8897969 -234.79719 0 297100 -234.79719 -234.79719 0.10558839 0.34456139 -0.10387859 0.076082362 -234.79719 0 297200 -234.79719 -234.79719 0.0065589042 -0.035105894 0.037464989 0.017317617 -234.79719 0 297300 -234.79719 -234.79719 0.025108705 0.049332655 -0.020787101 0.04678056 -234.79719 0 297400 -234.79719 -234.79719 0.0005094702 -0.0021212747 0.0021185606 0.0015311247 -234.79719 0 297500 -234.79719 -234.79719 -9.1372779e-07 -2.3304406e-07 -1.0199843e-05 7.6917033e-06 -234.79719 0 297564 -234.79719 -234.79719 2.204072e-06 2.4389327e-06 2.0985822e-06 2.0747011e-06 -234.79719 0 Loop time of 13.418 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.797179655 -234.797191813 -234.797191813 Force two-norm initial, final = 0.0130366 8.74898e-09 Force max component initial, final = 0.00614929 5.32822e-09 Final line search alpha, max atom move = 1 5.32822e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 91.34 Neigh | 0.082472 | 0.082472 | 0.082472 | 0.0 | 0.61 Comm | 0.28636 | 0.28636 | 0.28636 | 0.0 | 2.13 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.13 Other | | 0.7751 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 297564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297564 -234.81398 -234.81398 -18.563303 22.640079 -0.17016037 -78.159826 -234.81398 0 297600 -234.81412 -234.81412 -1.4262552 -2.0885265 -0.65423981 -1.5359993 -234.81412 0 297700 -234.81413 -234.81413 -0.5344414 -0.40157611 -0.28769181 -0.91405626 -234.81413 0 297800 -234.81413 -234.81413 -0.34924878 -0.32175627 -0.47957451 -0.24641556 -234.81413 0 297900 -234.81413 -234.81413 -0.00026323819 -0.021533865 -0.34075599 0.36150014 -234.81413 0 298000 -234.81413 -234.81413 0.056036368 0.049999552 0.057412497 0.060697055 -234.81413 0 298100 -234.81413 -234.81413 0.063892749 0.16036314 0.03019181 0.0011232964 -234.81413 0 298200 -234.81413 -234.81413 0.011674505 0.02678786 -0.033090581 0.041326235 -234.81413 0 298300 -234.81413 -234.81413 0.0081537707 0.010074232 0.0045761533 0.009810927 -234.81413 0 298400 -234.81413 -234.81413 6.2541528e-05 -0.00077632612 0.00078567419 0.00017827651 -234.81413 0 298500 -234.81413 -234.81413 9.9084863e-05 0.00021285096 0.00027427015 -0.00018986652 -234.81413 0 298600 -234.81413 -234.81413 3.5003356e-06 1.7231059e-05 -5.9419378e-06 -7.8811393e-07 -234.81413 0 298700 -234.81413 -234.81413 -4.5394139e-08 -6.8239396e-08 -2.689917e-08 -4.104385e-08 -234.81413 0 298800 -234.81413 -234.81413 1.8616447e-09 2.4134177e-09 -1.5847983e-09 4.7563145e-09 -234.81413 0 298801 -234.81413 -234.81413 -8.8618248e-09 -5.4437843e-09 -1.5323112e-08 -5.8185778e-09 -234.81413 0 Loop time of 34.9502 on 1 procs for 1237 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 = -234.813977703 -234.81413092 -234.81413092 Force two-norm initial, final = 0.182005 3.85663e-11 Force max component initial, final = 0.170752 3.3474e-11 Final line search alpha, max atom move = 1 3.3474e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.236 | 32.236 | 32.236 | 0.0 | 92.23 Neigh | 0.18953 | 0.18953 | 0.18953 | 0.0 | 0.54 Comm | 0.51445 | 0.51445 | 0.51445 | 0.0 | 1.47 Output | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.00 Modify | 0.0035644 | 0.0035644 | 0.0035644 | 0.0 | 0.01 Other | | 2.006 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 298801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298801 -234.84797 -234.84797 -37.574253 44.953474 -0.20260695 -157.47363 -234.84797 0 298900 -234.84855 -234.84855 0.68747492 2.6891496 0.39929915 -1.026024 -234.84855 0 299000 -234.84856 -234.84856 -0.25315201 0.31250109 0.40131325 -1.4732704 -234.84856 0 299100 -234.84856 -234.84856 -0.0018752584 0.40865563 0.073610673 -0.48789208 -234.84856 0 299200 -234.84856 -234.84856 -0.13410234 -0.14837177 -0.60399706 0.35006182 -234.84856 0 299300 -234.84856 -234.84856 -0.024927932 0.032119689 -0.094875369 -0.012028116 -234.84856 0 299400 -234.84856 -234.84856 0.018084437 0.024031097 0.022683589 0.0075386244 -234.84856 0 299500 -234.84856 -234.84856 0.0036761308 0.0030456393 0.0062917406 0.0016910124 -234.84856 0 299600 -234.84856 -234.84856 -3.3926578e-06 -2.1640659e-06 -4.5028898e-06 -3.5110177e-06 -234.84856 0 299694 -234.84856 -234.84856 -7.887768e-08 -3.0759543e-07 -5.3080916e-07 6.0177155e-07 -234.84856 0 Loop time of 21.523 on 1 procs for 893 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 = -234.847966546 -234.848557292 -234.848557292 Force two-norm initial, final = 0.365776 1.94555e-09 Force max component initial, final = 0.344003 1.3146e-09 Final line search alpha, max atom move = 1 1.3146e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 87.98 Neigh | 0.97704 | 0.97704 | 0.97704 | 0.0 | 4.54 Comm | 0.34661 | 0.34661 | 0.34661 | 0.0 | 1.61 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 0.01 Other | | 1.261 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299694 -234.89891 -234.89891 -55.837904 65.492039 0.37463369 -233.38038 -234.89891 0 299700 -234.89979 -234.89979 -14.251673 5.3585269 -58.00798 9.8944341 -234.89979 0 299800 -234.9002 -234.9002 -4.3509657 -11.275971 -0.52899284 -1.2479333 -234.9002 0 299900 -234.90022 -234.90022 -0.066711675 -2.123787 0.81236311 1.1112888 -234.90022 0 300000 -234.90022 -234.90022 -0.040507648 -0.41978265 0.20527853 0.092981178 -234.90022 0 300100 -234.90022 -234.90022 -0.068888979 0.30310085 -0.16267551 -0.34709227 -234.90022 0 300200 -234.90022 -234.90022 -0.012374343 -0.0030209503 -0.038270251 0.0041681721 -234.90022 0 300300 -234.90022 -234.90022 0.002531532 0.0031538776 0.004107392 0.00033332629 -234.90022 0 300400 -234.90022 -234.90022 0.0032268062 0.0034851881 0.0034081026 0.0027871279 -234.90022 0 300500 -234.90022 -234.90022 2.5398303e-06 1.3240505e-06 2.8230093e-06 3.472431e-06 -234.90022 0 300600 -234.90022 -234.90022 2.039477e-08 7.644822e-10 2.4457818e-08 3.5962009e-08 -234.90022 0 300621 -234.90022 -234.90022 -1.1419633e-08 -1.3229966e-08 -1.3291374e-09 -1.9699796e-08 -234.90022 0 Loop time of 19.0679 on 1 procs for 927 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 = -234.898913619 -234.900216024 -234.900216024 Force two-norm initial, final = 0.541285 5.57794e-11 Force max component initial, final = 0.509757 4.30303e-11 Final line search alpha, max atom move = 1 4.30303e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.313 | 17.313 | 17.313 | 0.0 | 90.80 Neigh | 0.51842 | 0.51842 | 0.51842 | 0.0 | 2.72 Comm | 0.40148 | 0.40148 | 0.40148 | 0.0 | 2.11 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.00 Modify | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 0.01 Other | | 0.8314 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 300621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300621 -234.96639 -234.96639 -72.985934 83.662251 1.6355918 -304.25564 -234.96639 0 300700 -234.9686 -234.9686 -0.72870883 0.8023681 -0.090035714 -2.8984589 -234.9686 0 300800 -234.96863 -234.96863 -0.47191271 -0.57147823 -0.46150203 -0.38275787 -234.96863 0 300900 -234.96863 -234.96863 0.46201849 0.28660102 0.49881829 0.60063614 -234.96863 0 301000 -234.96863 -234.96863 0.037164795 0.44941737 -0.21586117 -0.12206181 -234.96863 0 301100 -234.96863 -234.96863 -0.23828589 0.12421719 -0.45209402 -0.38698083 -234.96863 0 301200 -234.96863 -234.96863 -0.057683697 -0.12556117 -0.1152276 0.067737675 -234.96863 0 301300 -234.96863 -234.96863 -0.071062497 -0.045352663 -0.15264374 -0.01519109 -234.96863 0 301400 -234.96863 -234.96863 -0.012199838 -0.010777239 -0.016666595 -0.0091556795 -234.96863 0 301500 -234.96863 -234.96863 -5.2724609e-06 2.1058353e-05 -4.7149635e-05 1.0273899e-05 -234.96863 0 301600 -234.96863 -234.96863 7.3834623e-05 0.00013593539 9.2364028e-05 -6.7955472e-06 -234.96863 0 301700 -234.96863 -234.96863 -4.84898e-08 -8.7167695e-07 1.4739237e-07 5.7881519e-07 -234.96863 0 301800 -234.96863 -234.96863 -6.7092548e-09 -1.4746505e-08 -1.456692e-08 9.18566e-09 -234.96863 0 301851 -234.96863 -234.96863 -6.1774604e-10 -7.6172613e-10 -7.7356972e-10 -3.1794227e-10 -234.96863 0 Loop time of 24.7037 on 1 procs for 1230 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 = -234.966389148 -234.968629321 -234.968629321 Force two-norm initial, final = 0.704637 6.42311e-12 Force max component initial, final = 0.664439 1.68901e-12 Final line search alpha, max atom move = 1 1.68901e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.313 | 22.313 | 22.313 | 0.0 | 90.32 Neigh | 0.48742 | 0.48742 | 0.48742 | 0.0 | 1.97 Comm | 0.51607 | 0.51607 | 0.51607 | 0.0 | 2.09 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.019586 | 0.019586 | 0.019586 | 0.0 | 0.08 Other | | 1.367 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 301851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301851 -235.04956 -235.04956 -88.743254 98.64871 3.6249246 -368.5034 -235.04956 0 301900 -235.05277 -235.05277 -4.3887525 23.145531 -0.16457741 -36.147211 -235.05277 0 302000 -235.05289 -235.05289 -1.6293289 -5.8538087 2.0411099 -1.075288 -235.05289 0 302100 -235.05291 -235.05291 0.29395716 -0.092070793 0.19380409 0.78013818 -235.05291 0 302200 -235.05291 -235.05291 1.5312071 0.31772079 0.8816132 3.3942872 -235.05291 0 302300 -235.05291 -235.05291 0.00092559669 0.09404532 0.049907843 -0.14117637 -235.05291 0 302400 -235.05291 -235.05291 -0.025466345 -0.028303952 -0.047185005 -0.00091007626 -235.05291 0 302500 -235.05291 -235.05291 0.010888278 0.021679151 -0.052454884 0.063440566 -235.05291 0 302600 -235.05291 -235.05291 0.00053226986 -0.00034250974 0.00063182003 0.0013074993 -235.05291 0 302700 -235.05291 -235.05291 1.27859e-05 2.6476825e-05 -2.1685291e-05 3.3566167e-05 -235.05291 0 302800 -235.05291 -235.05291 -7.9422372e-10 2.3036368e-08 1.2864028e-08 -3.8283067e-08 -235.05291 0 302900 -235.05291 -235.05291 1.450509e-09 -1.045445e-10 1.1218368e-08 -6.7622961e-09 -235.05291 0 303000 -235.05291 -235.05291 1.913689e-09 7.1739572e-09 5.441816e-09 -6.8747062e-09 -235.05291 0 303029 -235.05291 -235.05291 -4.1926009e-09 -4.2652433e-10 -7.4897729e-09 -4.6615055e-09 -235.05291 0 Loop time of 23.7955 on 1 procs for 1178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.049562355 -235.052907613 -235.052907613 Force two-norm initial, final = 0.85194 1.98124e-11 Force max component initial, final = 0.804546 1.63485e-11 Final line search alpha, max atom move = 1 1.63485e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.896 | 20.896 | 20.896 | 0.0 | 87.81 Neigh | 1.0526 | 1.0526 | 1.0526 | 0.0 | 4.42 Comm | 0.50222 | 0.50222 | 0.50222 | 0.0 | 2.11 Output | 0.01692 | 0.01692 | 0.01692 | 0.0 | 0.07 Modify | 0.0031242 | 0.0031242 | 0.0031242 | 0.0 | 0.01 Other | | 1.325 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 158 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 : 303029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303029 -235.14707 -235.14707 -102.36578 108.68392 7.0842171 -422.86549 -235.14707 0 303100 -235.15142 -235.15142 22.231948 -1.5468047 6.2004918 62.042157 -235.15142 0 303200 -235.15156 -235.15156 0.20908201 3.4904592 -2.2757869 -0.58742623 -235.15156 0 303300 -235.15157 -235.15157 -0.39143886 -2.4506284 0.49466812 0.78164373 -235.15157 0 303400 -235.15157 -235.15157 -0.74754557 -0.65526048 -0.4773459 -1.1100303 -235.15157 0 303500 -235.15157 -235.15157 -0.076741818 -0.027324123 -0.11163222 -0.091269115 -235.15157 0 303600 -235.15157 -235.15157 -0.0031218315 -0.001546452 -0.021011277 0.013192235 -235.15157 0 303700 -235.15157 -235.15157 -0.0058076824 -0.0042386093 -0.0084024259 -0.004782012 -235.15157 0 303800 -235.15157 -235.15157 -0.00015473661 0.00020493776 8.4092287e-05 -0.00075323988 -235.15157 0 303900 -235.15157 -235.15157 -1.8059903e-05 -2.9623964e-05 1.0142587e-06 -2.5570005e-05 -235.15157 0 304000 -235.15157 -235.15157 -8.5878803e-06 -8.1862512e-06 -3.7142922e-06 -1.3863098e-05 -235.15157 0 304100 -235.15157 -235.15157 -1.6564071e-06 2.5540518e-05 -2.3353836e-05 -7.1559032e-06 -235.15157 0 304156 -235.15157 -235.15157 -1.5376355e-08 -1.1975537e-08 -2.3187531e-08 -1.0965996e-08 -235.15157 0 Loop time of 22.6789 on 1 procs for 1127 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.147069093 -235.15157378 -235.15157378 Force two-norm initial, final = 0.975331 2.93498e-10 Force max component initial, final = 0.92296 6.96907e-11 Final line search alpha, max atom move = 1 6.96907e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.035 | 20.035 | 20.035 | 0.0 | 88.34 Neigh | 0.93198 | 0.93198 | 0.93198 | 0.0 | 4.11 Comm | 0.49216 | 0.49216 | 0.49216 | 0.0 | 2.17 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0029926 | 0.0029926 | 0.0029926 | 0.0 | 0.01 Other | | 1.216 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 304156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304156 -235.25672 -235.25672 -112.39898 113.4769 12.992182 -463.66602 -235.25672 0 304200 -235.26191 -235.26191 -19.033373 -30.08944 -24.937435 -2.0732426 -235.26191 0 304300 -235.26227 -235.26227 4.462008 5.8161842 6.2031134 1.3667264 -235.26227 0 304400 -235.26229 -235.26229 -1.1314345 -1.3905402 -1.6812761 -0.32248712 -235.26229 0 304500 -235.26229 -235.26229 0.098041338 0.53117316 -0.21411974 -0.022929412 -235.26229 0 304600 -235.26229 -235.26229 -0.0037262872 0.19401694 -0.11967348 -0.085522314 -235.26229 0 304700 -235.26229 -235.26229 -0.008634582 -0.047912289 0.032476254 -0.010467711 -235.26229 0 304800 -235.26229 -235.26229 -0.013136326 -0.039033197 -0.0085175266 0.0081417444 -235.26229 0 304900 -235.26229 -235.26229 -0.02458393 0.12134945 -0.14320779 -0.051893447 -235.26229 0 305000 -235.26229 -235.26229 -0.002419124 0.0014995816 -0.0034161922 -0.0053407614 -235.26229 0 305100 -235.26229 -235.26229 1.7663394e-06 -6.6758864e-05 -5.1131188e-05 0.00012318907 -235.26229 0 305200 -235.26229 -235.26229 8.319652e-08 6.6297275e-07 1.7503015e-07 -5.8841334e-07 -235.26229 0 305213 -235.26229 -235.26229 7.7353002e-08 5.728198e-08 1.4904547e-07 2.5731552e-08 -235.26229 0 Loop time of 21.4907 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256722905 -235.262294136 -235.262294136 Force two-norm initial, final = 1.06693 3.96153e-10 Force max component initial, final = 1.01167 3.25108e-10 Final line search alpha, max atom move = 1 3.25108e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.746 | 18.746 | 18.746 | 0.0 | 87.23 Neigh | 1.1357 | 1.1357 | 1.1357 | 0.0 | 5.28 Comm | 0.47175 | 0.47175 | 0.47175 | 0.0 | 2.20 Output | 0.016843 | 0.016843 | 0.016843 | 0.0 | 0.08 Modify | 0.018973 | 0.018973 | 0.018973 | 0.0 | 0.09 Other | | 1.101 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305213 -235.37518 -235.37518 -118.54511 110.69858 21.305454 -487.63938 -235.37518 0 305300 -235.38137 -235.38137 -8.2597645 -4.7045339 -9.7240518 -10.350708 -235.38137 0 305400 -235.38152 -235.38152 0.34923637 0.36613989 0.22428045 0.45728878 -235.38152 0 305500 -235.38152 -235.38152 0.39003998 0.84114586 0.5512812 -0.22230713 -235.38152 0 305600 -235.38152 -235.38152 0.068050942 0.67635411 -0.3704533 -0.10174799 -235.38152 0 305700 -235.38152 -235.38152 -0.16426863 -0.087803085 -0.26611593 -0.13888687 -235.38152 0 305800 -235.38152 -235.38152 0.16660511 0.17082638 0.20670632 0.12228263 -235.38152 0 305900 -235.38152 -235.38152 -0.013251539 0.015532004 0.020049438 -0.075336058 -235.38152 0 306000 -235.38152 -235.38152 -0.0015141496 -0.0029644778 0.0019393992 -0.00351737 -235.38152 0 306005 -235.38152 -235.38152 0.0072178967 0.011426857 0.0073915844 0.0028352487 -235.38152 0 Loop time of 16.1426 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375182513 -235.381522309 -235.381522309 Force two-norm initial, final = 1.11876 3.29836e-05 Force max component initial, final = 1.06359 2.49087e-05 Final line search alpha, max atom move = 1 2.49087e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.972 | 13.972 | 13.972 | 0.0 | 86.55 Neigh | 0.83714 | 0.83714 | 0.83714 | 0.0 | 5.19 Comm | 0.39447 | 0.39447 | 0.39447 | 0.0 | 2.44 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0021875 | 0.0021875 | 0.0021875 | 0.0 | 0.01 Other | | 0.9362 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 306005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306005 -235.49763 -235.49763 -120.36165 99.455796 32.058625 -492.59937 -235.49763 0 306100 -235.50417 -235.50417 -5.0588702 -4.3907803 -5.2023097 -5.5835206 -235.50417 0 306200 -235.50424 -235.50424 0.40209605 0.13922781 0.97069902 0.096361321 -235.50424 0 306300 -235.50425 -235.50425 -1.3793802 -1.9082724 -1.3540601 -0.87580804 -235.50425 0 306400 -235.50425 -235.50425 0.0070355537 -0.021886557 -0.001051645 0.044044863 -235.50425 0 306500 -235.50425 -235.50425 -0.03394636 -0.035369592 0.071482065 -0.13795155 -235.50425 0 306600 -235.50425 -235.50425 0.0050637333 0.0056462563 0.0018326148 0.0077123289 -235.50425 0 306700 -235.50425 -235.50425 -0.0050601887 -0.003039514 -0.0060356152 -0.0061054369 -235.50425 0 306800 -235.50425 -235.50425 -1.4132298e-08 -1.0952437e-07 -1.0785985e-07 1.7498733e-07 -235.50425 0 306900 -235.50425 -235.50425 -2.8980782e-10 -4.451206e-08 -2.3354398e-09 4.5978077e-08 -235.50425 0 306989 -235.50425 -235.50425 -1.5086721e-09 -1.0225766e-09 -7.1338692e-10 -2.7900529e-09 -235.50425 0 Loop time of 20.0359 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.49763273 -235.504248243 -235.504248243 Force two-norm initial, final = 1.12598 8.81144e-12 Force max component initial, final = 1.07401 6.0841e-12 Final line search alpha, max atom move = 1 6.0841e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.393 | 17.393 | 17.393 | 0.0 | 86.81 Neigh | 1.0241 | 1.0241 | 1.0241 | 0.0 | 5.11 Comm | 0.35652 | 0.35652 | 0.35652 | 0.0 | 1.78 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.035099 | 0.035099 | 0.035099 | 0.0 | 0.18 Other | | 1.227 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306989 -235.61767 -235.61767 -116.96512 76.440086 45.78018 -473.11562 -235.61767 0 307000 -235.62268 -235.62268 5.980076 10.189828 11.589142 -3.8387418 -235.62268 0 307100 -235.62382 -235.62382 7.4509637 3.1302424 7.4441894 11.778459 -235.62382 0 307200 -235.6239 -235.6239 -0.3778458 -1.8379361 0.25102691 0.45337177 -235.6239 0 307300 -235.6239 -235.6239 -0.13001677 1.0020599 -0.85339618 -0.538714 -235.6239 0 307400 -235.6239 -235.6239 -0.19992723 0.18140552 -0.44674558 -0.33444164 -235.6239 0 307500 -235.6239 -235.6239 -0.067980358 -0.28290304 0.16863838 -0.08967641 -235.6239 0 307600 -235.6239 -235.6239 -0.0018336194 -0.011262161 -0.002227519 0.0079888217 -235.6239 0 307700 -235.6239 -235.6239 -0.0021908749 -0.0022511971 -0.0022842282 -0.0020371994 -235.6239 0 307800 -235.6239 -235.6239 1.7979647e-06 -3.1662495e-06 2.3249342e-06 6.2352093e-06 -235.6239 0 307900 -235.6239 -235.6239 2.2646409e-06 2.3330346e-07 2.6132331e-06 3.9473861e-06 -235.6239 0 307980 -235.6239 -235.6239 1.8165531e-08 2.3109037e-08 8.3151977e-09 2.3072357e-08 -235.6239 0 Loop time of 20.0375 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 = -235.617671942 -235.623904657 -235.623904657 Force two-norm initial, final = 1.07689 9.61967e-11 Force max component initial, final = 1.03115 5.03388e-11 Final line search alpha, max atom move = 1 5.03388e-11 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.612 | 17.612 | 17.612 | 0.0 | 87.89 Neigh | 0.94478 | 0.94478 | 0.94478 | 0.0 | 4.72 Comm | 0.31017 | 0.31017 | 0.31017 | 0.0 | 1.55 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.01 Other | | 1.168 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 148 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 : 307980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307980 -235.72751 -235.72751 -105.11114 44.134537 63.428285 -422.89625 -235.72751 0 308000 -235.73155 -235.73155 -22.3977 -12.412338 9.2617261 -64.04249 -235.73155 0 308100 -235.73243 -235.73243 -10.779873 -1.57068 -7.710005 -23.058935 -235.73243 0 308200 -235.73259 -235.73259 -1.0340133 3.2421272 0.8766134 -7.2207804 -235.73259 0 308300 -235.73261 -235.73261 0.41214891 0.49546294 0.6382302 0.10275361 -235.73261 0 308400 -235.73261 -235.73261 0.044180926 -0.017558517 0.097376341 0.052724953 -235.73261 0 308500 -235.73261 -235.73261 0.054478534 0.0050396943 0.046715076 0.11168083 -235.73261 0 308600 -235.73261 -235.73261 0.085004687 0.025529166 0.067536972 0.16194792 -235.73261 0 308700 -235.73261 -235.73261 -0.38194389 -0.84735465 -0.69013001 0.39165298 -235.73261 0 308800 -235.73261 -235.73261 0.0094498091 -0.0094035293 0.043782326 -0.0060293696 -235.73261 0 308839 -235.73261 -235.73261 -0.03580438 -0.069373172 -0.01069404 -0.027345927 -235.73261 0 Loop time of 19.1655 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.727511393 -235.732613661 -235.732613661 Force two-norm initial, final = 0.962054 0.000169956 Force max component initial, final = 0.921383 0.000151079 Final line search alpha, max atom move = 1 0.000151079 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.317 | 15.317 | 15.317 | 0.0 | 79.92 Neigh | 2.537 | 2.537 | 2.537 | 0.0 | 13.24 Comm | 0.49934 | 0.49934 | 0.49934 | 0.0 | 2.61 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0024884 | 0.0024884 | 0.0024884 | 0.0 | 0.01 Other | | 0.8093 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 357 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308839 -235.81868 -235.81868 -86.699069 1.7809901 83.305343 -345.18354 -235.81868 0 308900 -235.82202 -235.82202 -3.9483419 -5.0681796 -2.1155118 -4.6613344 -235.82202 0 309000 -235.82213 -235.82213 -0.023733553 0.63281438 0.81453896 -1.518554 -235.82213 0 309100 -235.82214 -235.82214 -1.2446373 -2.514298 -0.79880345 -0.42081049 -235.82214 0 309200 -235.82214 -235.82214 -0.075901483 0.077214869 0.15554498 -0.4604643 -235.82214 0 309300 -235.82214 -235.82214 0.053062804 0.10490237 0.14618572 -0.091899676 -235.82214 0 309400 -235.82214 -235.82214 -0.0028666799 0.0050353679 0.01442414 -0.028059547 -235.82214 0 309500 -235.82214 -235.82214 0.034568638 0.03234222 0.017241916 0.054121778 -235.82214 0 309600 -235.82214 -235.82214 1.5729094e-05 -1.8533672e-05 0.0002018125 -0.00013609154 -235.82214 0 309700 -235.82214 -235.82214 -1.0677193e-07 -1.9319993e-07 -6.9372789e-08 -5.7743078e-08 -235.82214 0 309800 -235.82214 -235.82214 -2.2734979e-10 3.1667171e-09 -3.7576784e-09 -9.1088114e-11 -235.82214 0 309849 -235.82214 -235.82214 -1.6424151e-09 -5.6363482e-09 3.1040358e-10 3.9869942e-10 -235.82214 0 Loop time of 5.51705 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.818678062 -235.822139752 -235.822139752 Force two-norm initial, final = 0.794423 1.23788e-11 Force max component initial, final = 0.751845 1.22728e-11 Final line search alpha, max atom move = 1 1.22728e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.679 | 4.679 | 4.679 | 0.0 | 84.81 Neigh | 0.42215 | 0.42215 | 0.42215 | 0.0 | 7.65 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 1.90 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.01 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.04 Other | | 0.3084 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 132 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 : 309849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309849 -235.88367 -235.88367 -62.132326 -45.996582 102.60203 -243.00242 -235.88367 0 309900 -235.88534 -235.88534 -21.1373 -4.5015799 -24.833207 -34.077112 -235.88534 0 310000 -235.88542 -235.88542 0.65113675 2.0059459 0.58607954 -0.63861519 -235.88542 0 310100 -235.88542 -235.88542 0.17447853 -0.27817166 0.56295416 0.23865307 -235.88542 0 310200 -235.88542 -235.88542 -0.29016087 -0.34164284 -0.34618391 -0.18265586 -235.88542 0 310300 -235.88542 -235.88542 -0.010797184 0.042174906 0.025040069 -0.099606527 -235.88542 0 310400 -235.88542 -235.88542 -0.031163432 -0.027960599 0.063794675 -0.12932437 -235.88542 0 310500 -235.88542 -235.88542 -0.0048094565 0.0099040594 0.062839317 -0.087171746 -235.88542 0 310600 -235.88542 -235.88542 0.021431574 0.028488636 -0.0082261836 0.04403227 -235.88542 0 310700 -235.88542 -235.88542 0.033996484 0.064957707 0.012894604 0.024137143 -235.88542 0 310800 -235.88542 -235.88542 0.0138388 0.017338725 0.012836944 0.011340732 -235.88542 0 310900 -235.88542 -235.88542 0.010448846 -0.0085960716 0.021994518 0.01794809 -235.88542 0 311000 -235.88542 -235.88542 -0.00015222526 0.0015169608 0.00049701251 -0.0024706491 -235.88542 0 311008 -235.88542 -235.88542 -0.00069761081 -0.0015878457 -0.0015528798 0.0010478931 -235.88542 0 Loop time of 5.45614 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.883665563 -235.88542228 -235.88542228 Force two-norm initial, final = 0.597243 5.45033e-06 Force max component initial, final = 0.529161 3.45725e-06 Final line search alpha, max atom move = 1 3.45725e-06 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.932 | 4.932 | 4.932 | 0.0 | 90.39 Neigh | 0.11217 | 0.11217 | 0.11217 | 0.0 | 2.06 Comm | 0.11883 | 0.11883 | 0.11883 | 0.0 | 2.18 Output | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Modify | 0.0024724 | 0.0024724 | 0.0024724 | 0.0 | 0.05 Other | | 0.29 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 311008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311008 -235.91785 -235.91785 -33.02644 -93.896474 120.64741 -125.83025 -235.91785 0 311100 -235.91837 -235.91837 -0.039402284 1.0086726 -0.13412374 -0.99275568 -235.91837 0 311200 -235.91838 -235.91838 -0.36916638 0.047397081 -0.46317115 -0.69172508 -235.91838 0 311300 -235.91838 -235.91838 -0.43595674 -1.0435647 -0.47892805 0.21462253 -235.91838 0 311400 -235.91838 -235.91838 -0.22065575 -0.35428077 -0.34097085 0.033284365 -235.91838 0 311500 -235.91838 -235.91838 -0.036815249 0.00096902599 -0.097225477 -0.014189295 -235.91838 0 311600 -235.91838 -235.91838 -0.016338813 0.17728504 -0.10045747 -0.12584401 -235.91838 0 311700 -235.91838 -235.91838 0.049381827 0.030836827 0.079045712 0.038262943 -235.91838 0 311800 -235.91838 -235.91838 0.0034978029 -0.0043010781 -0.0026704028 0.01746489 -235.91838 0 311900 -235.91838 -235.91838 -0.01991699 -0.030561013 -0.039973784 0.010783826 -235.91838 0 312000 -235.91838 -235.91838 -0.0014500978 -0.00060138946 -0.00055329811 -0.0031956058 -235.91838 0 312100 -235.91838 -235.91838 -2.5929696e-05 0.00096263316 0.00018435604 -0.0012247783 -235.91838 0 312200 -235.91838 -235.91838 -1.9643553e-06 -1.8515008e-06 -2.3067129e-06 -1.7348522e-06 -235.91838 0 312300 -235.91838 -235.91838 2.1776917e-09 2.6347772e-08 -2.5612559e-08 5.7978624e-09 -235.91838 0 312360 -235.91838 -235.91838 -8.99911e-09 -2.5432439e-08 -5.4101396e-09 3.8452491e-09 -235.91838 0 Loop time of 16.4976 on 1 procs for 1352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.917849275 -235.918381108 -235.918381108 Force two-norm initial, final = 0.436631 6.71372e-11 Force max component initial, final = 0.273964 5.53762e-11 Final line search alpha, max atom move = 1 5.53762e-11 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 92.11 Neigh | 0.13777 | 0.13777 | 0.13777 | 0.0 | 0.84 Comm | 0.27137 | 0.27137 | 0.27137 | 0.0 | 1.64 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.12 Other | | 0.8721 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312360 -235.92096 -235.92096 -3.1956244 -136.48597 135.3054 -8.4063031 -235.92096 0 312400 -235.92106 -235.92106 -1.0729224 -0.41348406 0.29753982 -3.1028229 -235.92106 0 312500 -235.92106 -235.92106 -0.83211715 1.0131882 -1.1095482 -2.3999915 -235.92106 0 312600 -235.92106 -235.92106 -0.60680257 -1.3749971 -0.25203563 -0.19337501 -235.92106 0 312700 -235.92106 -235.92106 -0.11804013 -0.41372863 0.063010714 -0.003402473 -235.92106 0 312800 -235.92106 -235.92106 -0.010749175 -0.0086323336 -0.015554198 -0.0080609947 -235.92106 0 312900 -235.92106 -235.92106 0.00074670517 0.00069128234 0.00091110847 0.00063772471 -235.92106 0 312998 -235.92106 -235.92106 0.00016277592 2.6051902e-05 0.00013027686 0.00033199899 -235.92106 0 Loop time of 12.3911 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 = -235.920957363 -235.921059853 -235.921059853 Force two-norm initial, final = 0.419176 7.79739e-07 Force max component initial, final = 0.29714 7.22786e-07 Final line search alpha, max atom move = 1 7.22786e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 90.25 Neigh | 0.21777 | 0.21777 | 0.21777 | 0.0 | 1.76 Comm | 0.23021 | 0.23021 | 0.23021 | 0.0 | 1.86 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 0.7581 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312998 -235.89722 -235.89722 22.952097 -167.32346 142.67458 93.505169 -235.89722 0 313000 -235.89733 -235.89733 5.3976512 16.268363 4.715758 -4.791168 -235.89733 0 313100 -235.89758 -235.89758 1.9190509 4.8528534 -2.2850108 3.1893102 -235.89758 0 313200 -235.89759 -235.89759 -0.26813513 -0.09379157 -0.59742456 -0.11318925 -235.89759 0 313300 -235.89759 -235.89759 -0.42732953 -1.0610533 -0.77446801 0.55353267 -235.89759 0 313400 -235.89759 -235.89759 0.0087412865 -0.23590508 0.0075988752 0.25453006 -235.89759 0 313500 -235.89759 -235.89759 -0.0083965709 0.001799753 -0.024569871 -0.0024195946 -235.89759 0 313600 -235.89759 -235.89759 0.02083097 0.018441293 -0.0082849708 0.052336589 -235.89759 0 313657 -235.89759 -235.89759 -0.0024786625 -0.0040741177 -0.0006277893 -0.0027340804 -235.89759 0 Loop time of 13.0103 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.897222518 -235.897586714 -235.897586714 Force two-norm initial, final = 0.522817 1.23065e-05 Force max component initial, final = 0.364272 8.87277e-06 Final line search alpha, max atom move = 1 8.87277e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 87.96 Neigh | 0.407 | 0.407 | 0.407 | 0.0 | 3.13 Comm | 0.34106 | 0.34106 | 0.34106 | 0.0 | 2.62 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 0.8164 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313657 -235.85086 -235.85086 46.975487 1.9730272 -43.093923 182.04736 -235.85086 0 313700 -235.85172 -235.85172 4.2146951 3.9330147 3.8467346 4.8643359 -235.85172 0 313800 -235.85179 -235.85179 0.21894545 -1.1739739 -0.45793561 2.2887459 -235.85179 0 313900 -235.85179 -235.85179 0.26009676 0.26798788 0.81136296 -0.29906056 -235.85179 0 314000 -235.85179 -235.85179 0.072651402 0.51559492 -0.28960222 -0.0080384908 -235.85179 0 314100 -235.85179 -235.85179 -0.1781008 -0.10962899 -0.17625827 -0.24841513 -235.85179 0 314200 -235.85179 -235.85179 -0.0014664164 -0.0091379918 0.033929946 -0.029191203 -235.85179 0 314265 -235.85179 -235.85179 0.012582159 0.014921279 0.0085985304 0.014226669 -235.85179 0 Loop time of 12.3948 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 = -235.850857959 -235.85178764 -235.85178764 Force two-norm initial, final = 0.41872 5.23826e-05 Force max component initial, final = 0.396349 3.24903e-05 Final line search alpha, max atom move = 1 3.24903e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 88.17 Neigh | 0.54568 | 0.54568 | 0.54568 | 0.0 | 4.40 Comm | 0.3009 | 0.3009 | 0.3009 | 0.0 | 2.43 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 0.6173 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 314265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314265 -235.7999 -235.7999 51.051686 -178.17272 126.24753 205.08025 -235.7999 0 314300 -235.80104 -235.80104 -14.056945 -0.44051168 -11.712347 -30.017977 -235.80104 0 314400 -235.80114 -235.80114 0.81779704 -1.3295499 1.772022 2.0109191 -235.80114 0 314500 -235.80115 -235.80115 -0.65887648 -0.52741373 -0.83528523 -0.61393047 -235.80115 0 314600 -235.80115 -235.80115 0.057529595 0.13490283 0.20065318 -0.16296723 -235.80115 0 314700 -235.80115 -235.80115 -0.020850018 -0.086831618 0.010409525 0.01387204 -235.80115 0 314800 -235.80115 -235.80115 0.0028626738 -0.022246515 -0.023710319 0.054544856 -235.80115 0 314900 -235.80115 -235.80115 -0.0019791783 -0.0074491428 -0.014110422 0.01562203 -235.80115 0 315000 -235.80115 -235.80115 -0.00077302372 -1.6122062e-05 0.00047859548 -0.0027815446 -235.80115 0 315100 -235.80115 -235.80115 -6.5326196e-08 1.0956718e-07 -2.1895167e-07 -8.6594095e-08 -235.80115 0 315200 -235.80115 -235.80115 -9.5682417e-10 -1.9798307e-09 -1.2690051e-09 3.7836333e-10 -235.80115 0 315263 -235.80115 -235.80115 7.3894146e-10 9.9445801e-10 7.8212374e-10 4.4024264e-10 -235.80115 0 Loop time of 19.9578 on 1 procs for 998 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.799896435 -235.801148259 -235.801148259 Force two-norm initial, final = 0.6614 5.69186e-12 Force max component initial, final = 0.446547 2.16632e-12 Final line search alpha, max atom move = 1 2.16632e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.87 | 17.87 | 17.87 | 0.0 | 89.54 Neigh | 0.66341 | 0.66341 | 0.66341 | 0.0 | 3.32 Comm | 0.32666 | 0.32666 | 0.32666 | 0.0 | 1.64 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.051339 | 0.051339 | 0.051339 | 0.0 | 0.26 Other | | 1.046 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 315263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315263 -235.73951 -235.73951 62.065054 -179.91891 119.04106 247.07302 -235.73951 0 315300 -235.7411 -235.7411 45.800157 22.713545 20.644217 94.042707 -235.7411 0 315400 -235.74121 -235.74121 -1.0486527 2.0706215 -0.61016696 -4.6064126 -235.74121 0 315500 -235.74121 -235.74121 -0.24182482 -0.045861924 -0.10630317 -0.57330935 -235.74121 0 315600 -235.74121 -235.74121 0.43849606 0.52811246 0.70552039 0.081855325 -235.74121 0 315700 -235.74121 -235.74121 0.04663802 0.021551276 0.068230425 0.050132359 -235.74121 0 315800 -235.74121 -235.74121 0.0017695939 -0.001805614 -0.0022152818 0.0093296776 -235.74121 0 315900 -235.74121 -235.74121 -8.5033142e-05 -5.3703513e-05 -5.5105234e-05 -0.00014629068 -235.74121 0 316000 -235.74121 -235.74121 -3.6234245e-07 4.0258119e-05 -0.00011194677 7.0601624e-05 -235.74121 0 316096 -235.74121 -235.74121 -2.8528686e-09 -1.220042e-09 -3.1872172e-09 -4.1513465e-09 -235.74121 0 Loop time of 16.622 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.739506953 -235.741212576 -235.741212576 Force two-norm initial, final = 0.725962 1.90818e-11 Force max component initial, final = 0.538053 9.03953e-12 Final line search alpha, max atom move = 1 9.03953e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.844 | 14.844 | 14.844 | 0.0 | 89.31 Neigh | 0.57475 | 0.57475 | 0.57475 | 0.0 | 3.46 Comm | 0.29324 | 0.29324 | 0.29324 | 0.0 | 1.76 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 0.01 Other | | 0.907 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316096 -235.67755 -235.67755 64.107407 -169.75257 106.43117 255.64362 -235.67755 0 316100 -235.6786 -235.6786 -183.69491 -246.67323 -309.05174 4.6402337 -235.6786 0 316200 -235.67933 -235.67933 -0.36733858 -0.29042197 -0.42592323 -0.38567055 -235.67933 0 316300 -235.67933 -235.67933 -0.17535695 -0.32390879 -0.41514499 0.21298295 -235.67933 0 316400 -235.67933 -235.67933 0.71623366 0.65370851 0.70018792 0.79480457 -235.67933 0 316500 -235.67933 -235.67933 0.29644383 0.18283858 0.40801933 0.29847357 -235.67933 0 316600 -235.67933 -235.67933 0.13894153 0.2208234 0.11996223 0.076038959 -235.67933 0 316700 -235.67933 -235.67933 0.076450156 0.023860209 0.02785096 0.1776393 -235.67933 0 316800 -235.67933 -235.67933 0.066507048 -0.67957064 0.51089655 0.36819523 -235.67933 0 316900 -235.67933 -235.67933 -0.0059336816 -0.018043441 -0.0027575558 0.0029999515 -235.67933 0 317000 -235.67933 -235.67933 3.996056e-05 0.00020923748 -0.00077297134 0.00068361555 -235.67933 0 317100 -235.67933 -235.67933 1.0744688e-05 -6.4207938e-06 -3.1550675e-06 4.1809926e-05 -235.67933 0 317200 -235.67933 -235.67933 -3.1505273e-07 -5.8098839e-07 -2.3937405e-07 -1.2479576e-07 -235.67933 0 317300 -235.67933 -235.67933 7.4743571e-09 -1.758261e-08 2.478114e-08 1.5224542e-08 -235.67933 0 317400 -235.67933 -235.67933 1.8757484e-09 -3.2959799e-09 1.3686297e-09 7.5545956e-09 -235.67933 0 317500 -235.67933 -235.67933 -1.0056712e-09 -1.6781531e-09 -2.3549565e-09 1.016096e-09 -235.67933 0 317588 -235.67933 -235.67933 -8.2413818e-10 -3.8351061e-10 -2.7988707e-09 7.0996679e-10 -235.67933 0 Loop time of 29.2498 on 1 procs for 1492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.677546158 -235.679329272 -235.679329272 Force two-norm initial, final = 0.720008 7.85522e-12 Force max component initial, final = 0.556811 6.09618e-12 Final line search alpha, max atom move = 1 6.09618e-12 Iterations, force evaluations = 1492 2984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.521 | 26.521 | 26.521 | 0.0 | 90.67 Neigh | 0.47577 | 0.47577 | 0.47577 | 0.0 | 1.63 Comm | 0.54738 | 0.54738 | 0.54738 | 0.0 | 1.87 Output | 0.017101 | 0.017101 | 0.017101 | 0.0 | 0.06 Modify | 0.0043476 | 0.0043476 | 0.0043476 | 0.0 | 0.01 Other | | 1.684 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 317588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317588 -235.62 -235.62 59.96407 -149.00229 90.058327 238.83617 -235.62 0 317600 -235.62122 -235.62122 -1.1876635 0.36149263 5.1691445 -9.0936277 -235.62122 0 317700 -235.62153 -235.62153 -0.73746372 -0.95360362 0.75672102 -2.0155086 -235.62153 0 317800 -235.62154 -235.62154 0.097284739 -0.1260504 0.045700974 0.37220364 -235.62154 0 317900 -235.62154 -235.62154 -0.093226967 -0.10649638 -0.071394591 -0.10178993 -235.62154 0 318000 -235.62154 -235.62154 0.030896474 0.023605576 0.032430039 0.036653806 -235.62154 0 318100 -235.62154 -235.62154 0.0040533795 -0.012295609 -0.0068920496 0.031347797 -235.62154 0 318200 -235.62154 -235.62154 0.0023971829 -0.003086979 -0.0062678688 0.016546397 -235.62154 0 Loop time of 12.4165 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.620002918 -235.621540616 -235.621540616 Force two-norm initial, final = 0.655884 6.61678e-05 Force max component initial, final = 0.52029 3.60421e-05 Final line search alpha, max atom move = 1 3.60421e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 87.33 Neigh | 0.52816 | 0.52816 | 0.52816 | 0.0 | 4.25 Comm | 0.2727 | 0.2727 | 0.2727 | 0.0 | 2.20 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.018157 | 0.018157 | 0.018157 | 0.0 | 0.15 Other | | 0.754 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 318200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318200 -235.57132 -235.57132 50.471896 -122.31825 71.137586 202.59635 -235.57132 0 318300 -235.57241 -235.57241 1.0966589 1.5193396 1.9010206 -0.13038341 -235.57241 0 318400 -235.57242 -235.57242 -1.7507383 -4.2260928 -0.62836416 -0.39775786 -235.57242 0 318500 -235.57242 -235.57242 -0.28857284 -0.4649862 -0.17275903 -0.22797329 -235.57242 0 318600 -235.57242 -235.57242 -0.016786311 -0.0097721793 -0.020636525 -0.01995023 -235.57242 0 318700 -235.57242 -235.57242 -0.0041075291 0.003049468 -0.0040650077 -0.011307048 -235.57242 0 318800 -235.57242 -235.57242 0.00022250628 0.00022243878 0.00037644826 6.8631804e-05 -235.57242 0 318900 -235.57242 -235.57242 -1.1428151e-06 -1.0561595e-05 -2.9700395e-06 1.0103189e-05 -235.57242 0 319000 -235.57242 -235.57242 -1.0242063e-09 4.397443e-09 3.2074263e-09 -1.0677488e-08 -235.57242 0 319100 -235.57242 -235.57242 2.5387881e-09 1.2559302e-09 4.4974644e-09 1.8629697e-09 -235.57242 0 319158 -235.57242 -235.57242 -1.1970511e-09 -1.4827701e-09 -8.9998628e-10 -1.2083969e-09 -235.57242 0 Loop time of 19.1173 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.571317723 -235.572420625 -235.572420625 Force two-norm initial, final = 0.548783 5.31423e-12 Force max component initial, final = 0.441415 3.23164e-12 Final line search alpha, max atom move = 1 3.23164e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.84 | 16.84 | 16.84 | 0.0 | 88.09 Neigh | 0.71907 | 0.71907 | 0.71907 | 0.0 | 3.76 Comm | 0.45872 | 0.45872 | 0.45872 | 0.0 | 2.40 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 0.01 Other | | 1.097 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 319158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319158 -235.53456 -235.53456 38.517529 -90.898937 51.675723 154.7758 -235.53456 0 319200 -235.53517 -235.53517 -3.0309457 0.39118544 -13.547258 4.0632356 -235.53517 0 319300 -235.5352 -235.5352 0.67330132 0.59199158 1.8646248 -0.43671238 -235.5352 0 319400 -235.5352 -235.5352 -0.15522233 -0.38673565 0.049017448 -0.1279488 -235.5352 0 319500 -235.5352 -235.5352 -0.32504577 -0.78182545 -0.38077012 0.18745827 -235.5352 0 319600 -235.5352 -235.5352 0.0073828323 0.0033516562 0.0058494708 0.01294737 -235.5352 0 319700 -235.5352 -235.5352 -0.0075846311 -0.0095542449 -0.0033547929 -0.0098448556 -235.5352 0 319712 -235.5352 -235.5352 0.0012082082 0.0020093808 0.0010576867 0.00055755714 -235.5352 0 Loop time of 10.9576 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.534562189 -235.535199192 -235.535199192 Force two-norm initial, final = 0.414906 6.21547e-06 Force max component initial, final = 0.33727 4.37962e-06 Final line search alpha, max atom move = 1 4.37962e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7608 | 9.7608 | 9.7608 | 0.0 | 89.08 Neigh | 0.27214 | 0.27214 | 0.27214 | 0.0 | 2.48 Comm | 0.1936 | 0.1936 | 0.1936 | 0.0 | 1.77 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.7293 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319712 -235.51167 -235.51167 23.220705 -56.637297 30.830051 95.469361 -235.51167 0 319800 -235.51192 -235.51192 -0.66901583 1.2088872 -3.67045 0.45451537 -235.51192 0 319900 -235.51192 -235.51192 0.14992059 0.51230263 0.25144474 -0.3139856 -235.51192 0 320000 -235.51192 -235.51192 0.011161345 0.063912548 0.044858992 -0.075287504 -235.51192 0 320100 -235.51192 -235.51192 0.069422359 0.020708549 0.089885586 0.097672943 -235.51192 0 320200 -235.51192 -235.51192 -0.024822702 -0.058184349 0.12036443 -0.13664819 -235.51192 0 320300 -235.51192 -235.51192 -0.0041327894 -0.015680548 -0.00020945206 0.0034916315 -235.51192 0 320400 -235.51192 -235.51192 0.015171091 0.0087330283 0.02540581 0.011374434 -235.51192 0 320500 -235.51192 -235.51192 0.00066239817 -0.0019561876 0.0037806274 0.00016275469 -235.51192 0 320600 -235.51192 -235.51192 2.1103043e-05 3.7231847e-05 -5.5713488e-06 3.1648631e-05 -235.51192 0 320700 -235.51192 -235.51192 -7.623951e-10 -1.2757181e-07 1.1892352e-07 6.3610961e-09 -235.51192 0 320800 -235.51192 -235.51192 6.182993e-09 3.2322474e-11 9.7385755e-09 8.7780809e-09 -235.51192 0 320900 -235.51192 -235.51192 -4.9452628e-10 -8.2920046e-10 -4.0920345e-10 -2.4517493e-10 -235.51192 0 320937 -235.51192 -235.51192 -2.3397835e-10 -2.530715e-10 -6.6577105e-10 2.169075e-10 -235.51192 0 Loop time of 23.8496 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.511670749 -235.511921788 -235.511921788 Force two-norm initial, final = 0.256117 1.87378e-12 Force max component initial, final = 0.208058 1.45096e-12 Final line search alpha, max atom move = 1 1.45096e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.846 | 21.846 | 21.846 | 0.0 | 91.60 Neigh | 0.19529 | 0.19529 | 0.19529 | 0.0 | 0.82 Comm | 0.53748 | 0.53748 | 0.53748 | 0.0 | 2.25 Output | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.00 Modify | 0.0035717 | 0.0035717 | 0.0035717 | 0.0 | 0.01 Other | | 1.267 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320937 -235.50373 -235.50373 8.7456274 -18.871893 11.158952 33.949824 -235.50373 0 321000 -235.50377 -235.50377 -0.050909247 -1.9598441 0.93079439 0.87632197 -235.50377 0 321100 -235.50377 -235.50377 -0.26280115 -0.38109143 -0.031293518 -0.3760185 -235.50377 0 321200 -235.50377 -235.50377 -0.099259437 -0.058702761 -0.018049195 -0.22102635 -235.50377 0 321300 -235.50377 -235.50377 -0.015782769 -0.077240774 -0.021560063 0.051452529 -235.50377 0 321400 -235.50377 -235.50377 -0.048676856 -0.095333037 -0.053006219 0.0023086887 -235.50377 0 321500 -235.50377 -235.50377 0.0040527136 0.00089139066 0.007248447 0.0040183033 -235.50377 0 321600 -235.50377 -235.50377 0.00032780505 0.00025599152 0.000116473 0.00061095063 -235.50377 0 321617 -235.50377 -235.50377 1.2073479e-05 -7.5708287e-05 0.00022960471 -0.00011767599 -235.50377 0 Loop time of 13.2237 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.503734745 -235.503773471 -235.503773471 Force two-norm initial, final = 0.0902752 6.48629e-07 Force max component initial, final = 0.0739923 5.0042e-07 Final line search alpha, max atom move = 1 5.0042e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.197 | 12.197 | 12.197 | 0.0 | 92.23 Neigh | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.78 Comm | 0.33117 | 0.33117 | 0.33117 | 0.0 | 2.50 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.01 Other | | 0.5909 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321617 -235.5111 -235.5111 -7.9338416 16.600094 -9.6725222 -30.729097 -235.5111 0 321700 -235.51113 -235.51113 0.3845834 0.34546332 1.2997787 -0.4914918 -235.51113 0 321800 -235.51113 -235.51113 0.56877806 0.65124401 0.39654956 0.65854062 -235.51113 0 321900 -235.51113 -235.51113 -0.23101818 -0.20285618 0.03190535 -0.52210373 -235.51113 0 322000 -235.51113 -235.51113 -0.015168884 0.088328988 -0.082016279 -0.05181936 -235.51113 0 322100 -235.51113 -235.51113 2.849494e-05 -0.00021690497 -0.00025166044 0.00055405023 -235.51113 0 322137 -235.51113 -235.51113 -0.0023639153 -0.0044068072 -0.0021700213 -0.00051491738 -235.51113 0 Loop time of 10.2198 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.511097435 -235.511130002 -235.511130002 Force two-norm initial, final = 0.0810061 1.09377e-05 Force max component initial, final = 0.0669745 9.60428e-06 Final line search alpha, max atom move = 1 9.60428e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3442 | 9.3442 | 9.3442 | 0.0 | 91.43 Neigh | 0.15177 | 0.15177 | 0.15177 | 0.0 | 1.49 Comm | 0.2418 | 0.2418 | 0.2418 | 0.0 | 2.37 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.02 Other | | 0.4803 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 322137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322137 -235.53341 -235.53341 -22.784894 52.820165 -29.584618 -91.590228 -235.53341 0 322200 -235.53363 -235.53363 0.351966 0.51781809 -3.061218 3.599298 -235.53363 0 322300 -235.53364 -235.53364 0.20660146 0.12835086 0.38804805 0.10340548 -235.53364 0 322400 -235.53364 -235.53364 -0.31867272 0.072262955 -0.57714451 -0.45113661 -235.53364 0 322500 -235.53364 -235.53364 0.068839996 0.065879355 0.069756123 0.070884509 -235.53364 0 322600 -235.53364 -235.53364 0.0014283307 0.00038261854 0.0043401613 -0.00043778781 -235.53364 0 322619 -235.53364 -235.53364 -2.662285e-05 -0.00022499179 -0.00020440781 0.00034953105 -235.53364 0 Loop time of 9.70256 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.533408606 -235.53364166 -235.53364166 Force two-norm initial, final = 0.244029 3.03144e-06 Force max component initial, final = 0.199618 7.61814e-07 Final line search alpha, max atom move = 1 7.61814e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5855 | 8.5855 | 8.5855 | 0.0 | 88.49 Neigh | 0.39311 | 0.39311 | 0.39311 | 0.0 | 4.05 Comm | 0.15688 | 0.15688 | 0.15688 | 0.0 | 1.62 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 0.5654 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322619 -235.56959 -235.56959 -36.91462 86.07226 -49.325355 -147.49077 -235.56959 0 322700 -235.57018 -235.57018 -7.8714496 -6.1957116 -6.7415012 -10.677136 -235.57018 0 322800 -235.57019 -235.57019 0.58207982 0.25504488 0.61986314 0.87133143 -235.57019 0 322900 -235.57019 -235.57019 -0.5751057 -0.54439374 -0.42943112 -0.75149223 -235.57019 0 323000 -235.57019 -235.57019 -0.46797474 -0.55114602 -0.26348783 -0.58929036 -235.57019 0 323100 -235.57019 -235.57019 0.018138569 -0.011415015 0.024125562 0.041705159 -235.57019 0 323200 -235.57019 -235.57019 0.07884027 0.086175496 0.096059473 0.054285841 -235.57019 0 323300 -235.57019 -235.57019 -0.010917768 -0.0252698 -0.010774549 0.0032910453 -235.57019 0 323400 -235.57019 -235.57019 -0.0029231071 -0.0029274036 -0.0074949724 0.0016530547 -235.57019 0 323500 -235.57019 -235.57019 -1.7783769e-07 -1.7127326e-06 4.4005339e-06 -3.2213144e-06 -235.57019 0 323600 -235.57019 -235.57019 9.0163329e-08 6.7331965e-08 1.0498077e-07 9.8177254e-08 -235.57019 0 323696 -235.57019 -235.57019 5.7019264e-10 2.5947082e-09 2.5777508e-11 -9.0990775e-10 -235.57019 0 Loop time of 21.3742 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.569591702 -235.57019153 -235.57019153 Force two-norm initial, final = 0.39484 7.44271e-12 Force max component initial, final = 0.32143 5.65344e-12 Final line search alpha, max atom move = 1 5.65344e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.179 | 19.179 | 19.179 | 0.0 | 89.73 Neigh | 0.48003 | 0.48003 | 0.48003 | 0.0 | 2.25 Comm | 0.55062 | 0.55062 | 0.55062 | 0.0 | 2.58 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.019545 | 0.019545 | 0.019545 | 0.0 | 0.09 Other | | 1.144 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 323696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323696 -235.6177 -235.6177 -48.791713 115.77544 -68.239362 -193.91121 -235.6177 0 323700 -235.61824 -235.61824 92.666898 230.99207 -12.975806 59.984426 -235.61824 0 323800 -235.61874 -235.61874 2.9662249 3.5206389 3.991245 1.3867909 -235.61874 0 323900 -235.61875 -235.61875 -0.75998199 -0.042027652 -0.78995297 -1.4479654 -235.61875 0 324000 -235.61875 -235.61875 -0.082702386 0.092913243 0.057782217 -0.39880262 -235.61875 0 324100 -235.61875 -235.61875 0.058652203 0.054826721 0.048236374 0.072893513 -235.61875 0 324200 -235.61875 -235.61875 0.017649944 0.0018745334 -0.01015307 0.061228369 -235.61875 0 324300 -235.61875 -235.61875 0.0014667341 -0.026999529 -0.012343878 0.04374361 -235.61875 0 324400 -235.61875 -235.61875 -0.017444571 0.040265479 -0.13192004 0.039320851 -235.61875 0 324500 -235.61875 -235.61875 0.00028927129 -0.00089742725 0.001454795 0.00031044614 -235.61875 0 324600 -235.61875 -235.61875 -5.9201642e-07 6.0380651e-06 -1.0984916e-05 3.1708017e-06 -235.61875 0 324700 -235.61875 -235.61875 -1.8499548e-08 3.9593027e-07 2.061389e-07 -6.5756781e-07 -235.61875 0 324800 -235.61875 -235.61875 -3.2262663e-07 -2.9249974e-07 -2.9059221e-07 -3.8478793e-07 -235.61875 0 324900 -235.61875 -235.61875 1.9960619e-09 1.007039e-09 2.9433079e-09 2.0378388e-09 -235.61875 0 324916 -235.61875 -235.61875 -2.4822549e-09 -3.4890354e-09 -2.6153116e-09 -1.3424178e-09 -235.61875 0 Loop time of 23.9827 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.617702541 -235.618751425 -235.618751425 Force two-norm initial, final = 0.523863 1.05307e-11 Force max component initial, final = 0.422551 7.60062e-12 Final line search alpha, max atom move = 1 7.60062e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 90.09 Neigh | 0.38882 | 0.38882 | 0.38882 | 0.0 | 1.62 Comm | 0.56393 | 0.56393 | 0.56393 | 0.0 | 2.35 Output | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.00 Modify | 0.019652 | 0.019652 | 0.019652 | 0.0 | 0.08 Other | | 1.404 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 324916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324916 -235.67473 -235.67473 -57.799826 140.43758 -85.328178 -228.50888 -235.67473 0 325000 -235.67618 -235.67618 1.6829798 0.0042419901 2.7085684 2.3361291 -235.67618 0 325100 -235.6762 -235.6762 0.21037767 0.20456172 -0.74993671 1.176508 -235.6762 0 325200 -235.6762 -235.6762 -0.15118807 -0.43927323 -1.0288532 1.0145622 -235.6762 0 325300 -235.6762 -235.6762 -0.030847228 0.018103345 0.0006530465 -0.11129808 -235.6762 0 325400 -235.6762 -235.6762 0.08363643 0.081241623 -0.10233397 0.27200163 -235.6762 0 325500 -235.6762 -235.6762 -0.004881909 -0.0070026023 -0.0082543941 0.0006112692 -235.6762 0 325600 -235.6762 -235.6762 0.00041572539 0.00027406084 0.00023014971 0.00074296561 -235.6762 0 325700 -235.6762 -235.6762 4.3289889e-08 6.3308218e-08 3.4088516e-08 3.2472933e-08 -235.6762 0 325800 -235.6762 -235.6762 -1.563563e-09 -2.5021881e-09 -1.1323936e-09 -1.0561072e-09 -235.6762 0 325828 -235.6762 -235.6762 -3.6136625e-09 6.2251146e-09 -8.687544e-09 -8.3785582e-09 -235.6762 0 Loop time of 18.5701 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.674726676 -235.676196925 -235.676196925 Force two-norm initial, final = 0.624547 3.06747e-11 Force max component initial, final = 0.497875 1.89278e-11 Final line search alpha, max atom move = 1 1.89278e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.306 | 16.306 | 16.306 | 0.0 | 87.81 Neigh | 0.92926 | 0.92926 | 0.92926 | 0.0 | 5.00 Comm | 0.37206 | 0.37206 | 0.37206 | 0.0 | 2.00 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.10 Other | | 0.9436 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 128 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 : 325828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325828 -235.73633 -235.73633 -61.683525 160.30389 -100.56146 -244.793 -235.73633 0 325900 -235.73802 -235.73802 7.5123208 13.455231 9.2861318 -0.20440051 -235.73802 0 326000 -235.73804 -235.73804 -0.10878122 -0.17935496 0.080203725 -0.22719242 -235.73804 0 326100 -235.73804 -235.73804 0.25442769 0.70868776 -0.032157728 0.086753047 -235.73804 0 326200 -235.73804 -235.73804 0.10795257 0.095424649 -0.0055814681 0.23401454 -235.73804 0 326300 -235.73804 -235.73804 -0.033501748 -0.048805747 -0.068851929 0.017152433 -235.73804 0 326400 -235.73804 -235.73804 -0.095370722 -0.061561528 -0.13157503 -0.092975603 -235.73804 0 326500 -235.73804 -235.73804 0.0028370027 0.041994932 -0.01257469 -0.020909233 -235.73804 0 326600 -235.73804 -235.73804 0.0033135926 0.013795846 0.013600183 -0.017455251 -235.73804 0 326700 -235.73804 -235.73804 -0.001968817 0.0016700584 0.0033624935 -0.010939003 -235.73804 0 326800 -235.73804 -235.73804 -0.00052799739 -0.00058185283 -0.00058593639 -0.00041620294 -235.73804 0 326858 -235.73804 -235.73804 1.3841885e-05 -0.00010403427 -6.0845324e-05 0.00020640525 -235.73804 0 Loop time of 20.6536 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.736325971 -235.738041764 -235.738041764 Force two-norm initial, final = 0.68586 5.67094e-07 Force max component initial, final = 0.53327 4.4969e-07 Final line search alpha, max atom move = 1 4.4969e-07 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.431 | 18.431 | 18.431 | 0.0 | 89.24 Neigh | 0.58153 | 0.58153 | 0.58153 | 0.0 | 2.82 Comm | 0.4683 | 0.4683 | 0.4683 | 0.0 | 2.27 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 0.01 Other | | 1.17 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326858 -235.79668 -235.79668 -58.083776 172.33375 -112.49547 -234.08961 -235.79668 0 326900 -235.79823 -235.79823 -0.56038283 -5.176237 -1.3356758 4.8307643 -235.79823 0 327000 -235.79832 -235.79832 -1.2713786 2.3319537 -1.8242593 -4.3218301 -235.79832 0 327100 -235.79833 -235.79833 0.079772497 0.22179007 -0.22806768 0.2455951 -235.79833 0 327200 -235.79833 -235.79833 -0.42338382 -0.60587002 0.13837982 -0.80266125 -235.79833 0 327300 -235.79833 -235.79833 -0.040711788 -0.040636416 -0.0060136365 -0.075485312 -235.79833 0 327400 -235.79833 -235.79833 -0.0029472464 -0.011127769 -0.0024298699 0.0047158995 -235.79833 0 327500 -235.79833 -235.79833 0.0021793818 0.002586329 -0.00060596866 0.004557785 -235.79833 0 327571 -235.79833 -235.79833 -0.0018924897 -0.0019442953 -0.0016871472 -0.0020460265 -235.79833 0 Loop time of 14.6114 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.796678446 -235.798327235 -235.798327235 Force two-norm initial, final = 0.690025 7.31867e-06 Force max component initial, final = 0.509867 4.45687e-06 Final line search alpha, max atom move = 1 4.45687e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 87.58 Neigh | 0.7021 | 0.7021 | 0.7021 | 0.0 | 4.81 Comm | 0.38331 | 0.38331 | 0.38331 | 0.0 | 2.62 Output | 0.016607 | 0.016607 | 0.016607 | 0.0 | 0.11 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.01 Other | | 0.7111 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 327571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327571 -235.84852 -235.84852 -49.983954 171.60341 -121.27023 -200.28505 -235.84852 0 327600 -235.84966 -235.84966 -4.595502 -1.8868635 -8.2174894 -3.682153 -235.84966 0 327700 -235.84976 -235.84976 0.17303595 0.74691161 -0.19665037 -0.031153384 -235.84976 0 327800 -235.84976 -235.84976 0.10509599 -0.042671396 -0.011123685 0.36908304 -235.84976 0 327900 -235.84976 -235.84976 -0.3545691 -0.30584019 0.036396537 -0.79426364 -235.84976 0 328000 -235.84976 -235.84976 -0.0088167727 0.030643975 0.099539329 -0.15663362 -235.84976 0 328100 -235.84976 -235.84976 0.14133883 0.10224786 0.11997377 0.20179486 -235.84976 0 328200 -235.84976 -235.84976 -0.044106824 -0.055269076 -0.070393707 -0.0066576911 -235.84976 0 328300 -235.84976 -235.84976 0.021791368 0.022726138 0.017274173 0.025373794 -235.84976 0 328400 -235.84976 -235.84976 0.0067758922 0.007080205 0.0059999298 0.0072475417 -235.84976 0 328500 -235.84976 -235.84976 0.0019417261 -0.0004541733 0.002702223 0.0035771287 -235.84976 0 328600 -235.84976 -235.84976 0.0019939353 0.0027813833 0.0011968188 0.0020036038 -235.84976 0 328700 -235.84976 -235.84976 9.5352161e-06 -7.8661512e-06 3.1756711e-05 4.7150882e-06 -235.84976 0 328786 -235.84976 -235.84976 -8.6807059e-10 1.9541456e-08 -2.2529289e-08 3.8362146e-10 -235.84976 0 Loop time of 24.1462 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.848518659 -235.849763707 -235.849763707 Force two-norm initial, final = 0.640992 6.60967e-11 Force max component initial, final = 0.436165 4.90667e-11 Final line search alpha, max atom move = 1 4.90667e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.755 | 21.755 | 21.755 | 0.0 | 90.10 Neigh | 0.4892 | 0.4892 | 0.4892 | 0.0 | 2.03 Comm | 0.47154 | 0.47154 | 0.47154 | 0.0 | 1.95 Output | 0.016917 | 0.016917 | 0.016917 | 0.0 | 0.07 Modify | 0.0032594 | 0.0032594 | 0.0032594 | 0.0 | 0.01 Other | | 1.41 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 328786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328786 -235.88371 -235.88371 -33.741966 158.797 -124.13495 -135.88796 -235.88371 0 328800 -235.88422 -235.88422 -0.75469408 -9.738449 14.437933 -6.9635662 -235.88422 0 328900 -235.88433 -235.88433 0.073214117 0.10614426 0.32332671 -0.20982862 -235.88433 0 329000 -235.88434 -235.88434 -0.24000172 -0.57026233 -0.16263396 0.012891133 -235.88434 0 329100 -235.88434 -235.88434 0.1179083 -0.08718117 0.033286595 0.40761949 -235.88434 0 329200 -235.88434 -235.88434 0.012540938 0.17550688 -0.28149684 0.14361278 -235.88434 0 329300 -235.88434 -235.88434 -0.049775942 -0.042509561 -0.019394103 -0.087424163 -235.88434 0 329358 -235.88434 -235.88434 -0.014168401 -0.018096778 -0.010443536 -0.01396489 -235.88434 0 Loop time of 11.8005 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.883706308 -235.884336705 -235.884336705 Force two-norm initial, final = 0.534291 7.01689e-05 Force max component initial, final = 0.34577 3.93894e-05 Final line search alpha, max atom move = 1 3.93894e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.416 | 10.416 | 10.416 | 0.0 | 88.27 Neigh | 0.47756 | 0.47756 | 0.47756 | 0.0 | 4.05 Comm | 0.24893 | 0.24893 | 0.24893 | 0.0 | 2.11 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 0.02 Other | | 0.6561 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 329358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329358 -235.89446 -235.89446 -9.5491713 133.06439 -119.99971 -41.712191 -235.89446 0 329400 -235.89459 -235.89459 -4.7173723 -8.3146855 -3.2921575 -2.5452739 -235.89459 0 329500 -235.8946 -235.8946 -0.94486299 -1.1778188 -1.5183702 -0.13839991 -235.8946 0 329600 -235.8946 -235.8946 0.30866587 0.25540357 0.30807977 0.36251426 -235.8946 0 329700 -235.8946 -235.8946 -0.0079005604 -0.0035682775 0.0001883399 -0.020321744 -235.8946 0 329800 -235.8946 -235.8946 -3.9304999e-05 7.2192176e-05 -8.1223502e-05 -0.00010888367 -235.8946 0 329900 -235.8946 -235.8946 -3.1617737e-05 -2.9493123e-05 -3.3846472e-05 -3.1513615e-05 -235.8946 0 330000 -235.8946 -235.8946 -9.1363942e-08 1.4608826e-07 -7.7834156e-08 -3.4234594e-07 -235.8946 0 330079 -235.8946 -235.8946 -3.3070184e-08 -5.7078922e-08 -1.5014176e-08 -2.7117455e-08 -235.8946 0 Loop time of 14.2749 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.894457157 -235.894598705 -235.894598705 Force two-norm initial, final = 0.401486 1.52898e-10 Force max component initial, final = 0.289714 1.24242e-10 Final line search alpha, max atom move = 1 1.24242e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.089 | 13.089 | 13.089 | 0.0 | 91.69 Neigh | 0.22931 | 0.22931 | 0.22931 | 0.0 | 1.61 Comm | 0.25822 | 0.25822 | 0.25822 | 0.0 | 1.81 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.01 Other | | 0.696 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 330079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330079 -235.87517 -235.87517 20.194624 95.675036 -110.10795 75.016785 -235.87517 0 330100 -235.87538 -235.87538 -0.3465592 0.49433216 0.20398361 -1.7379934 -235.87538 0 330200 -235.8754 -235.8754 0.44835893 1.0465428 -0.40751822 0.70605225 -235.8754 0 330300 -235.8754 -235.8754 0.77013578 0.16638836 1.3860397 0.75797923 -235.8754 0 330400 -235.8754 -235.8754 0.36604119 0.37120724 0.7469988 -0.02008245 -235.8754 0 330500 -235.8754 -235.8754 -0.013404633 0.36569673 -0.27930002 -0.1266106 -235.8754 0 330600 -235.8754 -235.8754 0.040972962 0.018141938 -0.077502847 0.1822798 -235.8754 0 330700 -235.8754 -235.8754 0.061193602 0.063552258 -0.0023544091 0.12238296 -235.8754 0 330800 -235.8754 -235.8754 0.0027283246 -0.00019636584 0.0059796682 0.0024016713 -235.8754 0 330900 -235.8754 -235.8754 4.8613518e-05 -4.2978644e-05 -6.042647e-06 0.00019486185 -235.8754 0 330981 -235.8754 -235.8754 9.2419528e-07 -2.61292e-06 -1.859245e-07 5.5714304e-06 -235.8754 0 Loop time of 17.8373 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.87517241 -235.875400163 -235.875400163 Force two-norm initial, final = 0.3598 1.39196e-08 Force max component initial, final = 0.239726 1.21297e-08 Final line search alpha, max atom move = 1 1.21297e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.304 | 16.304 | 16.304 | 0.0 | 91.40 Neigh | 0.26712 | 0.26712 | 0.26712 | 0.0 | 1.50 Comm | 0.25258 | 0.25258 | 0.25258 | 0.0 | 1.42 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.01 Other | | 1.011 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 330981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330981 -235.82428 -235.82428 51.247506 48.862256 -95.360076 200.24034 -235.82428 0 331000 -235.82524 -235.82524 -34.597864 -70.314586 6.5461884 -40.025195 -235.82524 0 331100 -235.82542 -235.82542 -0.87790303 1.4625753 -0.13013146 -3.9661529 -235.82542 0 331200 -235.82543 -235.82543 -0.12190008 0.047085359 0.14274515 -0.55553076 -235.82543 0 331300 -235.82543 -235.82543 -0.15353403 -0.095415159 -0.22299857 -0.14218837 -235.82543 0 331400 -235.82543 -235.82543 0.19904683 0.22748497 0.17036806 0.19928745 -235.82543 0 331500 -235.82543 -235.82543 0.054031857 0.079118347 0.050700848 0.032276375 -235.82543 0 331600 -235.82543 -235.82543 -0.0077255482 -0.0013821642 -0.021256196 -0.00053828389 -235.82543 0 331700 -235.82543 -235.82543 -0.0028016063 0.024875927 0.035819528 -0.069100274 -235.82543 0 331800 -235.82543 -235.82543 0.00027372048 0.00020176369 0.00024754427 0.00037185348 -235.82543 0 331810 -235.82543 -235.82543 -3.4565466e-06 4.9823675e-05 4.2996231e-05 -0.00010318955 -235.82543 0 Loop time of 16.7497 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 = -235.824282555 -235.825432089 -235.825432089 Force two-norm initial, final = 0.50611 3.15254e-07 Force max component initial, final = 0.435983 2.24653e-07 Final line search alpha, max atom move = 1 2.24653e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.849 | 14.849 | 14.849 | 0.0 | 88.65 Neigh | 0.65011 | 0.65011 | 0.65011 | 0.0 | 3.88 Comm | 0.4024 | 0.4024 | 0.4024 | 0.0 | 2.40 Output | 0.016731 | 0.016731 | 0.016731 | 0.0 | 0.10 Modify | 0.018453 | 0.018453 | 0.018453 | 0.0 | 0.11 Other | | 0.8127 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 331810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331810 -235.7449 -235.7449 81.014693 0.15265111 -77.084703 319.97613 -235.7449 0 331900 -235.74761 -235.74761 -2.5876312 -2.0076702 2.4718145 -8.2270378 -235.74761 0 332000 -235.74765 -235.74765 0.66437478 0.77632234 -0.31235015 1.5291522 -235.74765 0 332100 -235.74766 -235.74766 -0.14703528 -0.29869245 0.24353445 -0.38594785 -235.74766 0 332200 -235.74766 -235.74766 0.19176235 0.42568156 -0.29381566 0.44342115 -235.74766 0 332300 -235.74766 -235.74766 0.05899173 0.19799081 -0.018229794 -0.0027858262 -235.74766 0 332400 -235.74766 -235.74766 -0.011361021 -0.055423321 0.01635443 0.0049858265 -235.74766 0 332500 -235.74766 -235.74766 0.003385335 -0.032269879 0.068510472 -0.026084588 -235.74766 0 332600 -235.74766 -235.74766 6.7946456e-05 -0.00020701387 0.00030344692 0.00010740631 -235.74766 0 332700 -235.74766 -235.74766 0.00038501634 0.00051257099 0.00020881519 0.00043366283 -235.74766 0 332800 -235.74766 -235.74766 8.2969653e-06 -2.9598065e-05 -1.9657991e-05 7.4146952e-05 -235.74766 0 332900 -235.74766 -235.74766 3.3935356e-07 3.8784446e-07 3.1473842e-07 3.1547781e-07 -235.74766 0 332984 -235.74766 -235.74766 9.8986235e-09 6.6064686e-09 1.058155e-08 1.2507852e-08 -235.74766 0 Loop time of 23.8385 on 1 procs for 1174 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 = -235.744896437 -235.747655474 -235.747655474 Force two-norm initial, final = 0.736479 5.33496e-11 Force max component initial, final = 0.696772 2.72329e-11 Final line search alpha, max atom move = 1 2.72329e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 89.61 Neigh | 0.61209 | 0.61209 | 0.61209 | 0.0 | 2.57 Comm | 0.48376 | 0.48376 | 0.48376 | 0.0 | 2.03 Output | 0.016908 | 0.016908 | 0.016908 | 0.0 | 0.07 Modify | 0.003525 | 0.003525 | 0.003525 | 0.0 | 0.01 Other | | 1.36 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 332984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332984 -235.6439 -235.6439 104.18312 -46.645748 -58.368068 417.56317 -235.6439 0 333000 -235.64786 -235.64786 2.1557398 13.826973 -4.4286114 -2.9311421 -235.64786 0 333100 -235.64839 -235.64839 0.58622918 7.534546 -4.4577944 -1.3180641 -235.64839 0 333200 -235.64843 -235.64843 0.49033665 -0.34277095 4.3340121 -2.5202312 -235.64843 0 333300 -235.64843 -235.64843 0.11499382 0.14042187 0.13971603 0.064843555 -235.64843 0 333400 -235.64843 -235.64843 0.066725135 -0.041015152 -0.089706489 0.33089705 -235.64843 0 333500 -235.64843 -235.64843 0.0089155744 0.0081598495 0.0098992296 0.0086876439 -235.64843 0 333600 -235.64843 -235.64843 -0.00060171821 -0.00093596917 0.0015951537 -0.0024643391 -235.64843 0 333700 -235.64843 -235.64843 1.2551318e-05 -0.00011528236 0.00013793245 1.5003865e-05 -235.64843 0 333773 -235.64843 -235.64843 2.0734727e-08 -1.4141617e-07 -1.6714705e-07 3.707674e-07 -235.64843 0 Loop time of 16.4679 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.643903958 -235.648434371 -235.648434371 Force two-norm initial, final = 0.949547 1.9398e-09 Force max component initial, final = 0.909458 8.07399e-10 Final line search alpha, max atom move = 0.5 4.03699e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.316 | 14.316 | 14.316 | 0.0 | 86.93 Neigh | 0.97894 | 0.97894 | 0.97894 | 0.0 | 5.94 Comm | 0.32913 | 0.32913 | 0.32913 | 0.0 | 2.00 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.10 Modify | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.01 Other | | 0.8252 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 134 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 : 333773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333773 -235.52992 -235.52992 119.54958 -84.556753 -41.4359 484.6414 -235.52992 0 333800 -235.53513 -235.53513 15.734312 37.058339 -4.9464924 15.091089 -235.53513 0 333900 -235.53581 -235.53581 -15.827579 -32.810372 -23.966748 9.2943843 -235.53581 0 334000 -235.53583 -235.53583 0.40243952 -0.040012794 0.056373825 1.1909575 -235.53583 0 334100 -235.53583 -235.53583 -0.42930506 -0.1799607 -0.96792532 -0.14002916 -235.53583 0 334200 -235.53583 -235.53583 0.0046899335 0.0028185917 0.0027102538 0.0085409549 -235.53583 0 334300 -235.53583 -235.53583 -1.6183273e-05 0.00057516386 -0.0008526006 0.00022888693 -235.53583 0 334400 -235.53583 -235.53583 -1.4824934e-06 -1.0478773e-05 7.9655971e-07 5.2347333e-06 -235.53583 0 334423 -235.53583 -235.53583 1.2788981e-06 1.7757746e-06 3.9454301e-06 -1.8845104e-06 -235.53583 0 Loop time of 13.4181 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.529922822 -235.535827419 -235.535827419 Force two-norm initial, final = 1.10468 1.67736e-08 Force max component initial, final = 1.05584 8.59802e-09 Final line search alpha, max atom move = 1 8.59802e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.673 | 11.673 | 11.673 | 0.0 | 87.00 Neigh | 0.7212 | 0.7212 | 0.7212 | 0.0 | 5.37 Comm | 0.17443 | 0.17443 | 0.17443 | 0.0 | 1.30 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.018134 | 0.018134 | 0.018134 | 0.0 | 0.14 Other | | 0.8307 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 94 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 : 334423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334423 -235.41136 -235.41136 127.27424 -110.2522 -26.900473 518.97539 -235.41136 0 334500 -235.41783 -235.41783 -1.0792589 -13.307905 -4.7473931 14.817521 -235.41783 0 334600 -235.41791 -235.41791 -1.7396731 -0.33308622 -1.5708663 -3.315067 -235.41791 0 334700 -235.41792 -235.41792 0.062475931 0.50495753 -0.047330081 -0.27019966 -235.41792 0 334800 -235.41792 -235.41792 0.20584898 0.38655245 0.15974767 0.071246831 -235.41792 0 334900 -235.41792 -235.41792 -0.038377944 -0.14445675 0.35894035 -0.32961743 -235.41792 0 335000 -235.41792 -235.41792 -0.011698046 0.02186843 -0.14393232 0.08696975 -235.41792 0 335100 -235.41792 -235.41792 0.10346601 0.058992589 0.21328747 0.03811796 -235.41792 0 335200 -235.41792 -235.41792 -0.05195726 -0.097421468 -0.019554597 -0.038895715 -235.41792 0 335300 -235.41792 -235.41792 -0.0027549515 -0.0034352686 -0.0031892966 -0.0016402892 -235.41792 0 335328 -235.41792 -235.41792 -0.0025856293 0.0012625765 -0.0052196686 -0.0037997957 -235.41792 0 Loop time of 18.8266 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411355988 -235.417919799 -235.417919799 Force two-norm initial, final = 1.18799 1.56564e-05 Force max component initial, final = 1.13099 1.13785e-05 Final line search alpha, max atom move = 1 1.13785e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.427 | 16.427 | 16.427 | 0.0 | 87.25 Neigh | 1.0073 | 1.0073 | 1.0073 | 0.0 | 5.35 Comm | 0.39477 | 0.39477 | 0.39477 | 0.0 | 2.10 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.023232 | 0.023232 | 0.023232 | 0.0 | 0.12 Other | | 0.9739 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 134 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 : 335328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335328 -235.29524 -235.29524 126.65777 -124.60846 -16.085754 520.66753 -235.29524 0 335400 -235.30155 -235.30155 -1.1045534 1.1270233 0.46529798 -4.9059815 -235.30155 0 335500 -235.30168 -235.30168 -6.3909404 -8.3757356 -6.4767642 -4.3203213 -235.30168 0 335600 -235.30169 -235.30169 0.086835812 0.26594501 0.38053392 -0.3859715 -235.30169 0 335700 -235.30169 -235.30169 -0.0051741014 -0.0063869429 -0.0075356161 -0.0015997453 -235.30169 0 335800 -235.30169 -235.30169 -0.0095536877 -0.041468573 -0.0075785827 0.020386093 -235.30169 0 335891 -235.30169 -235.30169 0.00093283794 0.0018918371 -0.00034944137 0.001256118 -235.30169 0 Loop time of 11.6116 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295236653 -235.301685223 -235.301685223 Force two-norm initial, final = 1.19725 8.41034e-06 Force max component initial, final = 1.13508 4.12664e-06 Final line search alpha, max atom move = 1 4.12664e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 87.08 Neigh | 0.59544 | 0.59544 | 0.59544 | 0.0 | 5.13 Comm | 0.28444 | 0.28444 | 0.28444 | 0.0 | 2.45 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 0.619 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 335891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335891 -235.18681 -235.18681 120.69992 -127.39194 -8.0291121 497.52081 -235.18681 0 335900 -235.19105 -235.19105 -234.51454 -317.15957 -103.3558 -283.02826 -235.19105 0 336000 -235.19256 -235.19256 1.405561 1.5759125 2.1685787 0.47219197 -235.19256 0 336100 -235.19257 -235.19257 0.45076145 0.42729369 0.73123152 0.19375915 -235.19257 0 336200 -235.19257 -235.19257 -0.054541175 0.21774761 -0.43789434 0.056523205 -235.19257 0 336300 -235.19257 -235.19257 0.00033921233 -0.0046272593 0.011703885 -0.0060589892 -235.19257 0 336400 -235.19257 -235.19257 0.0025590846 0.0045619061 -0.0043131465 0.0074284943 -235.19257 0 336500 -235.19257 -235.19257 0.025649108 0.045613671 0.015936293 0.015397361 -235.19257 0 336559 -235.19257 -235.19257 -0.0031237653 -0.0056239871 -0.0011029767 -0.0026443322 -235.19257 0 Loop time of 13.6863 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186810872 -235.192566861 -235.192566861 Force two-norm initial, final = 1.1476 1.92008e-05 Force max component initial, final = 1.08501 1.22716e-05 Final line search alpha, max atom move = 1 1.22716e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.953 | 11.953 | 11.953 | 0.0 | 87.34 Neigh | 0.69237 | 0.69237 | 0.69237 | 0.0 | 5.06 Comm | 0.20786 | 0.20786 | 0.20786 | 0.0 | 1.52 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.13 Other | | 0.8145 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 97 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 : 336559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336559 -235.08981 -235.08981 109.64515 -121.04137 -2.3817806 452.35859 -235.08981 0 336600 -235.09422 -235.09422 -3.7392099 0.84731793 -5.511924 -6.5530236 -235.09422 0 336700 -235.0945 -235.0945 -0.89574499 -1.307682 -0.20735856 -1.1721945 -235.0945 0 336800 -235.09451 -235.09451 0.24936397 0.13264133 0.66895128 -0.053500688 -235.09451 0 336900 -235.09451 -235.09451 -0.17246597 -0.82702024 0.065946506 0.24367582 -235.09451 0 337000 -235.09451 -235.09451 0.018965444 0.025997383 0.022291926 0.0086070236 -235.09451 0 337100 -235.09451 -235.09451 0.0022172935 -0.003536738 -0.0004377724 0.010626391 -235.09451 0 337200 -235.09451 -235.09451 -0.00062250984 -0.00076377683 -0.00078266342 -0.00032108927 -235.09451 0 337300 -235.09451 -235.09451 -8.2656664e-05 -0.0010231052 -0.0002534833 0.0010286185 -235.09451 0 337364 -235.09451 -235.09451 1.5787606e-08 -6.159033e-07 1.3830776e-06 -7.1981144e-07 -235.09451 0 Loop time of 16.578 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.089809961 -235.094511238 -235.094511238 Force two-norm initial, final = 1.04603 3.66717e-09 Force max component initial, final = 0.986863 3.01808e-09 Final line search alpha, max atom move = 1 3.01808e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.588 | 14.588 | 14.588 | 0.0 | 88.00 Neigh | 0.83716 | 0.83716 | 0.83716 | 0.0 | 5.05 Comm | 0.38539 | 0.38539 | 0.38539 | 0.0 | 2.32 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.01 Other | | 0.7643 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 337364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337364 -235.00669 -235.00669 94.51422 -109.63372 0.56391594 392.61246 -235.00669 0 337400 -235.00998 -235.00998 5.0191193 7.7430065 48.028365 -40.714013 -235.00998 0 337500 -235.01019 -235.01019 1.7654503 -3.5486793 0.8442044 8.0008256 -235.01019 0 337600 -235.0102 -235.0102 0.15406495 0.35474154 0.26579305 -0.15833974 -235.0102 0 337700 -235.0102 -235.0102 -0.36151098 -0.5813192 -0.44411351 -0.059100224 -235.0102 0 337800 -235.0102 -235.0102 0.011864164 0.004030425 0.043937588 -0.012375522 -235.0102 0 337900 -235.0102 -235.0102 0.091071835 0.065251327 0.13060218 0.077362001 -235.0102 0 338000 -235.0102 -235.0102 -0.0090096233 0.0029065307 -0.051487587 0.021552186 -235.0102 0 338100 -235.0102 -235.0102 -0.00034487466 0.0081193329 -0.014655753 0.0055017963 -235.0102 0 338186 -235.0102 -235.0102 -1.6184533e-07 -7.4401272e-07 1.0597624e-06 -8.0128565e-07 -235.0102 0 Loop time of 16.6944 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.006685797 -235.010196054 -235.010196054 Force two-norm initial, final = 0.91035 3.17322e-08 Force max component initial, final = 0.856806 7.47063e-09 Final line search alpha, max atom move = 1 7.47063e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.011 | 15.011 | 15.011 | 0.0 | 89.92 Neigh | 0.49 | 0.49 | 0.49 | 0.0 | 2.94 Comm | 0.32225 | 0.32225 | 0.32225 | 0.0 | 1.93 Output | 0.016658 | 0.016658 | 0.016658 | 0.0 | 0.10 Modify | 0.0024438 | 0.0024438 | 0.0024438 | 0.0 | 0.01 Other | | 0.8518 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 338186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338186 -234.93896 -234.93896 77.804156 -92.718887 2.3733995 323.75796 -234.93896 0 338200 -234.94093 -234.94093 1.5564981 -11.207952 -10.938958 26.816404 -234.94093 0 338300 -234.94131 -234.94131 -4.9647688 -3.2531502 -6.9909122 -4.650244 -234.94131 0 338400 -234.94132 -234.94132 0.1751674 -0.048696391 -0.084340389 0.65853897 -234.94132 0 338500 -234.94132 -234.94132 0.31440856 0.18648406 0.33822554 0.4185161 -234.94132 0 338600 -234.94132 -234.94132 0.059817772 0.054024528 0.067642992 0.057785795 -234.94132 0 338700 -234.94132 -234.94132 -0.039130288 -0.028848174 0.026025943 -0.11456863 -234.94132 0 338800 -234.94132 -234.94132 -0.033104753 -0.10102551 -0.04635927 0.048070525 -234.94132 0 338858 -234.94132 -234.94132 0.0099076744 0.0083682777 0.02400329 -0.0026485445 -234.94132 0 Loop time of 13.5645 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.938956777 -234.941318174 -234.941318174 Force two-norm initial, final = 0.75192 8.37677e-05 Force max component initial, final = 0.706751 5.2408e-05 Final line search alpha, max atom move = 1 5.2408e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 88.87 Neigh | 0.43653 | 0.43653 | 0.43653 | 0.0 | 3.22 Comm | 0.27609 | 0.27609 | 0.27609 | 0.0 | 2.04 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 0.02 Other | | 0.795 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 338858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338858 -234.88755 -234.88755 58.594981 -72.223039 2.029846 245.97813 -234.88755 0 338900 -234.88886 -234.88886 0.64686716 -0.32503153 -1.4780759 3.7437089 -234.88886 0 339000 -234.88892 -234.88892 -2.2199597 -4.3077211 -1.4954729 -0.85668527 -234.88892 0 339100 -234.88892 -234.88892 0.75752608 1.1964797 0.27758412 0.79851447 -234.88892 0 339200 -234.88892 -234.88892 -0.0044293741 0.58363074 -0.15335994 -0.44355892 -234.88892 0 339300 -234.88892 -234.88892 -0.16096443 -0.35204222 -0.15989823 0.029047154 -234.88892 0 339400 -234.88892 -234.88892 -0.099833608 -0.042804627 -0.006507706 -0.25018849 -234.88892 0 339500 -234.88892 -234.88892 -0.084446016 -0.083426675 0.028584157 -0.19849553 -234.88892 0 339600 -234.88892 -234.88892 -0.0023813357 -0.0017062447 -0.0036103253 -0.001827437 -234.88892 0 339700 -234.88892 -234.88892 -1.4832001e-06 -2.1667791e-06 2.373023e-06 -4.6558444e-06 -234.88892 0 339800 -234.88892 -234.88892 1.7087346e-06 1.7515083e-06 1.5466699e-06 1.8280258e-06 -234.88892 0 339840 -234.88892 -234.88892 -2.5419248e-09 -3.6891231e-08 4.9808349e-08 -2.0542892e-08 -234.88892 0 Loop time of 19.4515 on 1 procs for 982 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.887548044 -234.888922347 -234.888922347 Force two-norm initial, final = 0.572434 1.47161e-10 Force max component initial, final = 0.537092 1.08772e-10 Final line search alpha, max atom move = 1 1.08772e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 89.40 Neigh | 0.41865 | 0.41865 | 0.41865 | 0.0 | 2.15 Comm | 0.46941 | 0.46941 | 0.46941 | 0.0 | 2.41 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.018781 | 0.018781 | 0.018781 | 0.0 | 0.10 Other | | 1.155 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339840 -234.85298 -234.85298 39.33924 -49.181793 1.8241309 165.37538 -234.85298 0 339900 -234.85359 -234.85359 -2.4122167 2.5843364 -7.3162275 -2.5047588 -234.85359 0 340000 -234.85361 -234.85361 -0.3125776 1.4038667 -0.0074497371 -2.3341498 -234.85361 0 340100 -234.85361 -234.85361 -0.043808328 0.36400367 -0.38665109 -0.10877756 -234.85361 0 340200 -234.85361 -234.85361 0.00037970422 -0.0046372324 0.0059356051 -0.00015926004 -234.85361 0 340300 -234.85361 -234.85361 -0.00011142943 -0.00011292185 -0.00010456427 -0.00011680217 -234.85361 0 340400 -234.85361 -234.85361 -5.5982084e-07 -5.5192772e-07 -6.0744866e-07 -5.2008614e-07 -234.85361 0 340500 -234.85361 -234.85361 6.7617401e-09 2.0124042e-08 4.0391666e-08 -4.0230487e-08 -234.85361 0 340590 -234.85361 -234.85361 -2.8784499e-09 2.1311203e-09 -6.6764727e-09 -4.0899974e-09 -234.85361 0 Loop time of 14.9421 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.852978864 -234.853610135 -234.853610135 Force two-norm initial, final = 0.385363 1.93887e-11 Force max component initial, final = 0.361165 1.45823e-11 Final line search alpha, max atom move = 1 1.45823e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.416 | 13.416 | 13.416 | 0.0 | 89.79 Neigh | 0.37773 | 0.37773 | 0.37773 | 0.0 | 2.53 Comm | 0.329 | 0.329 | 0.329 | 0.0 | 2.20 Output | 0.016625 | 0.016625 | 0.016625 | 0.0 | 0.11 Modify | 0.018304 | 0.018304 | 0.018304 | 0.0 | 0.12 Other | | 0.7842 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 340590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340590 -234.83553 -234.83553 19.893275 -24.945706 1.066356 83.559176 -234.83553 0 340600 -234.83566 -234.83566 -3.9238629 0.15560287 -14.256005 2.3288139 -234.83566 0 340700 -234.8357 -234.8357 -0.14772562 -0.17584098 -0.58101569 0.31367982 -234.8357 0 340800 -234.8357 -234.8357 -0.0072890636 0.028768378 -0.050443388 -0.00019218054 -234.8357 0 340869 -234.8357 -234.8357 0.00029066509 -0.0022336765 0.0012956566 0.0018100152 -234.8357 0 Loop time of 5.70993 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.835525314 -234.835696378 -234.835696378 Force two-norm initial, final = 0.195015 9.53488e-06 Force max component initial, final = 0.182509 4.87923e-06 Final line search alpha, max atom move = 1 4.87923e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0002 | 5.0002 | 5.0002 | 0.0 | 87.57 Neigh | 0.25616 | 0.25616 | 0.25616 | 0.0 | 4.49 Comm | 0.14384 | 0.14384 | 0.14384 | 0.0 | 2.52 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.02 Other | | 0.3087 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 340869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340869 -234.83531 -234.83531 0.033123055 -1.1481414 0.030497018 1.2170136 -234.83531 0 340900 -234.83532 -234.83532 0.72648725 0.47915678 0.79423189 0.90607307 -234.83532 0 341000 -234.83533 -234.83533 -0.18616338 -0.57445814 -0.16176075 0.17772875 -234.83533 0 341100 -234.83533 -234.83533 -0.19356744 0.085486062 0.24341084 -0.90959921 -234.83533 0 341200 -234.83533 -234.83533 0.14981767 0.052476872 0.19114614 0.20583 -234.83533 0 341300 -234.83533 -234.83533 0.010394551 0.0063132192 0.017683575 0.0071868579 -234.83533 0 341393 -234.83533 -234.83533 0.00052685236 0.00047826816 0.0013311008 -0.00022881189 -234.83533 0 Loop time of 10.2317 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.835314095 -234.835326184 -234.835326184 Force two-norm initial, final = 0.0116631 3.41917e-06 Force max component initial, final = 0.00419206 2.90757e-06 Final line search alpha, max atom move = 1 2.90757e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5087 | 9.5087 | 9.5087 | 0.0 | 92.93 Neigh | 0.019002 | 0.019002 | 0.019002 | 0.0 | 0.19 Comm | 0.22485 | 0.22485 | 0.22485 | 0.0 | 2.20 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.18 Other | | 0.4609 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341393 -234.85236 -234.85236 -18.653896 23.671267 -0.71540941 -78.917545 -234.85236 0 341400 -234.85246 -234.85246 5.871589 7.3911599 2.2788987 7.9447082 -234.85246 0 341500 -234.85251 -234.85251 -0.9520807 0.33824878 1.2861977 -4.4806885 -234.85251 0 341600 -234.85251 -234.85251 0.15578508 0.29943275 0.090339445 0.077583032 -234.85251 0 341700 -234.85251 -234.85251 -0.037760426 -0.070447022 0.048408123 -0.09124238 -234.85251 0 341800 -234.85251 -234.85251 -0.00073489464 0.0025859529 -0.0081740208 0.003383384 -234.85251 0 341900 -234.85251 -234.85251 0.0014790759 0.0047424635 -0.0016511422 0.0013459064 -234.85251 0 342000 -234.85251 -234.85251 -0.00045027646 -0.00053560992 -0.00074666134 -6.8558139e-05 -234.85251 0 342100 -234.85251 -234.85251 -4.4653017e-07 -4.2357674e-07 -7.8545402e-07 -1.3055974e-07 -234.85251 0 342200 -234.85251 -234.85251 7.0534546e-11 5.4548371e-09 -4.4510921e-09 -7.9214137e-10 -234.85251 0 342287 -234.85251 -234.85251 -8.5421671e-10 -6.7907387e-10 -1.2674107e-09 -6.1616552e-10 -234.85251 0 Loop time of 17.5426 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.852358361 -234.852514485 -234.852514485 Force two-norm initial, final = 0.184243 4.0693e-12 Force max component initial, final = 0.172383 2.76832e-12 Final line search alpha, max atom move = 1 2.76832e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.868 | 15.868 | 15.868 | 0.0 | 90.45 Neigh | 0.22745 | 0.22745 | 0.22745 | 0.0 | 1.30 Comm | 0.36616 | 0.36616 | 0.36616 | 0.0 | 2.09 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.018821 | 0.018821 | 0.018821 | 0.0 | 0.11 Other | | 1.062 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 342287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342287 -234.88651 -234.88651 -37.182922 47.048716 -1.6045179 -156.99297 -234.88651 0 342300 -234.887 -234.887 2.6528351 3.0310468 0.44546345 4.4819951 -234.887 0 342400 -234.8871 -234.8871 -0.54262145 -0.94066221 -0.81348238 0.12628023 -234.8871 0 342500 -234.8871 -234.8871 -0.014741361 0.18041127 0.051964519 -0.27659988 -234.8871 0 342600 -234.88711 -234.88711 0.54798065 0.64454992 0.61293519 0.38645685 -234.88711 0 342700 -234.88711 -234.88711 -0.0031549225 0.0023225383 -0.0062786868 -0.0055086189 -234.88711 0 342800 -234.88711 -234.88711 0.0003099999 0.00046602202 0.00010743644 0.00035654124 -234.88711 0 342900 -234.88711 -234.88711 1.3383701e-05 0.00037783506 -0.00010086819 -0.00023681577 -234.88711 0 343000 -234.88711 -234.88711 -1.1047289e-06 2.0599724e-06 -1.0209756e-05 4.835597e-06 -234.88711 0 343057 -234.88711 -234.88711 2.4541911e-09 5.1950183e-08 -4.0337718e-08 -4.2498919e-09 -234.88711 0 Loop time of 15.1335 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.886513794 -234.887105293 -234.887105293 Force two-norm initial, final = 0.366042 1.96604e-10 Force max component initial, final = 0.342904 1.1345e-10 Final line search alpha, max atom move = 1 1.1345e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.548 | 13.548 | 13.548 | 0.0 | 89.52 Neigh | 0.36504 | 0.36504 | 0.36504 | 0.0 | 2.41 Comm | 0.23081 | 0.23081 | 0.23081 | 0.0 | 1.53 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.018267 | 0.018267 | 0.018267 | 0.0 | 0.12 Other | | 0.971 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343057 -234.9375 -234.9375 -56.068894 66.909836 -2.1821062 -232.93441 -234.9375 0 343100 -234.93873 -234.93873 -2.4521588 -5.3568766 -0.55459087 -1.4450091 -234.93873 0 343200 -234.9388 -234.9388 -0.25032005 -0.40418712 -0.18250457 -0.16426846 -234.9388 0 343300 -234.9388 -234.9388 -0.056443148 -0.25863585 0.05717432 0.032132084 -234.9388 0 343400 -234.9388 -234.9388 -0.019568184 0.047893239 0.1434355 -0.25003329 -234.9388 0 343500 -234.9388 -234.9388 -0.14845758 -0.027216204 -0.10337858 -0.31477797 -234.9388 0 343600 -234.9388 -234.9388 -0.0181259 -0.014083307 -0.025768279 -0.014526112 -234.9388 0 343700 -234.9388 -234.9388 -0.00031354949 -0.0018505532 4.5975927e-05 0.00086392875 -234.9388 0 343800 -234.9388 -234.9388 -5.2584259e-05 -0.00073196239 0.0005489109 2.529871e-05 -234.9388 0 343900 -234.9388 -234.9388 -3.8765082e-07 7.6062212e-06 -4.5148329e-06 -4.2543407e-06 -234.9388 0 343982 -234.9388 -234.9388 9.5120975e-09 -1.0430883e-06 -1.7248966e-06 2.7965212e-06 -234.9388 0 Loop time of 18.3253 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.937504874 -234.938804615 -234.938804615 Force two-norm initial, final = 0.541117 7.56966e-09 Force max component initial, final = 0.508711 6.10759e-09 Final line search alpha, max atom move = 1 6.10759e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 91.07 Neigh | 0.45267 | 0.45267 | 0.45267 | 0.0 | 2.47 Comm | 0.33954 | 0.33954 | 0.33954 | 0.0 | 1.85 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.019026 | 0.019026 | 0.019026 | 0.0 | 0.10 Other | | 0.8242 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 65 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 : 343982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343982 -235.00481 -235.00481 -72.704657 85.495443 -2.0192862 -301.59013 -235.00481 0 344000 -235.00674 -235.00674 3.6335818 -1.177904 7.8091403 4.2695089 -235.00674 0 344100 -235.00701 -235.00701 -2.5416052 3.8752596 -7.9185959 -3.5814793 -235.00701 0 344200 -235.00702 -235.00702 1.9161172 3.4374849 4.1706916 -1.859825 -235.00702 0 344300 -235.00702 -235.00702 -0.24703301 -0.32114276 0.34603992 -0.76599618 -235.00702 0 344400 -235.00703 -235.00703 0.38292304 0.34498477 0.51430024 0.2894841 -235.00703 0 344500 -235.00703 -235.00703 -0.1852006 -0.15274213 0.10188283 -0.5047425 -235.00703 0 344600 -235.00703 -235.00703 -0.041559775 -0.096186179 -0.048437748 0.019944602 -235.00703 0 344700 -235.00703 -235.00703 0.029237308 -0.0085267332 0.00020393534 0.096034723 -235.00703 0 344800 -235.00703 -235.00703 0.00035950588 0.00051969682 0.00048160151 7.7219306e-05 -235.00703 0 344900 -235.00703 -235.00703 -1.3336616e-07 -1.1936823e-05 1.3513253e-05 -1.9765286e-06 -235.00703 0 344993 -235.00703 -235.00703 -8.9039174e-10 4.0025057e-10 -2.8061209e-09 -2.6530492e-10 -235.00703 0 Loop time of 20.6358 on 1 procs for 1011 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.004807954 -235.007025542 -235.007025542 Force two-norm initial, final = 0.699976 1.04701e-11 Force max component initial, final = 0.658526 6.12606e-12 Final line search alpha, max atom move = 1 6.12606e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 88.18 Neigh | 0.84107 | 0.84107 | 0.84107 | 0.0 | 4.08 Comm | 0.40343 | 0.40343 | 0.40343 | 0.0 | 1.95 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.035722 | 0.035722 | 0.035722 | 0.0 | 0.17 Other | | 1.158 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 344993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344993 -235.08745 -235.08745 -87.729665 101.47442 -0.91669963 -363.74671 -235.08745 0 345000 -235.08966 -235.08966 23.433399 30.79294 11.782332 27.724927 -235.08966 0 345100 -235.09072 -235.09072 -3.6202927 -6.7616981 -0.46486664 -3.6343133 -235.09072 0 345200 -235.09073 -235.09073 -0.02850935 -0.38859803 -0.57038414 0.87345412 -235.09073 0 345300 -235.09073 -235.09073 -0.055369943 -0.22351758 -0.11843402 0.17584177 -235.09073 0 345400 -235.09073 -235.09073 0.13259217 0.10437763 0.21743143 0.075967444 -235.09073 0 345500 -235.09073 -235.09073 0.26211063 0.28556299 0.28784615 0.21292274 -235.09073 0 345600 -235.09073 -235.09073 -0.15860322 -0.34963987 -0.0055302356 -0.12063955 -235.09073 0 345700 -235.09073 -235.09073 -0.0044203653 0.017591849 -0.0073846375 -0.023468308 -235.09073 0 345800 -235.09073 -235.09073 -0.027417943 -0.050612589 -0.012679478 -0.018961762 -235.09073 0 345900 -235.09073 -235.09073 -0.0015885021 -0.007781664 0.007261738 -0.0042455802 -235.09073 0 346000 -235.09073 -235.09073 0.00098486205 7.5990026e-05 0.00091815787 0.0019604383 -235.09073 0 346100 -235.09073 -235.09073 -0.0039789673 -0.0036886734 -0.0067262903 -0.0015219382 -235.09073 0 346200 -235.09073 -235.09073 -0.00052737161 -0.0005566484 -0.00077811361 -0.00024735282 -235.09073 0 346300 -235.09073 -235.09073 -3.0193176e-05 -1.0868143e-05 -3.910497e-05 -4.0606415e-05 -235.09073 0 346400 -235.09073 -235.09073 -7.027277e-11 2.8950195e-10 2.1579334e-09 -2.6582537e-09 -235.09073 0 346480 -235.09073 -235.09073 -5.1563637e-09 -1.9467939e-08 -9.9809247e-09 1.3979773e-08 -235.09073 0 Loop time of 29.6855 on 1 procs for 1487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.087453964 -235.090733869 -235.090733869 Force two-norm initial, final = 0.843259 6.4268e-11 Force max component initial, final = 0.794053 4.248e-11 Final line search alpha, max atom move = 1 4.248e-11 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.534 | 26.534 | 26.534 | 0.0 | 89.38 Neigh | 0.78874 | 0.78874 | 0.78874 | 0.0 | 2.66 Comm | 0.55631 | 0.55631 | 0.55631 | 0.0 | 1.87 Output | 0.017076 | 0.017076 | 0.017076 | 0.0 | 0.06 Modify | 0.020443 | 0.020443 | 0.020443 | 0.0 | 0.07 Other | | 1.769 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346480 -235.18386 -235.18386 -100.52892 111.58832 1.8111693 -414.98626 -235.18386 0 346500 -235.1877 -235.1877 -29.063101 34.798262 -116.76077 -5.2267956 -235.1877 0 346600 -235.18823 -235.18823 -0.66672284 1.3769969 -0.11747706 -3.2596884 -235.18823 0 346700 -235.18825 -235.18825 0.7905288 0.84665207 0.33614485 1.1887895 -235.18825 0 346800 -235.18825 -235.18825 0.099433541 0.060800449 -0.32933066 0.56683083 -235.18825 0 346900 -235.18825 -235.18825 -0.03941976 -0.19767779 -0.023125199 0.10254371 -235.18825 0 347000 -235.18825 -235.18825 0.017343809 0.0095560078 0.023226808 0.019248612 -235.18825 0 347100 -235.18825 -235.18825 -0.0021138631 -0.0044911733 0.00082156217 -0.0026719781 -235.18825 0 347147 -235.18825 -235.18825 0.00024403581 0.00086502012 0.00064815164 -0.00078106432 -235.18825 0 Loop time of 13.9624 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.183864121 -235.188249034 -235.188249034 Force two-norm initial, final = 0.959829 3.75743e-06 Force max component initial, final = 0.905645 1.88684e-06 Final line search alpha, max atom move = 1 1.88684e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.032 | 12.032 | 12.032 | 0.0 | 86.17 Neigh | 0.81766 | 0.81766 | 0.81766 | 0.0 | 5.86 Comm | 0.32763 | 0.32763 | 0.32763 | 0.0 | 2.35 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.03458 | 0.03458 | 0.03458 | 0.0 | 0.25 Other | | 0.7502 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 134 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 : 347147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347147 -235.2916 -235.2916 -109.71647 116.32942 7.2032167 -452.68205 -235.2916 0 347200 -235.2968 -235.2968 2.7105105 4.2563353 2.5329687 1.3422276 -235.2968 0 347300 -235.29695 -235.29695 -0.41624854 0.50704306 -2.6005053 0.84471657 -235.29695 0 347400 -235.29695 -235.29695 0.18337973 0.58189976 -0.63866947 0.6069089 -235.29695 0 347500 -235.29695 -235.29695 0.4173725 1.1835372 0.51055178 -0.44197144 -235.29695 0 347600 -235.29695 -235.29695 0.049956943 0.023124594 0.090577946 0.036168288 -235.29695 0 347700 -235.29695 -235.29695 0.042541329 0.001340479 0.082018805 0.044264701 -235.29695 0 347800 -235.29695 -235.29695 -0.0074615819 -0.04337006 0.0085663013 0.012419013 -235.29695 0 347900 -235.29695 -235.29695 -0.0053396816 0.0010342807 0.014267032 -0.031320358 -235.29695 0 348000 -235.29695 -235.29695 1.0075082e-06 -2.1252674e-05 -1.8510228e-05 4.2785426e-05 -235.29695 0 348100 -235.29695 -235.29695 -2.4669801e-07 -2.2885027e-07 -2.0715496e-07 -3.0408879e-07 -235.29695 0 348154 -235.29695 -235.29695 -2.4012967e-08 -2.3430614e-08 -6.1168772e-08 1.2560485e-08 -235.29695 0 Loop time of 20.2546 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291604713 -235.296953017 -235.296953017 Force two-norm initial, final = 1.04439 1.45919e-10 Force max component initial, final = 0.987584 1.33411e-10 Final line search alpha, max atom move = 1 1.33411e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 88.78 Neigh | 0.77568 | 0.77568 | 0.77568 | 0.0 | 3.83 Comm | 0.39821 | 0.39821 | 0.39821 | 0.0 | 1.97 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0026476 | 0.0026476 | 0.0026476 | 0.0 | 0.01 Other | | 1.095 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 112 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 : 348154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348154 -235.40695 -235.40695 -115.74167 112.95606 14.20769 -474.38877 -235.40695 0 348200 -235.41253 -235.41253 -6.6560915 -18.624425 9.3418784 -10.685728 -235.41253 0 348300 -235.41293 -235.41293 0.2884357 2.196181 -1.7819695 0.45109556 -235.41293 0 348400 -235.41295 -235.41295 0.23083977 -0.24727535 0.94098016 -0.0011855127 -235.41295 0 348500 -235.41295 -235.41295 0.16767813 -0.14137436 0.35852223 0.28588651 -235.41295 0 348600 -235.41295 -235.41295 -0.0042213384 -0.0070199601 -0.019465795 0.01382174 -235.41295 0 348700 -235.41295 -235.41295 -0.083417485 -0.051944886 -0.023783424 -0.17452415 -235.41295 0 348800 -235.41295 -235.41295 -0.012676926 -0.0013798604 -0.0229035 -0.013747419 -235.41295 0 348900 -235.41295 -235.41295 -0.00064118781 -0.00024209108 -0.00031520872 -0.0013662636 -235.41295 0 349000 -235.41295 -235.41295 1.6650481e-08 -1.5269543e-07 -9.480752e-08 2.9745439e-07 -235.41295 0 349100 -235.41295 -235.41295 -1.6954869e-09 -3.7561655e-10 -2.1164506e-09 -2.5943935e-09 -235.41295 0 349200 -235.41295 -235.41295 -1.9116801e-09 -2.5566208e-09 -6.5148257e-10 -2.5269369e-09 -235.41295 0 349279 -235.41295 -235.41295 1.3448609e-09 3.2973055e-09 6.3314144e-10 1.0413583e-10 -235.41295 0 Loop time of 22.5851 on 1 procs for 1125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406952877 -235.41294913 -235.41294913 Force two-norm initial, final = 1.09029 7.41759e-12 Force max component initial, final = 1.03457 7.18685e-12 Final line search alpha, max atom move = 1 7.18685e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.028 | 20.028 | 20.028 | 0.0 | 88.68 Neigh | 0.85291 | 0.85291 | 0.85291 | 0.0 | 3.78 Comm | 0.42929 | 0.42929 | 0.42929 | 0.0 | 1.90 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0028439 | 0.0028439 | 0.0028439 | 0.0 | 0.01 Other | | 1.272 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 128 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 : 349279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349279 -235.52475 -235.52475 -115.41928 101.48494 24.422067 -472.16484 -235.52475 0 349300 -235.53015 -235.53015 -6.6214461 -9.6526514 -1.8391918 -8.372495 -235.53015 0 349400 -235.53083 -235.53083 1.0113752 0.14525425 3.1487264 -0.25985502 -235.53083 0 349500 -235.53086 -235.53086 -0.99739085 -1.690557 0.05992846 -1.361544 -235.53086 0 349600 -235.53086 -235.53086 0.80765997 0.55199125 0.64819341 1.2227953 -235.53086 0 349700 -235.53086 -235.53086 0.073435397 -0.20521744 0.12540086 0.30012277 -235.53086 0 349800 -235.53086 -235.53086 -0.085786967 -0.20761222 -0.075463939 0.025715253 -235.53086 0 349900 -235.53086 -235.53086 -0.036010252 -0.025719937 -0.016256063 -0.066054756 -235.53086 0 350000 -235.53086 -235.53086 -7.7038208e-05 0.00075255925 0.00038945328 -0.0013731272 -235.53086 0 350100 -235.53086 -235.53086 -0.00049329448 -0.00052490959 -0.0019825666 0.0010275927 -235.53086 0 350140 -235.53086 -235.53086 -4.9704179e-05 -6.7409522e-05 -0.0001365687 5.4865684e-05 -235.53086 0 Loop time of 17.6293 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.524747361 -235.530858096 -235.530858096 Force two-norm initial, final = 1.08124 3.53981e-07 Force max component initial, final = 1.02936 2.97643e-07 Final line search alpha, max atom move = 1 2.97643e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.345 | 15.345 | 15.345 | 0.0 | 87.05 Neigh | 0.71342 | 0.71342 | 0.71342 | 0.0 | 4.05 Comm | 0.54043 | 0.54043 | 0.54043 | 0.0 | 3.07 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.018777 | 0.018777 | 0.018777 | 0.0 | 0.11 Other | | 1.011 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 127 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350140 -235.63821 -235.63821 -110.124 78.042632 37.429665 -445.84431 -235.63821 0 350200 -235.64356 -235.64356 10.407556 21.119798 1.2359761 8.866893 -235.64356 0 350300 -235.64376 -235.64376 -2.3222078 -3.7909657 -2.1946844 -0.98097343 -235.64376 0 350400 -235.64377 -235.64377 -0.26264922 -0.36518973 0.059159987 -0.48191792 -235.64377 0 350500 -235.64377 -235.64377 -0.49375475 -1.5237934 -0.081657164 0.12418628 -235.64377 0 350600 -235.64377 -235.64377 0.084196954 0.11231706 0.090252719 0.050021077 -235.64377 0 350700 -235.64377 -235.64377 -0.062368948 -0.049677292 -0.080292759 -0.057136794 -235.64377 0 350800 -235.64377 -235.64377 0.0024801608 -0.00028601615 3.0249666e-05 0.007696249 -235.64377 0 350807 -235.64377 -235.64377 0.0075828491 0.0083617886 0.0089227484 0.0054640103 -235.64377 0 Loop time of 13.7898 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.638213788 -235.643770285 -235.643770285 Force two-norm initial, final = 1.01595 3.86738e-05 Force max component initial, final = 0.971637 1.94398e-05 Final line search alpha, max atom move = 1 1.94398e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.796 | 11.796 | 11.796 | 0.0 | 85.54 Neigh | 0.93132 | 0.93132 | 0.93132 | 0.0 | 6.75 Comm | 0.24854 | 0.24854 | 0.24854 | 0.0 | 1.80 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 0.8115 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 350807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350807 -235.7393 -235.7393 -97.106369 44.856625 53.266863 -389.4426 -235.7393 0 350900 -235.74343 -235.74343 10.07303 15.984574 11.879175 2.3553416 -235.74343 0 351000 -235.74362 -235.74362 1.1268034 -2.2810095 2.7466478 2.914772 -235.74362 0 351100 -235.74363 -235.74363 -0.68297508 -1.1003761 -1.6723695 0.72382039 -235.74363 0 351200 -235.74363 -235.74363 0.18227236 0.97868129 0.17941646 -0.61128066 -235.74363 0 351300 -235.74363 -235.74363 -0.57650948 -0.45364205 -0.57541605 -0.70047033 -235.74363 0 351400 -235.74363 -235.74363 -0.079153843 -0.20868494 -0.27555306 0.24677647 -235.74363 0 351500 -235.74363 -235.74363 -0.12061938 -0.32052886 -0.1728951 0.13156584 -235.74363 0 351600 -235.74363 -235.74363 -0.1006789 -0.19792288 -0.089370507 -0.01474331 -235.74363 0 351700 -235.74363 -235.74363 -0.0088711215 -0.057583857 0.011393818 0.019576674 -235.74363 0 351800 -235.74363 -235.74363 -0.0096779099 -0.040401216 0.0011098671 0.010257619 -235.74363 0 351900 -235.74363 -235.74363 -0.000139101 -0.000330225 0.0004500919 -0.00053716991 -235.74363 0 352000 -235.74363 -235.74363 3.3633032e-05 2.2701038e-05 6.5555879e-05 1.2642179e-05 -235.74363 0 352100 -235.74363 -235.74363 9.0757624e-08 -6.0367072e-09 5.2339318e-07 -2.4508361e-07 -235.74363 0 352200 -235.74363 -235.74363 -5.1441723e-09 -1.7057369e-08 -1.3156518e-10 1.7564168e-09 -235.74363 0 352300 -235.74363 -235.74363 -3.341687e-09 -5.399572e-09 -2.5513897e-09 -2.0740993e-09 -235.74363 0 352312 -235.74363 -235.74363 -5.7080687e-09 -7.7049976e-09 -7.1471916e-09 -2.2720169e-09 -235.74363 0 Loop time of 30.7723 on 1 procs for 1505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.739300954 -235.743626849 -235.743626849 Force two-norm initial, final = 0.885388 2.3812e-11 Force max component initial, final = 0.84845 1.67793e-11 Final line search alpha, max atom move = 1 1.67793e-11 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.672 | 26.672 | 26.672 | 0.0 | 86.68 Neigh | 1.758 | 1.758 | 1.758 | 0.0 | 5.71 Comm | 0.70487 | 0.70487 | 0.70487 | 0.0 | 2.29 Output | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.00 Modify | 0.040626 | 0.040626 | 0.040626 | 0.0 | 0.13 Other | | 1.596 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 259 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352312 -235.81965 -235.81965 -76.678097 2.4277856 72.027643 -304.48972 -235.81965 0 352400 -235.82229 -235.82229 -5.4800362 -8.7983284 -4.403199 -3.2385812 -235.82229 0 352500 -235.82234 -235.82234 -1.0131011 -3.566171 -0.14031876 0.66718651 -235.82234 0 352600 -235.82234 -235.82234 0.58178063 0.12230448 0.23387232 1.3891651 -235.82234 0 352700 -235.82234 -235.82234 -0.063834016 -0.069816994 -0.074324379 -0.047360676 -235.82234 0 352800 -235.82234 -235.82234 0.064606958 0.090991924 0.084287162 0.018541788 -235.82234 0 352900 -235.82234 -235.82234 0.027457551 0.034382108 0.03322322 0.014767326 -235.82234 0 353000 -235.82234 -235.82234 0.038937475 0.04365651 0.051043175 0.02211274 -235.82234 0 353100 -235.82234 -235.82234 0.049703215 0.05032636 0.058061119 0.040722166 -235.82234 0 353200 -235.82234 -235.82234 0.0048232868 0.0072237772 -0.025970643 0.033216726 -235.82234 0 353300 -235.82234 -235.82234 0.041497185 0.067185515 0.035140726 0.022165314 -235.82234 0 353400 -235.82234 -235.82234 -0.085772538 -0.085254586 -0.095182178 -0.076880851 -235.82234 0 353500 -235.82234 -235.82234 -0.00022205884 -0.00038173426 -0.00047045552 0.00018601325 -235.82234 0 353600 -235.82234 -235.82234 -2.4862363e-06 4.3105048e-06 1.2252521e-05 -2.4021735e-05 -235.82234 0 353700 -235.82234 -235.82234 -1.9802247e-07 -4.4284513e-07 -1.8350856e-07 3.2286291e-08 -235.82234 0 353721 -235.82234 -235.82234 -4.8829995e-09 9.7228152e-08 -6.3423811e-08 -4.8453339e-08 -235.82234 0 Loop time of 28.0973 on 1 procs for 1409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819646359 -235.822339864 -235.822339864 Force two-norm initial, final = 0.700134 2.76942e-10 Force max component initial, final = 0.663191 2.1171e-10 Final line search alpha, max atom move = 1 2.1171e-10 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.041 | 25.041 | 25.041 | 0.0 | 89.12 Neigh | 0.85277 | 0.85277 | 0.85277 | 0.0 | 3.04 Comm | 0.65926 | 0.65926 | 0.65926 | 0.0 | 2.35 Output | 0.016999 | 0.016999 | 0.016999 | 0.0 | 0.06 Modify | 0.0043905 | 0.0043905 | 0.0043905 | 0.0 | 0.02 Other | | 1.523 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 116 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 : 353721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353721 -235.87229 -235.87229 -50.079038 -44.971387 91.405108 -196.67084 -235.87229 0 353800 -235.87342 -235.87342 10.978332 23.370555 1.0302802 8.53416 -235.87342 0 353900 -235.87345 -235.87345 -0.060411028 0.058735631 -0.67631654 0.43634782 -235.87345 0 354000 -235.87345 -235.87345 0.12191742 -0.15726275 0.27554767 0.24746733 -235.87345 0 354100 -235.87345 -235.87345 0.061808448 -0.14235263 -0.14691041 0.47468839 -235.87345 0 354200 -235.87345 -235.87345 -0.0031694222 -0.0089307648 0.031208895 -0.031786397 -235.87345 0 354300 -235.87345 -235.87345 -7.8263348e-05 -3.6049628e-05 -0.00010134592 -9.73945e-05 -235.87345 0 354399 -235.87345 -235.87345 3.2455753e-06 7.1616166e-06 -2.8429034e-06 5.4180128e-06 -235.87345 0 Loop time of 13.8064 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.872285086 -235.87344729 -235.87344729 Force two-norm initial, final = 0.493711 2.24104e-08 Force max component initial, final = 0.42827 1.55937e-08 Final line search alpha, max atom move = 1 1.55937e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.316 | 12.316 | 12.316 | 0.0 | 89.20 Neigh | 0.61045 | 0.61045 | 0.61045 | 0.0 | 4.42 Comm | 0.279 | 0.279 | 0.279 | 0.0 | 2.02 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.13 Other | | 0.5822 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 354399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354399 -235.89362 -235.89362 -20.636085 -92.316932 108.12848 -77.719808 -235.89362 0 354400 -235.89366 -235.89366 23.485391 9.1480235 23.703149 37.605002 -235.89366 0 354500 -235.89386 -235.89386 -0.70144304 -1.2285781 -0.58520674 -0.29054427 -235.89386 0 354600 -235.89386 -235.89386 0.56884359 0.78309445 0.27293621 0.6505001 -235.89386 0 354700 -235.89386 -235.89386 -0.3206494 -0.26425988 -0.21808308 -0.47960524 -235.89386 0 354800 -235.89386 -235.89386 -0.59765974 -0.30641944 -0.93576192 -0.55079785 -235.89386 0 354900 -235.89386 -235.89386 -0.075217257 -0.12451462 0.035685498 -0.13682265 -235.89386 0 355000 -235.89386 -235.89386 -0.015128816 -0.0034263242 -0.014465119 -0.027495005 -235.89386 0 355100 -235.89386 -235.89386 -0.016041434 -0.021895767 -0.00095008298 -0.025278451 -235.89386 0 355200 -235.89386 -235.89386 0.00010392016 0.0002154239 0.00041221479 -0.00031587821 -235.89386 0 355300 -235.89386 -235.89386 1.9759179e-05 2.0882928e-05 1.7716004e-05 2.0678605e-05 -235.89386 0 355369 -235.89386 -235.89386 -1.0413633e-08 3.028655e-08 -3.0705105e-08 -3.0822344e-08 -235.89386 0 Loop time of 19.2309 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.893616695 -235.893859468 -235.893859468 Force two-norm initial, final = 0.355667 5.10858e-10 Force max component initial, final = 0.23543 1.4375e-10 Final line search alpha, max atom move = 1 1.4375e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.247 | 17.247 | 17.247 | 0.0 | 89.69 Neigh | 0.44621 | 0.44621 | 0.44621 | 0.0 | 2.32 Comm | 0.43281 | 0.43281 | 0.43281 | 0.0 | 2.25 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.00 Modify | 0.035663 | 0.035663 | 0.035663 | 0.0 | 0.19 Other | | 1.068 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 355369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355369 -235.8846 -235.8846 8.7199101 -133.16397 120.9681 38.355606 -235.8846 0 355400 -235.88473 -235.88473 0.96075739 -1.2481027 2.4671796 1.6631953 -235.88473 0 355500 -235.88473 -235.88473 0.1847046 -0.11830196 0.40547187 0.26694388 -235.88473 0 355600 -235.88473 -235.88473 0.52234351 0.34843205 0.50603667 0.7125618 -235.88473 0 355700 -235.88473 -235.88473 0.050612877 0.2965515 0.080753802 -0.22546667 -235.88473 0 355800 -235.88473 -235.88473 -0.0075160652 0.13828986 -0.06116316 -0.099674895 -235.88473 0 355900 -235.88473 -235.88473 0.052499082 0.12036891 0.1303085 -0.093180166 -235.88473 0 356000 -235.88473 -235.88473 0.039573665 0.042935886 0.048201717 0.027583392 -235.88473 0 356100 -235.88473 -235.88473 0.054195914 0.037252172 -0.045305509 0.17064108 -235.88473 0 356200 -235.88473 -235.88473 -0.0071233706 -0.0015575291 0.0049575395 -0.024770122 -235.88473 0 356254 -235.88473 -235.88473 -0.01272982 -0.0026610481 -0.018202437 -0.017325975 -235.88473 0 Loop time of 17.3225 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.884602044 -235.88473454 -235.88473454 Force two-norm initial, final = 0.401346 5.58561e-05 Force max component initial, final = 0.289925 3.96227e-05 Final line search alpha, max atom move = 1 3.96227e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.981 | 15.981 | 15.981 | 0.0 | 92.25 Neigh | 0.072588 | 0.072588 | 0.072588 | 0.0 | 0.42 Comm | 0.52969 | 0.52969 | 0.52969 | 0.0 | 3.06 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0028539 | 0.0028539 | 0.0028539 | 0.0 | 0.02 Other | | 0.7361 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 356254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356254 -235.85044 -235.85044 33.237625 -163.17795 127.10518 135.78565 -235.85044 0 356300 -235.85103 -235.85103 0.60584175 -1.9924149 5.4323622 -1.622422 -235.85103 0 356400 -235.85105 -235.85105 0.55886893 -0.90174393 1.2814115 1.2969393 -235.85105 0 356500 -235.85105 -235.85105 0.49468615 0.18025906 0.73861454 0.56518485 -235.85105 0 356600 -235.85105 -235.85105 -0.12363285 -0.20755601 -0.20940618 0.046063646 -235.85105 0 356700 -235.85105 -235.85105 0.028999669 -0.036894653 -0.15726905 0.28116271 -235.85105 0 356800 -235.85105 -235.85105 0.18893723 0.1075482 0.20141895 0.25784453 -235.85105 0 356900 -235.85105 -235.85105 -0.086882995 -0.11896046 -0.068056403 -0.073632121 -235.85105 0 357000 -235.85105 -235.85105 -0.013300071 -0.01416612 -0.028577042 0.0028429503 -235.85105 0 357100 -235.85105 -235.85105 -0.00065338388 -0.00019959682 0.00070079676 -0.0024613516 -235.85105 0 357200 -235.85105 -235.85105 -3.4831231e-06 3.5511828e-06 -8.11076e-06 -5.8897921e-06 -235.85105 0 357267 -235.85105 -235.85105 9.7031714e-08 3.7048522e-07 1.6278357e-06 -1.7072258e-06 -235.85105 0 Loop time of 19.9915 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.850436334 -235.851054774 -235.851054774 Force two-norm initial, final = 0.543706 5.43042e-09 Force max component initial, final = 0.35528 3.7168e-09 Final line search alpha, max atom move = 1 3.7168e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 91.21 Neigh | 0.37231 | 0.37231 | 0.37231 | 0.0 | 1.86 Comm | 0.37048 | 0.37048 | 0.37048 | 0.0 | 1.85 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.0029862 | 0.0029862 | 0.0029862 | 0.0 | 0.01 Other | | 1.01 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357267 -235.80081 -235.80081 50.555667 2.3105545 -48.107694 197.46414 -235.80081 0 357300 -235.8018 -235.8018 -1.750751 -3.0434649 -5.6900821 3.481294 -235.8018 0 357400 -235.80188 -235.80188 -0.63054093 -0.18100942 -0.30250108 -1.4081123 -235.80188 0 357500 -235.80188 -235.80188 -0.14797065 0.5607204 -0.31786876 -0.68676359 -235.80188 0 357600 -235.80188 -235.80188 0.0076667937 0.18148778 -0.12118439 -0.037303002 -235.80188 0 357700 -235.80188 -235.80188 -0.030073308 0.02559014 -0.087364403 -0.028445661 -235.80188 0 357800 -235.80188 -235.80188 0.012245511 -0.0037579823 0.017387796 0.023106719 -235.80188 0 357817 -235.80188 -235.80188 -0.0074544256 -0.010990687 -0.0085785259 -0.0027940638 -235.80188 0 Loop time of 11.1824 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.800805139 -235.80187888 -235.80187888 Force two-norm initial, final = 0.454791 3.52436e-05 Force max component initial, final = 0.429965 2.39346e-05 Final line search alpha, max atom move = 1 2.39346e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7865 | 9.7865 | 9.7865 | 0.0 | 87.52 Neigh | 0.49844 | 0.49844 | 0.49844 | 0.0 | 4.46 Comm | 0.34006 | 0.34006 | 0.34006 | 0.0 | 3.04 Output | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.15 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.01 Other | | 0.5393 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 357817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357817 -235.74134 -235.74134 59.934188 -172.20931 110.55303 241.45885 -235.74134 0 357900 -235.74299 -235.74299 5.0508637 4.3119219 -1.5433408 12.38401 -235.74299 0 358000 -235.743 -235.743 0.1582423 -0.093600964 -0.71401825 1.2823461 -235.743 0 358100 -235.743 -235.743 0.96685334 0.9806694 0.54489451 1.3749961 -235.743 0 358200 -235.743 -235.743 0.2288888 0.041829833 0.3680359 0.27680067 -235.743 0 358300 -235.743 -235.743 0.045114315 0.076789372 0.0030699456 0.055483627 -235.743 0 358400 -235.743 -235.743 -0.048537252 -0.023364781 -0.01799271 -0.10425427 -235.743 0 358500 -235.743 -235.743 -0.00085253889 -0.02848965 -0.0067009735 0.032633006 -235.743 0 358600 -235.743 -235.743 -0.0040342762 -0.0037068427 -0.0007887858 -0.0076072 -235.743 0 358700 -235.743 -235.743 -0.0010458011 -0.00065365892 -0.0012915135 -0.0011922307 -235.743 0 358800 -235.743 -235.743 -0.00026464772 -0.00039939456 -0.00038295334 -1.1595247e-05 -235.743 0 358900 -235.743 -235.743 3.4409972e-07 4.0742824e-06 4.7565028e-06 -7.798486e-06 -235.743 0 358943 -235.743 -235.743 4.287232e-08 9.1850314e-08 8.4635237e-07 -8.0958572e-07 -235.743 0 Loop time of 22.7122 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.741344822 -235.743002323 -235.743002323 Force two-norm initial, final = 0.701036 2.61381e-09 Force max component initial, final = 0.525826 1.84303e-09 Final line search alpha, max atom move = 1 1.84303e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.182 | 20.182 | 20.182 | 0.0 | 88.86 Neigh | 0.76758 | 0.76758 | 0.76758 | 0.0 | 3.38 Comm | 0.47587 | 0.47587 | 0.47587 | 0.0 | 2.10 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.00 Modify | 0.019871 | 0.019871 | 0.019871 | 0.0 | 0.09 Other | | 1.267 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 115 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 : 358943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358943 -235.67495 -235.67495 68.519714 -173.25544 104.38772 274.42687 -235.67495 0 359000 -235.67693 -235.67693 1.7704648 2.1652006 1.3073061 1.8388876 -235.67693 0 359100 -235.677 -235.677 1.6978389 0.39998313 3.2325549 1.4609787 -235.677 0 359200 -235.677 -235.677 -0.43559073 -1.2929595 -0.40330804 0.38949537 -235.677 0 359300 -235.677 -235.677 0.045452157 0.17103951 0.075838473 -0.11052151 -235.677 0 359400 -235.677 -235.677 0.062294836 0.060400813 0.017004092 0.1094796 -235.677 0 359500 -235.677 -235.677 0.10272169 0.28088616 0.047999578 -0.020720651 -235.677 0 359600 -235.677 -235.677 -0.004495924 -0.003367903 -0.0047773965 -0.0053424725 -235.677 0 359700 -235.677 -235.677 0.0004162807 0.00084062439 -0.0011518264 0.0015600441 -235.677 0 359800 -235.677 -235.677 0.0007392814 9.8528978e-05 0.0011334783 0.00098583693 -235.677 0 359900 -235.677 -235.677 -0.00026308576 -0.00023619084 -0.00023611534 -0.00031695111 -235.677 0 360000 -235.677 -235.677 4.471566e-08 -4.393156e-08 -2.4539025e-09 1.8053244e-07 -235.677 0 360100 -235.677 -235.677 -2.376226e-08 -2.9281181e-09 -2.8638745e-08 -3.9719918e-08 -235.677 0 360147 -235.677 -235.677 -5.3993703e-09 -3.3078102e-09 -1.4737936e-08 1.8476351e-09 -235.677 0 Loop time of 23.8841 on 1 procs for 1204 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.674954586 -235.677001468 -235.677001468 Force two-norm initial, final = 0.756312 3.53791e-11 Force max component initial, final = 0.597713 3.20998e-11 Final line search alpha, max atom move = 1 3.20998e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.5 | 21.5 | 21.5 | 0.0 | 90.02 Neigh | 0.58172 | 0.58172 | 0.58172 | 0.0 | 2.44 Comm | 0.4828 | 0.4828 | 0.4828 | 0.0 | 2.02 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.0036862 | 0.0036862 | 0.0036862 | 0.0 | 0.02 Other | | 1.315 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 88 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 : 360147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360147 -235.60888 -235.60888 69.065073 -162.86469 93.248357 276.81155 -235.60888 0 360200 -235.61083 -235.61083 1.5846345 3.4575834 -0.58604571 1.882366 -235.61083 0 360300 -235.61092 -235.61092 0.54595466 0.70775849 0.71498007 0.21512541 -235.61092 0 360400 -235.61092 -235.61092 0.34921921 0.62809254 -0.29197573 0.71154083 -235.61092 0 360500 -235.61092 -235.61092 0.0044859673 -0.087366581 -0.0193578 0.12018228 -235.61092 0 360600 -235.61092 -235.61092 -0.010552205 -0.0096574437 -0.010581301 -0.011417871 -235.61092 0 360700 -235.61092 -235.61092 5.3024597e-08 -8.4121334e-05 0.0001274075 -4.3127092e-05 -235.61092 0 360777 -235.61092 -235.61092 6.8983278e-06 -2.4476708e-06 2.1808341e-05 1.3343135e-06 -235.61092 0 Loop time of 12.581 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.608882667 -235.610918413 -235.610918413 Force two-norm initial, final = 0.742657 4.91682e-08 Force max component initial, final = 0.603021 4.75102e-08 Final line search alpha, max atom move = 1 4.75102e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.155 | 11.155 | 11.155 | 0.0 | 88.66 Neigh | 0.50935 | 0.50935 | 0.50935 | 0.0 | 4.05 Comm | 0.25123 | 0.25123 | 0.25123 | 0.0 | 2.00 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.01 Other | | 0.6636 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 360777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360777 -235.54869 -235.54869 63.67751 -142.4109 78.83249 254.61095 -235.54869 0 360800 -235.55018 -235.55018 -1.9007113 -14.059743 -9.6187387 17.976348 -235.55018 0 360900 -235.55039 -235.55039 0.77487309 1.3646715 -1.778951 2.7388988 -235.55039 0 361000 -235.55039 -235.55039 0.15988675 0.24656115 -0.031131076 0.26423018 -235.55039 0 361100 -235.55039 -235.55039 0.0084635375 -0.011827618 0.025520993 0.011697238 -235.55039 0 361200 -235.55039 -235.55039 -0.0036352786 -0.00067678809 -0.0095022182 -0.00072682944 -235.55039 0 361300 -235.55039 -235.55039 -1.125943e-06 -1.4611424e-06 -7.592537e-07 -1.1574329e-06 -235.55039 0 361336 -235.55039 -235.55039 -9.9231317e-08 -1.5300215e-07 -1.4892329e-07 4.2314908e-09 -235.55039 0 Loop time of 11.2068 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 = -235.548690729 -235.55038678 -235.55038678 Force two-norm initial, final = 0.671541 8.15903e-10 Force max component initial, final = 0.554759 3.33495e-10 Final line search alpha, max atom move = 1 3.33495e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9662 | 9.9662 | 9.9662 | 0.0 | 88.93 Neigh | 0.35155 | 0.35155 | 0.35155 | 0.0 | 3.14 Comm | 0.26175 | 0.26175 | 0.26175 | 0.0 | 2.34 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.01 Other | | 0.6255 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 65 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 : 361336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361336 -235.49841 -235.49841 53.413749 -116.15136 62.43822 213.95439 -235.49841 0 361400 -235.49957 -235.49957 1.3158884 8.098953 -4.4779518 0.3266638 -235.49957 0 361500 -235.49959 -235.49959 0.58716304 -0.53294122 1.5802288 0.71420154 -235.49959 0 361600 -235.4996 -235.4996 0.35994763 0.40337163 0.68756678 -0.011095505 -235.4996 0 361700 -235.4996 -235.4996 -0.2650093 -0.19977005 -0.28657671 -0.30868115 -235.4996 0 361800 -235.4996 -235.4996 0.0075181074 0.014781869 -0.0011009993 0.008873452 -235.4996 0 361900 -235.4996 -235.4996 -0.00027647243 0.0072541635 -0.0029404277 -0.0051431531 -235.4996 0 362000 -235.4996 -235.4996 -0.00189845 0.00031857848 -0.0033145303 -0.0026993981 -235.4996 0 362100 -235.4996 -235.4996 -2.1858287e-06 -8.7910123e-05 -9.0059902e-05 0.00017141254 -235.4996 0 362169 -235.4996 -235.4996 5.6275058e-10 2.8044842e-09 -8.8420619e-09 7.7258295e-09 -235.4996 0 Loop time of 16.5941 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.498406485 -235.499598101 -235.499598101 Force two-norm initial, final = 0.558767 1.00951e-10 Force max component initial, final = 0.466255 1.96948e-11 Final line search alpha, max atom move = 1 1.96948e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.926 | 14.926 | 14.926 | 0.0 | 89.94 Neigh | 0.47112 | 0.47112 | 0.47112 | 0.0 | 2.84 Comm | 0.25129 | 0.25129 | 0.25129 | 0.0 | 1.51 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.018724 | 0.018724 | 0.018724 | 0.0 | 0.11 Other | | 0.927 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 362169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362169 -235.4608 -235.4608 38.93453 -87.059801 44.790355 159.07303 -235.4608 0 362200 -235.46143 -235.46143 0.61388754 -17.317721 7.3434864 11.815897 -235.46143 0 362300 -235.46147 -235.46147 0.17190219 0.26835489 -0.070874343 0.31822601 -235.46147 0 362400 -235.46147 -235.46147 -0.085782263 -0.18804379 0.12148153 -0.19078453 -235.46147 0 362500 -235.46147 -235.46147 -0.037983185 -0.048489397 -0.079858596 0.014398438 -235.46147 0 362600 -235.46147 -235.46147 -0.00098913126 -0.028394493 0.012372667 0.013054431 -235.46147 0 362700 -235.46147 -235.46147 2.770086e-05 5.4259431e-05 6.4503047e-05 -3.5659897e-05 -235.46147 0 362800 -235.46147 -235.46147 -2.5166059e-06 -2.8440625e-05 -9.6261409e-05 0.00011715222 -235.46147 0 362900 -235.46147 -235.46147 3.2954754e-07 -3.5264486e-07 -1.1998708e-07 1.4612746e-06 -235.46147 0 362963 -235.46147 -235.46147 8.0074638e-09 1.1031197e-08 -1.6123626e-09 1.4603557e-08 -235.46147 0 Loop time of 15.78 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 = -235.460799122 -235.461467545 -235.461467545 Force two-norm initial, final = 0.415481 4.68091e-11 Force max component initial, final = 0.346707 3.18275e-11 Final line search alpha, max atom move = 1 3.18275e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.142 | 14.142 | 14.142 | 0.0 | 89.62 Neigh | 0.38341 | 0.38341 | 0.38341 | 0.0 | 2.43 Comm | 0.34893 | 0.34893 | 0.34893 | 0.0 | 2.21 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.018639 | 0.018639 | 0.018639 | 0.0 | 0.12 Other | | 0.8866 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 362963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362963 -235.43758 -235.43758 24.510943 -53.008757 27.373505 99.168081 -235.43758 0 363000 -235.43782 -235.43782 0.67878046 0.92691914 2.3493554 -1.2399332 -235.43782 0 363100 -235.43784 -235.43784 -1.0597444 -0.090154969 -1.9813066 -1.1077715 -235.43784 0 363200 -235.43784 -235.43784 -0.014966327 -0.025012737 0.011964775 -0.031851018 -235.43784 0 363300 -235.43784 -235.43784 0.0014402334 0.016985105 -0.0057415318 -0.0069228726 -235.43784 0 363400 -235.43784 -235.43784 -5.5025186e-05 -0.0015512251 0.0012604227 0.00012572686 -235.43784 0 363500 -235.43784 -235.43784 -9.1608191e-08 -1.3582852e-06 -1.6658947e-06 2.7493553e-06 -235.43784 0 363534 -235.43784 -235.43784 -6.304136e-09 -3.7456009e-09 -7.8071876e-09 -7.3596195e-09 -235.43784 0 Loop time of 11.4402 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437577017 -235.437839516 -235.437839516 Force two-norm initial, final = 0.257532 6.1154e-11 Force max component initial, final = 0.216165 1.70186e-11 Final line search alpha, max atom move = 1 1.70186e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 90.00 Neigh | 0.30597 | 0.30597 | 0.30597 | 0.0 | 2.67 Comm | 0.26175 | 0.26175 | 0.26175 | 0.0 | 2.29 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.02 Other | | 0.5739 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43082 ave 43082 max 43082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43082 Ave neighs/atom = 371.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363534 -235.42972 -235.42972 8.285031 -18.045372 9.3900337 33.510431 -235.42972 0 363600 -235.42976 -235.42976 0.26185861 0.092476735 0.27347777 0.41962132 -235.42976 0 363700 -235.42976 -235.42976 0.42511281 0.47542332 0.10724431 0.6926708 -235.42976 0 363800 -235.42976 -235.42976 0.43659315 1.0969019 0.33078183 -0.11790433 -235.42976 0 363900 -235.42976 -235.42976 -0.12931411 0.0062981317 -0.031120451 -0.36312001 -235.42976 0 364000 -235.42976 -235.42976 -0.088479233 -0.049816009 -0.1760339 -0.039587791 -235.42976 0 364100 -235.42976 -235.42976 -0.086554602 -0.05168474 -0.096563294 -0.11141577 -235.42976 0 364200 -235.42976 -235.42976 -0.052319008 -0.073062706 -0.034170589 -0.049723728 -235.42976 0 364300 -235.42976 -235.42976 0.0025425584 0.030859482 0.008372856 -0.031604663 -235.42976 0 364400 -235.42976 -235.42976 3.9873433e-06 -2.505448e-05 -1.6524664e-05 5.3541174e-05 -235.42976 0 364484 -235.42976 -235.42976 4.6103681e-06 2.6451348e-06 1.0734354e-05 4.5161583e-07 -235.42976 0 Loop time of 18.5461 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429718628 -235.429757373 -235.429757373 Force two-norm initial, final = 0.0877425 2.41657e-08 Force max component initial, final = 0.0730507 2.34005e-08 Final line search alpha, max atom move = 1 2.34005e-08 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.058 | 17.058 | 17.058 | 0.0 | 91.98 Neigh | 0.081244 | 0.081244 | 0.081244 | 0.0 | 0.44 Comm | 0.33657 | 0.33657 | 0.33657 | 0.0 | 1.81 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0029912 | 0.0029912 | 0.0029912 | 0.0 | 0.02 Other | | 1.067 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 364484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364484 -235.4375 -235.4375 -8.6130455 16.56898 -9.1654595 -33.242657 -235.4375 0 364500 -235.43753 -235.43753 0.41640281 0.20291675 1.4659368 -0.41964512 -235.43753 0 364600 -235.43753 -235.43753 0.57779027 1.0484249 0.45880593 0.22613999 -235.43753 0 364700 -235.43753 -235.43753 -0.0074198696 0.029046952 -0.10453613 0.053229573 -235.43753 0 364800 -235.43753 -235.43753 -0.022926956 -0.036792293 -0.023525758 -0.008462818 -235.43753 0 364900 -235.43753 -235.43753 0.00018951379 0.0001762903 0.00018239949 0.00020985157 -235.43753 0 365000 -235.43753 -235.43753 1.3388938e-08 -5.5535848e-07 3.1783329e-07 2.77692e-07 -235.43753 0 365100 -235.43753 -235.43753 -1.9613514e-11 -1.3531714e-09 -2.445964e-09 3.7402949e-09 -235.43753 0 365200 -235.43753 -235.43753 6.4363001e-10 8.446079e-11 3.2091451e-10 1.5255147e-09 -235.43753 0 365220 -235.43753 -235.43753 -2.8041798e-09 -5.1581099e-10 -2.0025714e-09 -5.894157e-09 -235.43753 0 Loop time of 14.4096 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437495878 -235.437532521 -235.437532521 Force two-norm initial, final = 0.0855424 1.37602e-11 Force max component initial, final = 0.0724687 1.28493e-11 Final line search alpha, max atom move = 1 1.28493e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 92.27 Neigh | 0.084136 | 0.084136 | 0.084136 | 0.0 | 0.58 Comm | 0.28732 | 0.28732 | 0.28732 | 0.0 | 1.99 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.018642 | 0.018642 | 0.018642 | 0.0 | 0.13 Other | | 0.7231 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43086 ave 43086 max 43086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43086 Ave neighs/atom = 371.431 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 : 365220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365220 -235.46062 -235.46062 -23.748873 50.823654 -26.214606 -95.855669 -235.46062 0 365300 -235.46086 -235.46086 -0.39129765 0.9287466 0.41361857 -2.5162581 -235.46086 0 365400 -235.46087 -235.46087 -0.20630481 -0.23159828 -0.080753342 -0.30656282 -235.46087 0 365500 -235.46087 -235.46087 -0.21562707 -0.21511732 -0.055437877 -0.37632602 -235.46087 0 365600 -235.46087 -235.46087 -0.059376341 -0.15277266 0.026948843 -0.05230521 -235.46087 0 365700 -235.46087 -235.46087 -0.00028934519 0.00072046414 0.0018999294 -0.0034884291 -235.46087 0 365800 -235.46087 -235.46087 -5.0751356e-05 -5.9690288e-05 -6.4307654e-05 -2.8256125e-05 -235.46087 0 365900 -235.46087 -235.46087 -9.4423937e-07 2.7988633e-06 -8.9584955e-06 3.3269142e-06 -235.46087 0 366000 -235.46087 -235.46087 1.8528201e-08 9.4001329e-08 -1.0058069e-07 6.2163967e-08 -235.46087 0 366098 -235.46087 -235.46087 -4.2593637e-09 -3.6121916e-09 -1.9126225e-09 -7.253277e-09 -235.46087 0 Loop time of 17.5108 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 = -235.460616554 -235.460868316 -235.460868316 Force two-norm initial, final = 0.248391 2.81481e-11 Force max component initial, final = 0.208959 1.58122e-11 Final line search alpha, max atom move = 1 1.58122e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.847 | 15.847 | 15.847 | 0.0 | 90.50 Neigh | 0.54434 | 0.54434 | 0.54434 | 0.0 | 3.11 Comm | 0.30414 | 0.30414 | 0.30414 | 0.0 | 1.74 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0023987 | 0.0023987 | 0.0023987 | 0.0 | 0.01 Other | | 0.8123 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366098 -235.49809 -235.49809 -38.419532 82.666973 -43.349228 -154.57634 -235.49809 0 366100 -235.49814 -235.49814 -18.027372 -27.295472 -22.099174 -4.6874705 -235.49814 0 366200 -235.49873 -235.49873 1.5844167 6.238587 1.3738513 -2.8591882 -235.49873 0 366300 -235.49873 -235.49873 0.0036223024 0.057460771 0.14541831 -0.19201218 -235.49873 0 366400 -235.49873 -235.49873 0.088920262 0.082048574 0.17191125 0.012800967 -235.49873 0 366500 -235.49873 -235.49873 1.5330717e-05 -0.0051526613 0.0048318365 0.00036681696 -235.49873 0 366546 -235.49873 -235.49873 0.00053017585 0.00078295355 0.00069170551 0.00011586848 -235.49873 0 Loop time of 9.15312 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.498085825 -235.498732414 -235.498732414 Force two-norm initial, final = 0.401583 2.7301e-06 Force max component initial, final = 0.336943 1.70629e-06 Final line search alpha, max atom move = 1 1.70629e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8838 | 7.8838 | 7.8838 | 0.0 | 86.13 Neigh | 0.45797 | 0.45797 | 0.45797 | 0.0 | 5.00 Comm | 0.2326 | 0.2326 | 0.2326 | 0.0 | 2.54 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.017423 | 0.017423 | 0.017423 | 0.0 | 0.19 Other | | 0.5611 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366546 -235.54814 -235.54814 -51.103848 111.06585 -59.317232 -205.06017 -235.54814 0 366600 -235.54924 -235.54924 -6.4809851 -17.117016 6.7262109 -9.0521506 -235.54924 0 366700 -235.54929 -235.54929 0.031661355 1.5786669 0.015112726 -1.4987956 -235.54929 0 366800 -235.54929 -235.54929 0.31796858 0.54802678 0.14505379 0.26082517 -235.54929 0 366900 -235.54929 -235.54929 0.13455309 0.10004378 0.12679126 0.17682424 -235.54929 0 367000 -235.54929 -235.54929 0.060425932 -0.018922732 0.10214971 0.098050824 -235.54929 0 367100 -235.54929 -235.54929 0.00017333971 0.00012578296 0.0002196265 0.00017460967 -235.54929 0 367167 -235.54929 -235.54929 -0.00021604572 -0.00027274543 -0.00032023359 -5.5158147e-05 -235.54929 0 Loop time of 12.4945 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.548144798 -235.549289842 -235.549289842 Force two-norm initial, final = 0.534937 9.59807e-07 Force max component initial, final = 0.446938 6.97923e-07 Final line search alpha, max atom move = 1 6.97923e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.163 | 11.163 | 11.163 | 0.0 | 89.34 Neigh | 0.43255 | 0.43255 | 0.43255 | 0.0 | 3.46 Comm | 0.25005 | 0.25005 | 0.25005 | 0.0 | 2.00 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.01 Other | | 0.6468 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367167 -235.60804 -235.60804 -60.404634 135.37904 -74.422921 -242.17002 -235.60804 0 367200 -235.60952 -235.60952 -5.0609114 20.951893 -21.726647 -14.407981 -235.60952 0 367300 -235.60965 -235.60965 2.3397211 2.793453 1.3961792 2.829531 -235.60965 0 367400 -235.60966 -235.60966 -2.3804036 -2.2858432 -2.2054224 -2.6499451 -235.60966 0 367500 -235.60967 -235.60967 -0.42858456 0.10347109 0.20462949 -1.5938543 -235.60967 0 367600 -235.60967 -235.60967 0.039141876 0.032198833 -0.015960359 0.10118715 -235.60967 0 367700 -235.60967 -235.60967 0.0070984527 0.053085346 0.017150629 -0.048940617 -235.60967 0 367800 -235.60967 -235.60967 -0.014074295 -0.01634424 -0.02645669 0.00057804473 -235.60967 0 367900 -235.60967 -235.60967 0.0033859055 0.0026152164 0.0028392464 0.0047032536 -235.60967 0 368000 -235.60967 -235.60967 -2.5636048e-06 1.6842026e-06 -7.2088025e-06 -2.1662145e-06 -235.60967 0 368100 -235.60967 -235.60967 1.5319728e-10 -7.1120066e-09 9.6437275e-09 -2.0721291e-09 -235.60967 0 368200 -235.60967 -235.60967 7.8478583e-09 -5.333198e-09 2.0488634e-08 8.3881386e-09 -235.60967 0 368266 -235.60967 -235.60967 1.8827475e-09 3.5631828e-10 3.3671078e-09 1.9248165e-09 -235.60967 0 Loop time of 22.0444 on 1 procs for 1099 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.608038352 -235.609665761 -235.609665761 Force two-norm initial, final = 0.638316 8.72209e-12 Force max component initial, final = 0.527743 7.33728e-12 Final line search alpha, max atom move = 1 7.33728e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.723 | 19.723 | 19.723 | 0.0 | 89.47 Neigh | 0.60242 | 0.60242 | 0.60242 | 0.0 | 2.73 Comm | 0.55537 | 0.55537 | 0.55537 | 0.0 | 2.52 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.0032771 | 0.0032771 | 0.0032771 | 0.0 | 0.01 Other | | 1.16 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 368266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368266 -235.67377 -235.67377 -65.715711 153.47298 -87.683382 -262.93673 -235.67377 0 368300 -235.67559 -235.67559 -1.6223071 0.42689201 -4.6207555 -0.67305784 -235.67559 0 368400 -235.67572 -235.67572 -1.1682897 0.0057063451 -2.0148537 -1.4957217 -235.67572 0 368500 -235.67572 -235.67572 -0.16680637 0.024801774 -0.11582341 -0.40939748 -235.67572 0 368600 -235.67572 -235.67572 -0.15353372 0.55329839 -0.5530964 -0.46080315 -235.67572 0 368700 -235.67572 -235.67572 0.065840807 0.1494218 0.081048191 -0.032947568 -235.67572 0 368800 -235.67572 -235.67572 -0.014581054 -0.032013806 -0.033331511 0.021602154 -235.67572 0 368900 -235.67572 -235.67572 -0.018677337 -0.026013669 -0.024097426 -0.0059209149 -235.67572 0 369000 -235.67572 -235.67572 -1.443397e-05 -4.6202858e-05 1.0048099e-05 -7.1471512e-06 -235.67572 0 369100 -235.67572 -235.67572 -5.293221e-08 -1.4606754e-07 2.977523e-09 -1.5706616e-08 -235.67572 0 369200 -235.67572 -235.67572 -1.6021858e-09 -5.013789e-09 -4.5314031e-10 6.6037199e-10 -235.67572 0 369245 -235.67572 -235.67572 -1.7918937e-09 2.9834274e-10 9.4491616e-10 -6.6189399e-09 -235.67572 0 Loop time of 19.5712 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.673767102 -235.675718239 -235.675718239 Force two-norm initial, final = 0.703571 2.10853e-11 Force max component initial, final = 0.5729 1.44232e-11 Final line search alpha, max atom move = 1 1.44232e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.547 | 17.547 | 17.547 | 0.0 | 89.66 Neigh | 0.53656 | 0.53656 | 0.53656 | 0.0 | 2.74 Comm | 0.45004 | 0.45004 | 0.45004 | 0.0 | 2.30 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.035273 | 0.035273 | 0.035273 | 0.0 | 0.18 Other | | 1.001 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 369245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369245 -235.73988 -235.73988 -63.960585 165.17846 -97.880427 -259.17978 -235.73988 0 369300 -235.74177 -235.74177 -8.1385894 -25.540397 -0.94373508 2.0683638 -235.74177 0 369400 -235.74184 -235.74184 0.53468287 0.37124429 -0.94828128 2.1810856 -235.74184 0 369500 -235.74185 -235.74185 -0.56219104 -1.5141829 0.56104803 -0.73343821 -235.74185 0 369600 -235.74185 -235.74185 -0.19686961 0.15756093 -0.86565429 0.11748454 -235.74185 0 369700 -235.74185 -235.74185 -0.10874034 -0.098828475 0.099135279 -0.32652781 -235.74185 0 369800 -235.74185 -235.74185 -0.055603549 -0.20549205 -0.17833148 0.21701288 -235.74185 0 369900 -235.74185 -235.74185 -0.15632841 -0.24634565 -0.14233078 -0.080308809 -235.74185 0 370000 -235.74185 -235.74185 -0.0023072745 -0.001717402 -0.0025006833 -0.0027037383 -235.74185 0 370100 -235.74185 -235.74185 5.3803722e-05 3.5138551e-06 0.00016471375 -6.8164399e-06 -235.74185 0 370200 -235.74185 -235.74185 -1.6151552e-05 -9.2974513e-06 -2.840194e-05 -1.0755264e-05 -235.74185 0 370300 -235.74185 -235.74185 -4.3655735e-09 -7.0371536e-08 1.1097097e-07 -5.3696157e-08 -235.74185 0 370400 -235.74185 -235.74185 -3.1882212e-09 -3.3270531e-09 -7.0052252e-09 7.6761491e-10 -235.74185 0 370439 -235.74185 -235.74185 -1.3313916e-10 2.0620305e-10 -8.0386202e-10 1.9824148e-10 -235.74185 0 Loop time of 23.8846 on 1 procs for 1194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.739882411 -235.741850212 -235.741850212 Force two-norm initial, final = 0.715648 2.59173e-12 Force max component initial, final = 0.56461 1.75117e-12 Final line search alpha, max atom move = 1 1.75117e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.266 | 21.266 | 21.266 | 0.0 | 89.04 Neigh | 0.75719 | 0.75719 | 0.75719 | 0.0 | 3.17 Comm | 0.57437 | 0.57437 | 0.57437 | 0.0 | 2.40 Output | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.00 Modify | 0.0032635 | 0.0032635 | 0.0032635 | 0.0 | 0.01 Other | | 1.283 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 370439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370439 -235.79943 -235.79943 -57.742827 164.33184 -104.78121 -232.77911 -235.79943 0 370500 -235.80097 -235.80097 -12.117846 -22.819097 -10.454687 -3.0797539 -235.80097 0 370600 -235.80104 -235.80104 0.6067869 0.69253648 0.96329303 0.16453118 -235.80104 0 370700 -235.80104 -235.80104 -0.57432754 -0.72065182 -0.91097831 -0.091352492 -235.80104 0 370800 -235.80104 -235.80104 0.18157365 0.0019151314 0.18047589 0.36232994 -235.80104 0 370900 -235.80104 -235.80104 -0.0076401489 0.0056017042 -0.026344562 -0.0021775887 -235.80104 0 370925 -235.80104 -235.80104 -0.0085936867 -0.0048480164 -0.013572251 -0.0073607931 -235.80104 0 Loop time of 10.2514 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.799429094 -235.80104109 -235.80104109 Force two-norm initial, final = 0.672388 3.53573e-05 Force max component initial, final = 0.507003 2.95621e-05 Final line search alpha, max atom move = 1 2.95621e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8334 | 8.8334 | 8.8334 | 0.0 | 86.17 Neigh | 0.64632 | 0.64632 | 0.64632 | 0.0 | 6.30 Comm | 0.21635 | 0.21635 | 0.21635 | 0.0 | 2.11 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.02 Other | | 0.5535 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 89 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 : 370925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370925 -235.84439 -235.84439 -43.289933 152.24932 -107.31977 -174.79935 -235.84439 0 371000 -235.84532 -235.84532 -0.91742293 -2.9288505 -1.9093338 2.0859155 -235.84532 0 371100 -235.84534 -235.84534 -1.4698339 -0.47419807 -2.3567631 -1.5785405 -235.84534 0 371200 -235.84534 -235.84534 0.056438681 0.20344659 0.0025282817 -0.036658832 -235.84534 0 371300 -235.84534 -235.84534 0.036206709 0.030410197 0.021940162 0.056269767 -235.84534 0 371400 -235.84534 -235.84534 -0.0089604579 0.020896397 -0.04033983 -0.0074379404 -235.84534 0 371500 -235.84534 -235.84534 -0.0016982229 -0.043096077 0.040616885 -0.0026154773 -235.84534 0 371600 -235.84534 -235.84534 -0.014057874 -0.0059496653 -0.024325802 -0.011898154 -235.84534 0 371700 -235.84534 -235.84534 2.3551745e-05 -0.00052050179 0.00056030806 3.0848969e-05 -235.84534 0 371800 -235.84534 -235.84534 1.2595855e-06 1.7500405e-06 8.5628498e-07 1.172431e-06 -235.84534 0 371900 -235.84534 -235.84534 -1.4911875e-09 -4.1332904e-10 -2.6524932e-09 -1.4077404e-09 -235.84534 0 371917 -235.84534 -235.84534 -2.4454785e-08 -5.5399914e-08 -2.6270709e-08 8.3062697e-09 -235.84534 0 Loop time of 19.9926 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.844385974 -235.845341385 -235.845341385 Force two-norm initial, final = 0.563913 1.35245e-10 Force max component initial, final = 0.380662 1.20596e-10 Final line search alpha, max atom move = 1 1.20596e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 17.846 | 17.846 | 0.0 | 89.26 Neigh | 0.57716 | 0.57716 | 0.57716 | 0.0 | 2.89 Comm | 0.44858 | 0.44858 | 0.44858 | 0.0 | 2.24 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.0030589 | 0.0030589 | 0.0030589 | 0.0 | 0.02 Other | | 1.117 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371917 -235.86672 -235.86672 -20.89251 127.49349 -103.63695 -86.534064 -235.86672 0 372000 -235.86701 -235.86701 -0.12284769 -0.02894559 0.12355976 -0.46315723 -235.86701 0 372100 -235.86701 -235.86701 -0.28845865 0.037938809 -0.46169468 -0.44162007 -235.86701 0 372200 -235.86702 -235.86702 -0.54425635 -0.096871057 -0.68842476 -0.84747323 -235.86702 0 372300 -235.86702 -235.86702 0.048760099 0.04144696 0.067045836 0.0377875 -235.86702 0 372400 -235.86702 -235.86702 0.13386523 0.28239302 -0.025646196 0.14484885 -235.86702 0 372500 -235.86702 -235.86702 -0.094506581 -0.14551389 -0.14532915 0.0073232951 -235.86702 0 372600 -235.86702 -235.86702 0.017495401 -0.0034461316 0.030094668 0.025837667 -235.86702 0 372700 -235.86702 -235.86702 -0.0045427478 -0.0046756116 -0.0038779486 -0.0050746832 -235.86702 0 372800 -235.86702 -235.86702 -5.8831942e-05 -0.00010549806 -0.00012201973 5.1021958e-05 -235.86702 0 372900 -235.86702 -235.86702 -1.7539048e-08 2.6981161e-07 -5.5239006e-08 -2.6718974e-07 -235.86702 0 372956 -235.86702 -235.86702 2.559627e-11 -2.7029851e-08 2.2082671e-08 5.0239697e-09 -235.86702 0 Loop time of 20.5911 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.866719302 -235.867015562 -235.867015562 Force two-norm initial, final = 0.407209 8.15858e-11 Force max component initial, final = 0.277612 5.88391e-11 Final line search alpha, max atom move = 1 5.88391e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.915 | 18.915 | 18.915 | 0.0 | 91.86 Neigh | 0.29507 | 0.29507 | 0.29507 | 0.0 | 1.43 Comm | 0.36149 | 0.36149 | 0.36149 | 0.0 | 1.76 Output | 0.016817 | 0.016817 | 0.016817 | 0.0 | 0.08 Modify | 0.003021 | 0.003021 | 0.003021 | 0.0 | 0.01 Other | | 0.9993 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 372956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372956 -235.86012 -235.86012 7.4521164 90.930788 -94.500644 25.926205 -235.86012 0 373000 -235.86019 -235.86019 0.064786632 -2.0659568 0.25500017 2.0053165 -235.86019 0 373100 -235.8602 -235.8602 0.72908832 1.9597455 0.91783309 -0.69031366 -235.8602 0 373200 -235.8602 -235.8602 0.48850527 0.088316673 1.2188674 0.15833168 -235.8602 0 373300 -235.8602 -235.8602 -0.32456626 -0.12364249 -0.82048537 -0.029570932 -235.8602 0 373400 -235.8602 -235.8602 0.0054882807 -0.041049262 0.23010112 -0.17258702 -235.8602 0 373500 -235.8602 -235.8602 -0.0039401206 -0.0048841602 0.010525622 -0.017461823 -235.8602 0 373600 -235.8602 -235.8602 -0.0048282644 -0.0058884346 -0.0024313686 -0.0061649899 -235.8602 0 373700 -235.8602 -235.8602 0.00025836193 0.00027037368 -7.6619958e-05 0.00058133208 -235.8602 0 373800 -235.8602 -235.8602 1.0860945e-07 1.1399527e-07 9.4905061e-08 1.1692801e-07 -235.8602 0 373900 -235.8602 -235.8602 1.6659656e-09 1.7587041e-09 2.5812525e-09 6.5794033e-10 -235.8602 0 373955 -235.8602 -235.8602 -1.7035589e-09 -8.6203634e-10 -3.1157165e-09 -1.1329237e-09 -235.8602 0 Loop time of 19.7796 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.86011601 -235.860199445 -235.860199445 Force two-norm initial, final = 0.291954 8.31296e-12 Force max component initial, final = 0.20576 6.78523e-12 Final line search alpha, max atom move = 1 6.78523e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 91.51 Neigh | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.75 Comm | 0.40679 | 0.40679 | 0.40679 | 0.0 | 2.06 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.00 Modify | 0.0031826 | 0.0031826 | 0.0031826 | 0.0 | 0.02 Other | | 1.119 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373955 -235.82189 -235.82189 38.642269 45.867511 -80.149231 150.20853 -235.82189 0 374000 -235.82251 -235.82251 -1.6928953 -2.2027189 -2.3277895 -0.54817739 -235.82251 0 374100 -235.82256 -235.82256 -0.52715861 -1.7755131 0.35404121 -0.16000394 -235.82256 0 374200 -235.82256 -235.82256 -0.3822548 -0.64371964 -0.35182969 -0.15121507 -235.82256 0 374300 -235.82256 -235.82256 0.087720618 0.14135418 0.020130573 0.1016771 -235.82256 0 374348 -235.82256 -235.82256 0.037694549 0.0029330818 0.026381114 0.083769452 -235.82256 0 Loop time of 8.41898 on 1 procs for 393 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.821892762 -235.822560069 -235.822560069 Force two-norm initial, final = 0.392537 0.000199565 Force max component initial, final = 0.327062 0.000182385 Final line search alpha, max atom move = 1 0.000182385 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1281 | 7.1281 | 7.1281 | 0.0 | 84.67 Neigh | 0.65137 | 0.65137 | 0.65137 | 0.0 | 7.74 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 2.03 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.02 Other | | 0.4668 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374348 -235.75405 -235.75405 69.128217 -2.4005183 -62.736475 272.52165 -235.75405 0 374400 -235.75599 -235.75599 -0.43448888 -14.155687 15.634849 -2.7826284 -235.75599 0 374500 -235.75607 -235.75607 0.049107639 0.28188137 -0.099693044 -0.034865404 -235.75607 0 374600 -235.75607 -235.75607 0.010292495 -0.2075498 0.042864336 0.19556295 -235.75607 0 374700 -235.75607 -235.75607 -0.035054526 -0.077363449 -0.0058221924 -0.021977938 -235.75607 0 374800 -235.75607 -235.75607 -0.031082271 -0.012310383 -0.04148759 -0.03944884 -235.75607 0 374900 -235.75607 -235.75607 -0.00021964901 0.0083980895 -0.016345522 0.007288485 -235.75607 0 375000 -235.75607 -235.75607 0.00016099892 0.0004203266 -0.0004274376 0.00049010775 -235.75607 0 375100 -235.75607 -235.75607 -6.8735072e-05 -6.2083122e-05 -6.4659035e-05 -7.9463057e-05 -235.75607 0 375193 -235.75607 -235.75607 -1.2506562e-08 -1.6616331e-08 -5.9145663e-09 -1.4988788e-08 -235.75607 0 Loop time of 16.9821 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.754047318 -235.75606833 -235.75606833 Force two-norm initial, final = 0.625913 5.05736e-11 Force max component initial, final = 0.593441 3.61919e-11 Final line search alpha, max atom move = 1 3.61919e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.151 | 15.151 | 15.151 | 0.0 | 89.22 Neigh | 0.48946 | 0.48946 | 0.48946 | 0.0 | 2.88 Comm | 0.30534 | 0.30534 | 0.30534 | 0.0 | 1.80 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0023723 | 0.0023723 | 0.0023723 | 0.0 | 0.01 Other | | 1.034 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375193 -235.66271 -235.66271 93.710361 -49.016387 -45.247387 375.39486 -235.66271 0 375200 -235.66517 -235.66517 -10.533372 -64.566747 29.26194 3.7046907 -235.66517 0 375300 -235.66638 -235.66638 19.574 33.600333 10.340568 14.781098 -235.66638 0 375400 -235.6664 -235.6664 0.48391509 -0.060860902 1.3632921 0.14931406 -235.6664 0 375500 -235.6664 -235.6664 -0.41155463 -1.1993571 0.45444528 -0.48975203 -235.6664 0 375600 -235.6664 -235.6664 -0.21711523 -0.176024 -0.71438528 0.23906358 -235.6664 0 375700 -235.6664 -235.6664 -0.045659172 -0.14650793 0.059389069 -0.049858653 -235.6664 0 375800 -235.6664 -235.6664 -0.022810802 -0.0047147552 0.050756511 -0.11447416 -235.6664 0 375900 -235.6664 -235.6664 0.10582386 0.18314166 0.023853813 0.1104761 -235.6664 0 375960 -235.6664 -235.6664 -2.9995814e-05 1.8903254e-05 8.1151377e-05 -0.00019004207 -235.6664 0 Loop time of 15.824 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.662706238 -235.666404683 -235.666404683 Force two-norm initial, final = 0.853535 1.31445e-06 Force max component initial, final = 0.817598 4.13841e-07 Final line search alpha, max atom move = 1 4.13841e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.813 | 13.813 | 13.813 | 0.0 | 87.29 Neigh | 0.76818 | 0.76818 | 0.76818 | 0.0 | 4.85 Comm | 0.41369 | 0.41369 | 0.41369 | 0.0 | 2.61 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.018392 | 0.018392 | 0.018392 | 0.0 | 0.12 Other | | 0.81 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 114 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 : 375960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375960 -235.55623 -235.55623 110.95265 -86.848713 -29.732101 449.43877 -235.55623 0 376000 -235.56111 -235.56111 1.9563328 -3.2937866 0.38033935 8.7824457 -235.56111 0 376100 -235.56135 -235.56135 -0.93783701 1.3170123 -3.0394923 -1.091031 -235.56135 0 376200 -235.56136 -235.56136 -0.21699086 -1.1050568 1.4260264 -0.97194221 -235.56136 0 376300 -235.56136 -235.56136 -0.48335377 0.48234004 -0.41204934 -1.520352 -235.56136 0 376400 -235.56136 -235.56136 -0.0020525544 -0.087672958 0.10784856 -0.026333263 -235.56136 0 376500 -235.56136 -235.56136 0.046286619 -0.11395749 0.1493809 0.10343645 -235.56136 0 376600 -235.56136 -235.56136 0.017576579 0.11755659 0.010407274 -0.075234129 -235.56136 0 376700 -235.56136 -235.56136 0.0064580531 -0.013233214 0.030124896 0.002482477 -235.56136 0 376800 -235.56136 -235.56136 0.00017666571 -0.0002622324 -0.00043462908 0.0012268586 -235.56136 0 376900 -235.56136 -235.56136 2.0955922e-06 1.2978045e-06 3.2206078e-06 1.7683643e-06 -235.56136 0 376947 -235.56136 -235.56136 -7.78916e-06 -6.6488941e-06 -6.1514709e-06 -1.0567115e-05 -235.56136 0 Loop time of 20.3956 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.556227292 -235.561361236 -235.561361236 Force two-norm initial, final = 1.02635 3.05562e-08 Force max component initial, final = 0.979097 2.30165e-08 Final line search alpha, max atom move = 1 2.30165e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.974 | 17.974 | 17.974 | 0.0 | 88.13 Neigh | 0.98737 | 0.98737 | 0.98737 | 0.0 | 4.84 Comm | 0.38149 | 0.38149 | 0.38149 | 0.0 | 1.87 Output | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.00 Modify | 0.0031292 | 0.0031292 | 0.0031292 | 0.0 | 0.02 Other | | 1.049 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 134 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 : 376947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376947 -235.44319 -235.44319 120.46578 -112.99978 -16.518461 490.91557 -235.44319 0 377000 -235.44876 -235.44876 15.805237 24.193571 -1.5192183 24.741357 -235.44876 0 377100 -235.44912 -235.44912 -4.710354 -4.5415016 -3.37847 -6.2110905 -235.44912 0 377200 -235.44912 -235.44912 0.57498512 0.43297088 0.66183401 0.63015047 -235.44912 0 377300 -235.44912 -235.44912 0.3246847 -1.3451671 2.6257312 -0.30650998 -235.44912 0 377400 -235.44912 -235.44912 0.007925523 -0.070355157 -0.061239326 0.15537105 -235.44912 0 377500 -235.44912 -235.44912 -0.10555192 -0.064971194 -0.16807165 -0.083612928 -235.44912 0 377600 -235.44912 -235.44912 -0.0085821674 -0.00039688221 -0.019376624 -0.0059729955 -235.44912 0 377700 -235.44912 -235.44912 -0.0086541399 -0.012874225 -0.0051200502 -0.007968144 -235.44912 0 377800 -235.44912 -235.44912 8.6616636e-05 8.7987702e-05 8.8263376e-05 8.3598829e-05 -235.44912 0 377900 -235.44912 -235.44912 -2.0069178e-07 5.5666794e-07 3.2576797e-07 -1.4845112e-06 -235.44912 0 378000 -235.44912 -235.44912 3.8625193e-09 1.5349795e-09 5.3413269e-09 4.7112514e-09 -235.44912 0 378100 -235.44912 -235.44912 -1.6401659e-09 3.4531634e-10 -5.9882713e-09 7.2245722e-10 -235.44912 0 378135 -235.44912 -235.44912 3.6724286e-10 4.8792357e-10 -3.7331868e-10 9.871237e-10 -235.44912 0 Loop time of 24.0915 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44318992 -235.449121332 -235.449121332 Force two-norm initial, final = 1.12702 2.79943e-12 Force max component initial, final = 1.06977 2.15072e-12 Final line search alpha, max atom move = 1 2.15072e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.413 | 21.413 | 21.413 | 0.0 | 88.88 Neigh | 0.80306 | 0.80306 | 0.80306 | 0.0 | 3.33 Comm | 0.53218 | 0.53218 | 0.53218 | 0.0 | 2.21 Output | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.00 Modify | 0.0036502 | 0.0036502 | 0.0036502 | 0.0 | 0.02 Other | | 1.339 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 112 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 : 378135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378135 -235.33096 -235.33096 121.76534 -127.6164 -6.7211757 499.63361 -235.33096 0 378200 -235.33678 -235.33678 -5.5212838 7.9041549 -9.4642144 -15.003792 -235.33678 0 378300 -235.33695 -235.33695 -1.1736798 -0.34000866 -0.63558591 -2.5454449 -235.33695 0 378400 -235.33695 -235.33695 -0.61336602 -0.71130613 -0.3773259 -0.75146604 -235.33695 0 378500 -235.33695 -235.33695 -0.2904435 -0.023945309 -0.41852925 -0.42885594 -235.33695 0 378600 -235.33695 -235.33695 -0.03281825 0.010808731 -0.11687102 0.0076075418 -235.33695 0 378700 -235.33695 -235.33695 0.074473462 0.044268399 0.11333212 0.06581987 -235.33695 0 378800 -235.33695 -235.33695 -0.047444522 -0.010236988 -0.03468597 -0.097410608 -235.33695 0 378900 -235.33695 -235.33695 -0.00024413237 -0.0071817427 -0.0044820608 0.010931406 -235.33695 0 379000 -235.33695 -235.33695 -9.1739304e-05 -0.00092742936 -2.9050748e-05 0.0006812622 -235.33695 0 379058 -235.33695 -235.33695 0.00097808484 0.0015475413 0.00075100991 0.00063570331 -235.33695 0 Loop time of 18.7789 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330961743 -235.336952754 -235.336952754 Force two-norm initial, final = 1.15261 4.04793e-06 Force max component initial, final = 1.08912 3.37528e-06 Final line search alpha, max atom move = 1 3.37528e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.593 | 16.593 | 16.593 | 0.0 | 88.36 Neigh | 0.73845 | 0.73845 | 0.73845 | 0.0 | 3.93 Comm | 0.38356 | 0.38356 | 0.38356 | 0.0 | 2.04 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.018994 | 0.018994 | 0.018994 | 0.0 | 0.10 Other | | 1.044 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379058 -235.22521 -235.22521 116.57029 -130.89363 -0.31636624 480.92087 -235.22521 0 379100 -235.23038 -235.23038 10.834306 8.6292621 16.007089 7.8665654 -235.23038 0 379200 -235.23064 -235.23064 -1.5937453 -0.33415618 -2.0300184 -2.4170613 -235.23064 0 379300 -235.23065 -235.23065 0.25922818 0.25505588 0.82553611 -0.30290744 -235.23065 0 379400 -235.23065 -235.23065 0.23764951 0.49266879 0.2310119 -0.01073215 -235.23065 0 379500 -235.23065 -235.23065 -0.078898813 0.068572541 0.35218048 -0.65744946 -235.23065 0 379600 -235.23065 -235.23065 0.038027611 0.028675395 0.036866066 0.048541373 -235.23065 0 379700 -235.23065 -235.23065 -0.0082623371 -0.0098430678 -0.01286827 -0.0020756736 -235.23065 0 379775 -235.23065 -235.23065 -0.012057 -0.0071424618 -0.011599853 -0.017428684 -235.23065 0 Loop time of 14.9572 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.225213857 -235.230650451 -235.230650451 Force two-norm initial, final = 1.1135 5.47746e-05 Force max component initial, final = 1.04869 3.80002e-05 Final line search alpha, max atom move = 1 3.80002e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.098 | 13.098 | 13.098 | 0.0 | 87.57 Neigh | 0.8522 | 0.8522 | 0.8522 | 0.0 | 5.70 Comm | 0.27262 | 0.27262 | 0.27262 | 0.0 | 1.82 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.01 Other | | 0.7321 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 122 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 : 379775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379775 -235.13001 -235.13001 107.18712 -123.74177 4.4680661 440.83507 -235.13001 0 379800 -235.1341 -235.1341 -30.518654 6.1573463 -118.77979 21.066481 -235.1341 0 379900 -235.1345 -235.1345 -0.969883 0.49965161 -0.94829154 -2.4610091 -235.1345 0 380000 -235.1345 -235.1345 0.055982491 0.13974018 -0.35867123 0.38687852 -235.1345 0 380100 -235.1345 -235.1345 -0.10199973 -0.068424603 -0.37605844 0.13848386 -235.1345 0 380200 -235.1345 -235.1345 -0.025493479 -0.28618797 -0.023750662 0.23345819 -235.1345 0 380300 -235.1345 -235.1345 0.019713468 -0.0091324656 0.073427692 -0.0051548222 -235.1345 0 380400 -235.1345 -235.1345 -0.029297476 -0.018880525 -0.026006936 -0.043004966 -235.1345 0 380500 -235.1345 -235.1345 -0.017447023 -0.02104842 -0.019945624 -0.011347024 -235.1345 0 380600 -235.1345 -235.1345 -3.6379843e-06 -2.3978923e-07 -8.331894e-07 -9.8409743e-06 -235.1345 0 380652 -235.1345 -235.1345 -3.7896639e-07 -8.5858507e-07 -3.7287352e-07 9.4559416e-08 -235.1345 0 Loop time of 17.9554 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.130005086 -235.13450303 -235.13450303 Force two-norm initial, final = 1.0227 2.1471e-09 Force max component initial, final = 0.961604 1.87377e-09 Final line search alpha, max atom move = 1 1.87377e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 87.38 Neigh | 0.80917 | 0.80917 | 0.80917 | 0.0 | 4.51 Comm | 0.60663 | 0.60663 | 0.60663 | 0.0 | 3.38 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.018985 | 0.018985 | 0.018985 | 0.0 | 0.11 Other | | 0.8314 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380652 -235.04808 -235.04808 92.432435 -112.47331 6.0605029 383.71011 -235.04808 0 380700 -235.05132 -235.05132 -6.0387966 -9.3044265 5.8753375 -14.687301 -235.05132 0 380800 -235.05146 -235.05146 0.20940174 0.45972274 -0.40365293 0.5721354 -235.05146 0 380900 -235.05146 -235.05146 0.49240363 0.77711714 0.083047898 0.61704585 -235.05146 0 381000 -235.05146 -235.05146 -0.080603174 0.23828856 -0.63045944 0.15036135 -235.05146 0 381100 -235.05146 -235.05146 -0.0047783214 -0.00043304281 0.0047034937 -0.018605415 -235.05146 0 381200 -235.05146 -235.05146 -5.4690389e-06 7.8787643e-05 -4.6058053e-05 -4.9136707e-05 -235.05146 0 381300 -235.05146 -235.05146 -1.5601773e-07 -2.0469767e-07 -1.6457065e-07 -9.878486e-08 -235.05146 0 381400 -235.05146 -235.05146 7.3155799e-09 2.0168236e-08 -8.596479e-09 1.0374983e-08 -235.05146 0 381461 -235.05146 -235.05146 -2.4648087e-09 -2.0238975e-09 -3.2359176e-09 -2.1346112e-09 -235.05146 0 Loop time of 16.2085 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.048077476 -235.051458519 -235.051458519 Force two-norm initial, final = 0.892987 1.38244e-11 Force max component initial, final = 0.837264 7.06235e-12 Final line search alpha, max atom move = 1 7.06235e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.312 | 14.312 | 14.312 | 0.0 | 88.30 Neigh | 0.56395 | 0.56395 | 0.56395 | 0.0 | 3.48 Comm | 0.34317 | 0.34317 | 0.34317 | 0.0 | 2.12 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.018612 | 0.018612 | 0.018612 | 0.0 | 0.11 Other | | 0.9706 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 381461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381461 -234.98114 -234.98114 75.466891 -95.113793 5.8638069 315.65066 -234.98114 0 381500 -234.98331 -234.98331 -42.532696 -80.611398 -18.33317 -28.653519 -234.98331 0 381600 -234.98343 -234.98343 -0.34722518 -0.45686101 -0.35199203 -0.23282251 -234.98343 0 381700 -234.98343 -234.98343 -0.92700652 -0.78869737 -1.6100083 -0.38231388 -234.98343 0 381800 -234.98343 -234.98343 -0.12476677 -0.041869924 -0.1764258 -0.15600458 -234.98343 0 381900 -234.98343 -234.98343 -0.0036960673 -0.0071711917 -0.0044380825 0.00052107214 -234.98343 0 382000 -234.98343 -234.98343 -5.0351397e-06 3.8165906e-05 -1.7125729e-05 -3.6145596e-05 -234.98343 0 382055 -234.98343 -234.98343 2.3442007e-08 1.0100834e-06 1.3525227e-07 -1.0750097e-06 -234.98343 0 Loop time of 12.1113 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 = -234.981143925 -234.983428478 -234.983428478 Force two-norm initial, final = 0.736211 4.13085e-09 Force max component initial, final = 0.688953 2.34624e-09 Final line search alpha, max atom move = 1 2.34624e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 87.46 Neigh | 0.53814 | 0.53814 | 0.53814 | 0.0 | 4.44 Comm | 0.25875 | 0.25875 | 0.25875 | 0.0 | 2.14 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.01 Other | | 0.7204 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 382055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382055 -234.93029 -234.93029 57.663555 -73.446139 5.4224518 241.01435 -234.93029 0 382100 -234.93157 -234.93157 -0.63012472 -26.433574 14.557633 9.9855669 -234.93157 0 382200 -234.93162 -234.93162 1.1318309 3.3024685 0.376811 -0.28378683 -234.93162 0 382300 -234.93162 -234.93162 0.064790749 0.45340785 0.71450539 -0.97354099 -234.93162 0 382400 -234.93162 -234.93162 0.10933803 0.030573742 -0.69926466 0.996705 -234.93162 0 382500 -234.93162 -234.93162 0.095853209 0.27297813 -0.32842863 0.34301013 -234.93162 0 382600 -234.93162 -234.93162 0.094304072 -0.070278686 0.19330081 0.1598901 -234.93162 0 382700 -234.93162 -234.93162 0.015909806 0.061046923 -0.014373539 0.0010560337 -234.93162 0 382800 -234.93162 -234.93162 0.0037334848 -0.0072409227 -0.012696271 0.031137649 -234.93162 0 382852 -234.93162 -234.93162 0.00022467 -0.0001989682 -0.00099174114 0.0018647193 -234.93162 0 Loop time of 16.4094 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.93028839 -234.931622968 -234.931622968 Force two-norm initial, final = 0.562693 5.12513e-06 Force max component initial, final = 0.526174 4.07085e-06 Final line search alpha, max atom move = 1 4.07085e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.351 | 14.351 | 14.351 | 0.0 | 87.46 Neigh | 0.83373 | 0.83373 | 0.83373 | 0.0 | 5.08 Comm | 0.32397 | 0.32397 | 0.32397 | 0.0 | 1.97 Output | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.10 Modify | 0.0025358 | 0.0025358 | 0.0025358 | 0.0 | 0.02 Other | | 0.8811 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 382852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382852 -234.89614 -234.89614 39.09253 -49.987326 4.1996609 163.06525 -234.89614 0 382900 -234.89672 -234.89672 -1.345349 -1.1689887 -2.7106753 -0.15638294 -234.89672 0 383000 -234.89675 -234.89675 -0.64739159 -0.5752193 -0.77623779 -0.59071767 -234.89675 0 383100 -234.89675 -234.89675 -0.23818915 -0.15666349 -0.26662718 -0.29127679 -234.89675 0 383200 -234.89675 -234.89675 -0.23041135 -0.4206781 -0.25926646 -0.011289472 -234.89675 0 383300 -234.89675 -234.89675 0.099750682 0.056975114 0.42154889 -0.17927195 -234.89675 0 383400 -234.89675 -234.89675 -0.054682036 0.013301442 -0.085886224 -0.091461326 -234.89675 0 383500 -234.89675 -234.89675 0.007315272 0.010856849 0.00053126115 0.010557706 -234.89675 0 383600 -234.89675 -234.89675 -9.9304294e-05 -0.0016344737 -0.0024760075 0.0038125682 -234.89675 0 383700 -234.89675 -234.89675 -4.2823744e-05 -0.00014759767 -0.00013130938 0.00015043582 -234.89675 0 383800 -234.89675 -234.89675 -2.1902758e-08 2.474111e-07 2.7181732e-07 -5.8493669e-07 -234.89675 0 383900 -234.89675 -234.89675 6.1297923e-10 -1.1633769e-09 -1.7336984e-09 4.736013e-09 -234.89675 0 383917 -234.89675 -234.89675 8.5736183e-09 3.5901272e-10 7.3655787e-09 1.7996263e-08 -234.89675 0 Loop time of 21.0696 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.896136672 -234.896750353 -234.896750353 Force two-norm initial, final = 0.380922 4.82156e-11 Force max component initial, final = 0.356065 3.92952e-11 Final line search alpha, max atom move = 1 3.92952e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.973 | 18.973 | 18.973 | 0.0 | 90.05 Neigh | 0.34835 | 0.34835 | 0.34835 | 0.0 | 1.65 Comm | 0.48829 | 0.48829 | 0.48829 | 0.0 | 2.32 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.019593 | 0.019593 | 0.019593 | 0.0 | 0.09 Other | | 1.24 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 383917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383917 -234.87903 -234.87903 19.710699 -25.04399 2.3441776 81.83191 -234.87903 0 384000 -234.8792 -234.8792 0.98739134 3.2503729 -1.4630915 1.1748927 -234.8792 0 384100 -234.8792 -234.8792 0.044660126 0.14906399 -0.090254605 0.07517099 -234.8792 0 384200 -234.8792 -234.8792 -0.094744801 -0.16027519 -0.13892368 0.014964469 -234.8792 0 384300 -234.8792 -234.8792 0.055611781 0.081317652 0.05797031 0.027547382 -234.8792 0 384400 -234.8792 -234.8792 0.00063527351 9.1513868e-05 -0.0020374519 0.0038517586 -234.8792 0 384500 -234.8792 -234.8792 7.3957619e-06 7.8167634e-05 -5.7461588e-05 1.4812397e-06 -234.8792 0 384600 -234.8792 -234.8792 1.9053775e-06 8.7900376e-06 1.1335713e-06 -4.2074764e-06 -234.8792 0 384669 -234.8792 -234.8792 3.7711639e-08 3.6079329e-08 3.5168686e-08 4.1886902e-08 -234.8792 0 Loop time of 14.7597 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.879033408 -234.879197902 -234.879197902 Force two-norm initial, final = 0.191391 1.91417e-10 Force max component initial, final = 0.178708 9.14737e-11 Final line search alpha, max atom move = 1 9.14737e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 91.08 Neigh | 0.18154 | 0.18154 | 0.18154 | 0.0 | 1.23 Comm | 0.27326 | 0.27326 | 0.27326 | 0.0 | 1.85 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.01 Other | | 0.8598 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384669 -234.87911 -234.87911 -0.39401421 -0.78345155 -0.12015595 -0.27843512 -234.87911 0 384700 -234.87912 -234.87912 0.43959401 -0.46919543 0.091787512 1.6961899 -234.87912 0 384800 -234.87912 -234.87912 0.01176992 0.26824426 -0.18962465 -0.043309848 -234.87912 0 384900 -234.87912 -234.87912 0.01091411 0.001673956 0.018064558 0.013003815 -234.87912 0 385000 -234.87912 -234.87912 -0.065449774 -0.050540839 -0.058393385 -0.087415099 -234.87912 0 385100 -234.87912 -234.87912 0.0027621395 0.0032887974 0.002723548 0.0022740732 -234.87912 0 385200 -234.87912 -234.87912 2.741349e-08 -3.8158023e-08 3.7958385e-07 -2.5918536e-07 -234.87912 0 385300 -234.87912 -234.87912 -6.4352485e-08 -1.0088444e-07 6.9275341e-11 -9.2242289e-08 -234.87912 0 385368 -234.87912 -234.87912 2.7663781e-09 1.0265078e-08 -9.1250396e-10 -1.0534399e-09 -234.87912 0 Loop time of 13.6271 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.879111155 -234.879122946 -234.879122946 Force two-norm initial, final = 0.0111181 2.279e-11 Force max component initial, final = 0.00393187 2.24188e-11 Final line search alpha, max atom move = 1 2.24188e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.542 | 12.542 | 12.542 | 0.0 | 92.04 Neigh | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.16 Comm | 0.28183 | 0.28183 | 0.28183 | 0.0 | 2.07 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 0.02 Other | | 0.7792 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 385368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385368 -234.89637 -234.89637 -18.792206 24.702016 -1.6847328 -79.3939 -234.89637 0 385400 -234.89652 -234.89652 -1.8123289 2.1143733 -4.8763137 -2.6750463 -234.89652 0 385500 -234.89653 -234.89653 1.6318145 1.256927 0.99712252 2.6413939 -234.89653 0 385600 -234.89653 -234.89653 0.41352963 -0.22782868 0.38757596 1.0808416 -234.89653 0 385700 -234.89653 -234.89653 0.14024624 -0.44991592 0.31268607 0.55796857 -234.89653 0 385800 -234.89653 -234.89653 -0.036392607 -0.29932688 -0.015112999 0.20526206 -234.89653 0 385900 -234.89653 -234.89653 0.024851167 -0.041768536 0.031676907 0.084645129 -234.89653 0 386000 -234.89653 -234.89653 0.096876663 0.10887002 0.11219204 0.069567928 -234.89653 0 386100 -234.89653 -234.89653 0.023793414 -0.0060057576 0.049798904 0.027587097 -234.89653 0 386200 -234.89653 -234.89653 -2.7663577e-06 -0.00013549583 -8.0639159e-05 0.00020783592 -234.89653 0 386229 -234.89653 -234.89653 1.1502654e-05 8.5941307e-06 1.2430913e-05 1.3482919e-05 -234.89653 0 Loop time of 16.9333 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.896370082 -234.896528726 -234.896528726 Force two-norm initial, final = 0.185933 5.93181e-08 Force max component initial, final = 0.173395 2.94468e-08 Final line search alpha, max atom move = 1 2.94468e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 90.90 Neigh | 0.22898 | 0.22898 | 0.22898 | 0.0 | 1.35 Comm | 0.34392 | 0.34392 | 0.34392 | 0.0 | 2.03 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.019133 | 0.019133 | 0.019133 | 0.0 | 0.11 Other | | 0.9479 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386229 -234.93065 -234.93065 -37.236587 48.502301 -3.4143636 -156.7977 -234.93065 0 386300 -234.93123 -234.93123 2.3707786 2.5406102 2.0848012 2.4869243 -234.93123 0 386400 -234.93124 -234.93124 -0.12769027 -0.086186606 -0.12792485 -0.16895935 -234.93124 0 386500 -234.93124 -234.93124 -0.009105369 -0.019397189 -0.050973161 0.043054243 -234.93124 0 386600 -234.93124 -234.93124 0.075526851 0.13176433 0.084085871 0.010730355 -234.93124 0 386700 -234.93124 -234.93124 -0.0091909584 -0.035997715 -0.056030148 0.064454989 -234.93124 0 386800 -234.93124 -234.93124 0.026541733 0.029991405 0.040547679 0.0090861144 -234.93124 0 386900 -234.93124 -234.93124 -0.0010334415 0.0011086146 0.0026203804 -0.0068293196 -234.93124 0 387000 -234.93124 -234.93124 0.0024741594 -0.00067236497 0.0048687918 0.0032260514 -234.93124 0 387100 -234.93124 -234.93124 0.00049996751 0.0011741964 0.0013714414 -0.0010457353 -234.93124 0 387144 -234.93124 -234.93124 6.7494124e-06 3.5450395e-06 3.8652077e-05 -2.1948879e-05 -234.93124 0 Loop time of 18.0475 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.930648879 -234.931242661 -234.931242661 Force two-norm initial, final = 0.366566 1.18417e-07 Force max component initial, final = 0.342423 8.44023e-08 Final line search alpha, max atom move = 1 8.44023e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.221 | 16.221 | 16.221 | 0.0 | 89.88 Neigh | 0.30325 | 0.30325 | 0.30325 | 0.0 | 1.68 Comm | 0.47981 | 0.47981 | 0.47981 | 0.0 | 2.66 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.019215 | 0.019215 | 0.019215 | 0.0 | 0.11 Other | | 1.024 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 387144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387144 -234.98162 -234.98162 -55.688722 69.227759 -5.390008 -230.90392 -234.98162 0 387200 -234.98286 -234.98286 -5.5949403 -19.779133 0.38185632 2.6124557 -234.98286 0 387300 -234.98291 -234.98291 -0.68340688 1.067975 -0.69053963 -2.427656 -234.98291 0 387400 -234.98291 -234.98291 0.67974051 1.0791996 0.51596369 0.44405821 -234.98291 0 387500 -234.98291 -234.98291 -0.19718838 -1.0600336 0.6997829 -0.23131443 -234.98291 0 387600 -234.98291 -234.98291 -0.0082309262 0.018625754 0.0036597837 -0.046978317 -234.98291 0 387700 -234.98291 -234.98291 -0.015540184 0.0044733791 0.0026967207 -0.053790652 -234.98291 0 387800 -234.98291 -234.98291 -0.016897019 -0.0078649982 0.0092955426 -0.0521216 -234.98291 0 387900 -234.98291 -234.98291 0.00033368358 0.00080360777 0.0014405649 -0.0012431219 -234.98291 0 387904 -234.98291 -234.98291 0.00082459391 -0.00036037898 -0.0030130718 0.0058472325 -234.98291 0 Loop time of 15.2927 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.981620414 -234.982906732 -234.982906732 Force two-norm initial, final = 0.538284 1.46519e-05 Force max component initial, final = 0.504196 1.27683e-05 Final line search alpha, max atom move = 1 1.27683e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.577 | 13.577 | 13.577 | 0.0 | 88.78 Neigh | 0.62268 | 0.62268 | 0.62268 | 0.0 | 4.07 Comm | 0.264 | 0.264 | 0.264 | 0.0 | 1.73 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0023425 | 0.0023425 | 0.0023425 | 0.0 | 0.02 Other | | 0.8267 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387904 -235.04863 -235.04863 -72.581194 87.860538 -6.4490725 -299.15505 -235.04863 0 388000 -235.05078 -235.05078 3.260198 3.4132367 8.8703162 -2.5029589 -235.05078 0 388100 -235.05082 -235.05082 -1.3810545 -0.099016947 -1.6378453 -2.4063012 -235.05082 0 388200 -235.05082 -235.05082 -0.18670363 -2.2146664 0.65762246 0.99693307 -235.05082 0 388300 -235.05082 -235.05082 -0.037045147 -0.080289675 -0.030142577 -0.00070318887 -235.05082 0 388400 -235.05082 -235.05082 -0.0019820671 -7.1583117e-05 -0.00082972964 -0.0050448887 -235.05082 0 388500 -235.05082 -235.05082 -1.7539877e-05 -0.00012313538 6.7594665e-05 2.9210789e-06 -235.05082 0 388600 -235.05082 -235.05082 -3.4686861e-07 6.9549495e-07 -2.4856465e-06 7.495457e-07 -235.05082 0 388700 -235.05082 -235.05082 -9.4721707e-09 -1.0255272e-08 -7.5395033e-09 -1.0621737e-08 -235.05082 0 388760 -235.05082 -235.05082 -2.2316561e-10 -1.2134592e-09 4.5608e-11 4.9835432e-10 -235.05082 0 Loop time of 17.4118 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.048627451 -235.050817309 -235.050817309 Force two-norm initial, final = 0.696196 5.13386e-12 Force max component initial, final = 0.653107 2.64826e-12 Final line search alpha, max atom move = 1 2.64826e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.15 | 15.15 | 15.15 | 0.0 | 87.01 Neigh | 0.73984 | 0.73984 | 0.73984 | 0.0 | 4.25 Comm | 0.52678 | 0.52678 | 0.52678 | 0.0 | 3.03 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0027111 | 0.0027111 | 0.0027111 | 0.0 | 0.02 Other | | 0.9915 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 388760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388760 -235.13056 -235.13056 -86.272897 104.45779 -5.7663244 -357.51016 -235.13056 0 388800 -235.13358 -235.13358 3.296648 6.4420967 2.7342214 0.71362569 -235.13358 0 388900 -235.13375 -235.13375 -0.45772624 -0.06533675 -0.34793625 -0.95990572 -235.13375 0 389000 -235.13376 -235.13376 -0.00079334769 0.50468671 -0.26444582 -0.24262093 -235.13376 0 389100 -235.13376 -235.13376 -0.19164854 0.047082962 -0.16646543 -0.45556316 -235.13376 0 389200 -235.13376 -235.13376 -0.033022615 0.0083630656 -0.14384666 0.036415744 -235.13376 0 389300 -235.13376 -235.13376 0.0001701101 9.9108742e-05 0.0032472804 -0.0028360588 -235.13376 0 389400 -235.13376 -235.13376 -8.870593e-05 -0.00045431297 8.5961223e-05 0.00010223396 -235.13376 0 389471 -235.13376 -235.13376 1.421578e-05 1.6212875e-05 1.2213308e-05 1.4221157e-05 -235.13376 0 Loop time of 14.6305 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.130556749 -235.133758907 -235.133758907 Force two-norm initial, final = 0.831756 1.04146e-07 Force max component initial, final = 0.780318 3.53719e-08 Final line search alpha, max atom move = 1 3.53719e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.653 | 12.653 | 12.653 | 0.0 | 86.48 Neigh | 0.73228 | 0.73228 | 0.73228 | 0.0 | 5.01 Comm | 0.34888 | 0.34888 | 0.34888 | 0.0 | 2.38 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.018519 | 0.018519 | 0.018519 | 0.0 | 0.13 Other | | 0.8777 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 113 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 : 389471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389471 -235.22557 -235.22557 -98.64897 114.6103 -3.6784732 -406.87874 -235.22557 0 389500 -235.22944 -235.22944 -2.8241988 -7.9961293 -0.81702902 0.34056198 -235.22944 0 389600 -235.22979 -235.22979 -2.4084728 2.2162308 -2.3002326 -7.1414166 -235.22979 0 389700 -235.2298 -235.2298 0.00038224305 0.074821216 0.23019493 -0.30386942 -235.2298 0 389800 -235.2298 -235.2298 0.19392396 0.16853644 0.29222183 0.12101362 -235.2298 0 389900 -235.2298 -235.2298 0.04020888 0.0375765 0.038067531 0.044982609 -235.2298 0 390000 -235.2298 -235.2298 0.00057618901 0.0020566975 0.0012391123 -0.0015672428 -235.2298 0 390027 -235.2298 -235.2298 0.00080449592 0.0011200927 0.001701388 -0.00040799292 -235.2298 0 Loop time of 11.4811 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.225570811 -235.229800605 -235.229800605 Force two-norm initial, final = 0.944045 5.79884e-06 Force max component initial, final = 0.88782 3.71159e-06 Final line search alpha, max atom move = 1 3.71159e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 87.49 Neigh | 0.68544 | 0.68544 | 0.68544 | 0.0 | 5.97 Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 1.75 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.01 Other | | 0.5486 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390027 -235.33092 -235.33092 -106.73339 119.91268 0.28494743 -440.3978 -235.33092 0 390100 -235.33594 -235.33594 -0.85755185 2.8135319 -2.7762018 -2.6099857 -235.33594 0 390200 -235.33601 -235.33601 -0.46623878 -0.4439107 -0.31691328 -0.63789237 -235.33601 0 390300 -235.33601 -235.33601 0.48108514 0.28112821 1.1486273 0.013499917 -235.33601 0 390400 -235.33601 -235.33601 -0.22178251 -1.3369034 -0.31766008 0.98921596 -235.33601 0 390500 -235.33601 -235.33601 -0.072344379 -0.10059658 0.029363924 -0.14580048 -235.33601 0 390600 -235.33601 -235.33601 -0.13215064 -0.069879972 -0.14695043 -0.17962153 -235.33601 0 390700 -235.33601 -235.33601 -0.024401952 -0.021442005 -0.033784286 -0.017979566 -235.33601 0 390800 -235.33601 -235.33601 0.0060149269 0.020198008 -0.010008708 0.0078554802 -235.33601 0 390870 -235.33601 -235.33601 0.0013920255 0.0021908511 0.00027007009 0.0017151554 -235.33601 0 Loop time of 16.9722 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330919189 -235.336008803 -235.336008803 Force two-norm initial, final = 1.01963 6.9717e-06 Force max component initial, final = 0.960654 4.77639e-06 Final line search alpha, max atom move = 1 4.77639e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.174 | 15.174 | 15.174 | 0.0 | 89.41 Neigh | 0.60111 | 0.60111 | 0.60111 | 0.0 | 3.54 Comm | 0.35581 | 0.35581 | 0.35581 | 0.0 | 2.10 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.01 Other | | 0.8381 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 390870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390870 -235.44252 -235.44252 -111.25809 116.35389 6.3046903 -456.43286 -235.44252 0 390900 -235.44765 -235.44765 -3.9423543 -2.4752315 -0.93571109 -8.4161204 -235.44765 0 391000 -235.4481 -235.4481 -5.1577911 -1.4721638 -3.6528075 -10.348402 -235.4481 0 391100 -235.44811 -235.44811 -0.28105777 -0.95771908 0.63770257 -0.52315679 -235.44811 0 391200 -235.44811 -235.44811 -0.069261919 -0.23125697 -0.73962451 0.76309572 -235.44811 0 391300 -235.44811 -235.44811 0.46755047 0.29063687 0.096352853 1.0156617 -235.44811 0 391400 -235.44811 -235.44811 0.0058010124 -0.011611884 0.021566386 0.0074485347 -235.44811 0 391500 -235.44811 -235.44811 0.015273617 0.035162472 0.031263035 -0.020604655 -235.44811 0 391600 -235.44811 -235.44811 -5.9528379e-05 -0.00043313019 -0.00024087907 0.00049542412 -235.44811 0 391700 -235.44811 -235.44811 -2.5827351e-07 -2.3761259e-06 2.1284652e-06 -5.2715985e-07 -235.44811 0 391800 -235.44811 -235.44811 1.1224963e-08 2.2449731e-08 1.8291197e-08 -7.066038e-09 -235.44811 0 391847 -235.44811 -235.44811 4.8760081e-09 3.0494228e-09 3.587032e-09 7.9915696e-09 -235.44811 0 Loop time of 19.739 on 1 procs for 977 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.442521624 -235.448114502 -235.448114502 Force two-norm initial, final = 1.05269 2.37762e-11 Force max component initial, final = 0.995294 1.74288e-11 Final line search alpha, max atom move = 1 1.74288e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.428 | 17.428 | 17.428 | 0.0 | 88.29 Neigh | 0.82087 | 0.82087 | 0.82087 | 0.0 | 4.16 Comm | 0.38137 | 0.38137 | 0.38137 | 0.0 | 1.93 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0029504 | 0.0029504 | 0.0029504 | 0.0 | 0.01 Other | | 1.105 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 391847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391847 -235.55479 -235.55479 -109.92959 103.68728 15.256617 -448.73266 -235.55479 0 391900 -235.56002 -235.56002 -17.684472 -7.3371292 -25.513452 -20.202833 -235.56002 0 392000 -235.5603 -235.5603 -0.81084387 -3.4899377 0.74102919 0.31637685 -235.5603 0 392100 -235.56033 -235.56033 -0.35380939 -1.1121772 0.28279934 -0.23205035 -235.56033 0 392200 -235.56033 -235.56033 -0.03722337 0.36365375 -0.54942 0.074096136 -235.56033 0 392300 -235.56033 -235.56033 0.0086099908 -0.018443949 0.060737278 -0.016463356 -235.56033 0 392400 -235.56033 -235.56033 -0.0026921892 -0.017917045 0.006264854 0.0035756236 -235.56033 0 392474 -235.56033 -235.56033 0.019810452 0.047721802 0.0069554081 0.0047541463 -235.56033 0 Loop time of 13.7566 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.554790635 -235.560328953 -235.560328953 Force two-norm initial, final = 1.03025 0.000107393 Force max component initial, final = 0.978168 0.000103969 Final line search alpha, max atom move = 1 0.000103969 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 81.31 Neigh | 1.5102 | 1.5102 | 1.5102 | 0.0 | 10.98 Comm | 0.33314 | 0.33314 | 0.33314 | 0.0 | 2.42 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.01 Other | | 0.7255 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 220 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392474 -235.66057 -235.66057 -102.60207 79.779299 27.212626 -414.79813 -235.66057 0 392500 -235.66474 -235.66474 3.3799675 -36.18462 44.510648 1.8138744 -235.66474 0 392600 -235.66539 -235.66539 0.26955328 -3.7108556 3.3424325 1.1770829 -235.66539 0 392700 -235.6654 -235.6654 -0.010839897 -0.035036622 0.042147264 -0.039630334 -235.6654 0 392800 -235.6654 -235.6654 -0.011700154 -0.037534551 -0.010505222 0.012939311 -235.6654 0 392900 -235.6654 -235.6654 0.02915729 0.021558262 0.079441425 -0.013527818 -235.6654 0 393000 -235.6654 -235.6654 0.00049430616 0.00033894089 0.00046187809 0.00068209949 -235.6654 0 393100 -235.6654 -235.6654 2.2213303e-05 4.3245371e-05 2.627637e-05 -2.8818329e-06 -235.6654 0 393188 -235.6654 -235.6654 4.9190005e-06 -5.8498388e-06 1.6365577e-05 4.2412629e-06 -235.6654 0 Loop time of 14.5694 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 = -235.660573369 -235.665399022 -235.665399022 Force two-norm initial, final = 0.946818 3.90503e-08 Force max component initial, final = 0.903901 3.56535e-08 Final line search alpha, max atom move = 1 3.56535e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.73 | 12.73 | 12.73 | 0.0 | 87.37 Neigh | 0.76824 | 0.76824 | 0.76824 | 0.0 | 5.27 Comm | 0.40465 | 0.40465 | 0.40465 | 0.0 | 2.78 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0020125 | 0.0020125 | 0.0020125 | 0.0 | 0.01 Other | | 0.6644 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 393188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393188 -235.75163 -235.75163 -87.066145 46.2278 42.627228 -350.05346 -235.75163 0 393200 -235.75434 -235.75434 -6.6555153 40.494805 29.940176 -90.401527 -235.75434 0 393300 -235.7551 -235.7551 -1.059333 -0.46966205 -5.2927618 2.5844248 -235.7551 0 393400 -235.75513 -235.75513 -0.59663916 -0.50060986 2.0745378 -3.3638454 -235.75513 0 393500 -235.75514 -235.75514 0.80323608 1.4454738 1.4963185 -0.53208398 -235.75514 0 393600 -235.75514 -235.75514 0.064235834 0.024207458 0.16543978 0.0030602634 -235.75514 0 393700 -235.75514 -235.75514 -0.022124986 0.0084070377 0.097429391 -0.17221139 -235.75514 0 393800 -235.75514 -235.75514 0.0084226093 0.0099820329 0.0056342337 0.0096515614 -235.75514 0 393846 -235.75514 -235.75514 -0.0015156287 -0.0025349429 -0.00090317608 -0.0011087671 -235.75514 0 Loop time of 13.8207 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.751632856 -235.755141631 -235.755141631 Force two-norm initial, final = 0.796073 7.79182e-06 Force max component initial, final = 0.762591 5.52025e-06 Final line search alpha, max atom move = 1 5.52025e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.521 | 11.521 | 11.521 | 0.0 | 83.36 Neigh | 1.0861 | 1.0861 | 1.0861 | 0.0 | 7.86 Comm | 0.4947 | 0.4947 | 0.4947 | 0.0 | 3.58 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.01 Other | | 0.7162 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393846 -235.81982 -235.81982 -65.418436 3.1860872 59.331671 -258.77307 -235.81982 0 393900 -235.82167 -235.82167 -15.077246 -21.16931 -26.592307 2.529878 -235.82167 0 394000 -235.82176 -235.82176 0.10836808 0.59489205 -0.1787706 -0.091017221 -235.82176 0 394100 -235.82177 -235.82177 -0.079478442 -0.4260584 0.6024352 -0.41481213 -235.82177 0 394200 -235.82177 -235.82177 0.0066708697 -0.0067900455 0.020149723 0.0066529313 -235.82177 0 394300 -235.82177 -235.82177 -0.11221044 -0.1632959 -0.2422329 0.068897486 -235.82177 0 394400 -235.82177 -235.82177 0.04399781 0.36110192 -0.0067290454 -0.22237944 -235.82177 0 394500 -235.82177 -235.82177 -0.020955768 0.018046461 -0.053729158 -0.027184607 -235.82177 0 394600 -235.82177 -235.82177 0.065534643 0.048962156 0.080637741 0.067004033 -235.82177 0 394700 -235.82177 -235.82177 2.9232447e-05 -0.00013890067 0.00016914739 5.7450623e-05 -235.82177 0 394800 -235.82177 -235.82177 3.6092185e-07 3.0285415e-06 8.1184764e-07 -2.7576236e-06 -235.82177 0 394900 -235.82177 -235.82177 5.2611139e-08 -9.6073049e-10 2.3275843e-07 -7.3964287e-08 -235.82177 0 395000 -235.82177 -235.82177 -6.2174585e-09 1.5410704e-08 -7.6321899e-08 4.2258819e-08 -235.82177 0 395072 -235.82177 -235.82177 4.0293709e-09 -2.4057908e-10 4.315301e-09 8.0133906e-09 -235.82177 0 Loop time of 24.4713 on 1 procs for 1226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819821757 -235.821768092 -235.821768092 Force two-norm initial, final = 0.59422 3.45215e-11 Force max component initial, final = 0.563601 1.74551e-11 Final line search alpha, max atom move = 1 1.74551e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.778 | 21.778 | 21.778 | 0.0 | 88.99 Neigh | 0.66746 | 0.66746 | 0.66746 | 0.0 | 2.73 Comm | 0.46843 | 0.46843 | 0.46843 | 0.0 | 1.91 Output | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.00 Modify | 0.0039573 | 0.0039573 | 0.0039573 | 0.0 | 0.02 Other | | 1.553 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395072 -235.85891 -235.85891 -37.544469 -44.363242 77.861582 -146.13175 -235.85891 0 395100 -235.8595 -235.8595 -7.9920528 -11.233605 -4.3283424 -8.4142114 -235.8595 0 395200 -235.85956 -235.85956 -1.6529029 1.0554903 -3.3557607 -2.6584384 -235.85956 0 395300 -235.85957 -235.85957 1.3250554 0.45284518 2.3867439 1.1355772 -235.85957 0 395400 -235.85957 -235.85957 -0.37002115 -1.2257581 -0.35752492 0.4732196 -235.85957 0 395500 -235.85957 -235.85957 -0.055697756 0.11102232 -0.055570199 -0.22254539 -235.85957 0 395600 -235.85957 -235.85957 0.073863688 -0.02534574 0.022876994 0.22405981 -235.85957 0 395700 -235.85957 -235.85957 -0.025194239 -0.036516526 -0.047193648 0.0081274586 -235.85957 0 395800 -235.85957 -235.85957 0.010760561 0.059710099 -0.054095292 0.026666877 -235.85957 0 395900 -235.85957 -235.85957 0.0001003428 -0.0048882566 -0.00039331481 0.0055825999 -235.85957 0 396000 -235.85957 -235.85957 3.9113394e-05 -0.00011946467 0.00044361321 -0.00020680836 -235.85957 0 396027 -235.85957 -235.85957 -3.4959401e-05 6.0474085e-05 2.6626514e-05 -0.0001919788 -235.85957 0 Loop time of 19.0055 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.858914182 -235.859570305 -235.859570305 Force two-norm initial, final = 0.381626 7.70622e-07 Force max component initial, final = 0.318217 4.18083e-07 Final line search alpha, max atom move = 1 4.18083e-07 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.156 | 17.156 | 17.156 | 0.0 | 90.27 Neigh | 0.39955 | 0.39955 | 0.39955 | 0.0 | 2.10 Comm | 0.37165 | 0.37165 | 0.37165 | 0.0 | 1.96 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.035502 | 0.035502 | 0.035502 | 0.0 | 0.19 Other | | 1.042 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396027 -235.8665 -235.8665 -7.149575 -89.785549 93.961949 -25.625125 -235.8665 0 396100 -235.86658 -235.86658 1.3818872 -0.46715727 1.0081846 3.6046344 -235.86658 0 396200 -235.86658 -235.86658 1.0429451 0.54394782 0.48946064 2.0954268 -235.86658 0 396300 -235.86658 -235.86658 0.3414315 -0.071208854 0.87089973 0.22460363 -235.86658 0 396400 -235.86658 -235.86658 -0.0090471687 1.1803438 0.0053838963 -1.2128692 -235.86658 0 396500 -235.86659 -235.86659 0.0050986877 0.0042365541 0.012580778 -0.0015212687 -235.86659 0 396572 -235.86659 -235.86659 0.0022158383 0.00017800225 0.009390892 -0.0029213794 -235.86659 0 Loop time of 10.6468 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.866502027 -235.866585078 -235.866585078 Force two-norm initial, final = 0.289312 2.26293e-05 Force max component initial, final = 0.204592 2.04439e-05 Final line search alpha, max atom move = 1 2.04439e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7974 | 9.7974 | 9.7974 | 0.0 | 92.02 Neigh | 0.048311 | 0.048311 | 0.048311 | 0.0 | 0.45 Comm | 0.23951 | 0.23951 | 0.23951 | 0.0 | 2.25 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.02 Other | | 0.5596 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 396572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396572 -235.84482 -235.84482 21.391044 -129.91029 106.06815 88.01528 -235.84482 0 396600 -235.84509 -235.84509 -2.0038204 2.5522284 -1.0033899 -7.5602996 -235.84509 0 396700 -235.84512 -235.84512 0.54966343 1.0325565 0.47196338 0.14447043 -235.84512 0 396800 -235.84512 -235.84512 0.10460259 0.50726142 -0.020495973 -0.17295767 -235.84512 0 396900 -235.84512 -235.84512 -0.30693949 -0.40534383 -0.63148491 0.11601026 -235.84512 0 397000 -235.84512 -235.84512 0.01452788 -0.011831964 -0.011462492 0.066878097 -235.84512 0 397100 -235.84512 -235.84512 -0.004313896 -0.038624563 -0.019619198 0.045302073 -235.84512 0 397200 -235.84512 -235.84512 0.0019992944 -0.0089620453 0.00030648437 0.014653444 -235.84512 0 397268 -235.84512 -235.84512 -0.00025579755 0.00056373464 -0.0010076946 -0.0003234327 -235.84512 0 Loop time of 13.8734 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.844819457 -235.845117071 -235.845117071 Force two-norm initial, final = 0.415312 3.93264e-06 Force max component initial, final = 0.282861 2.1938e-06 Final line search alpha, max atom move = 1 2.1938e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 89.61 Neigh | 0.42225 | 0.42225 | 0.42225 | 0.0 | 3.04 Comm | 0.3052 | 0.3052 | 0.3052 | 0.0 | 2.20 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.018404 | 0.018404 | 0.018404 | 0.0 | 0.13 Other | | 0.695 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 397268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397268 -235.80002 -235.80002 44.183577 -158.56111 111.01168 180.10016 -235.80002 0 397300 -235.80092 -235.80092 1.3989552 4.1498419 5.2989792 -5.2519554 -235.80092 0 397400 -235.801 -235.801 0.62844409 1.5656942 1.7743492 -1.4547111 -235.801 0 397500 -235.801 -235.801 -0.099910693 -0.35853862 0.13006605 -0.071259507 -235.801 0 397600 -235.801 -235.801 -0.013049141 0.01645646 0.00040154674 -0.056005429 -235.801 0 397700 -235.801 -235.801 -0.0010380594 0.010545027 0.0040665605 -0.017725765 -235.801 0 397800 -235.801 -235.801 -4.5413945e-06 -8.0046449e-05 -3.4585618e-06 6.9880828e-05 -235.801 0 397897 -235.801 -235.801 5.4233738e-06 7.9522751e-06 2.6946491e-06 5.623197e-06 -235.801 0 Loop time of 12.7827 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.800022887 -235.80099936 -235.80099936 Force two-norm initial, final = 0.58365 2.20417e-08 Force max component initial, final = 0.392163 1.73228e-08 Final line search alpha, max atom move = 1 1.73228e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 88.59 Neigh | 0.4151 | 0.4151 | 0.4151 | 0.0 | 3.25 Comm | 0.29052 | 0.29052 | 0.29052 | 0.0 | 2.27 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.018294 | 0.018294 | 0.018294 | 0.0 | 0.14 Other | | 0.7345 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 397897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397897 -235.74843 -235.74843 53.262528 2.6187584 -51.390791 208.55962 -235.74843 0 397900 -235.74865 -235.74865 32.34386 -136.10057 16.94574 216.18641 -235.74865 0 398000 -235.7496 -235.7496 2.6202489 -4.6570798 -1.3128063 13.830633 -235.7496 0 398100 -235.74961 -235.74961 0.40363025 0.59413693 0.39960394 0.21714988 -235.74961 0 398200 -235.74961 -235.74961 0.54338762 0.91364531 0.55457003 0.16194751 -235.74961 0 398300 -235.74961 -235.74961 -0.0020705916 -0.021236181 -0.0035274902 0.018551897 -235.74961 0 398400 -235.74961 -235.74961 -0.0052899338 -0.0067594705 -0.016095085 0.0069847543 -235.74961 0 398475 -235.74961 -235.74961 0.017085056 0.029534519 0.032025958 -0.01030531 -235.74961 0 Loop time of 11.9844 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748427013 -235.749606599 -235.749606599 Force two-norm initial, final = 0.480571 0.00010396 Force max component initial, final = 0.454182 6.97587e-05 Final line search alpha, max atom move = 1 6.97587e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 85.91 Neigh | 0.79236 | 0.79236 | 0.79236 | 0.0 | 6.61 Comm | 0.28519 | 0.28519 | 0.28519 | 0.0 | 2.38 Output | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.14 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.02 Other | | 0.5929 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 106 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 : 398475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398475 -235.68059 -235.68059 69.235141 -166.02593 94.815653 278.9157 -235.68059 0 398500 -235.68246 -235.68246 -0.31485951 -0.73618928 -1.8870319 1.6786427 -235.68246 0 398600 -235.6827 -235.6827 -1.7311584 0.88868106 -1.0088743 -5.073282 -235.6827 0 398700 -235.6827 -235.6827 0.170315 0.19777051 0.20322784 0.10994664 -235.6827 0 398800 -235.6827 -235.6827 0.18948391 0.30304029 0.35334303 -0.087931574 -235.6827 0 398900 -235.6827 -235.6827 -0.0092207471 -0.0097766038 -0.0061911335 -0.011694504 -235.6827 0 399000 -235.6827 -235.6827 0.0064953219 0.0085936216 0.0056980756 0.0051942686 -235.6827 0 399100 -235.6827 -235.6827 0.0021943509 -0.00096864545 0.0085392289 -0.00098753084 -235.6827 0 399131 -235.6827 -235.6827 0.00033071166 -0.0020813696 0.0007694693 0.0023040353 -235.6827 0 Loop time of 13.5859 on 1 procs for 656 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.68058706 -235.68270414 -235.68270414 Force two-norm initial, final = 0.750882 9.51943e-06 Force max component initial, final = 0.607479 5.01761e-06 Final line search alpha, max atom move = 1 5.01761e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.091 | 12.091 | 12.091 | 0.0 | 89.00 Neigh | 0.69745 | 0.69745 | 0.69745 | 0.0 | 5.13 Comm | 0.25884 | 0.25884 | 0.25884 | 0.0 | 1.91 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.14 Other | | 0.5197 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399131 -235.60848 -235.60848 75.057468 -166.75379 88.946163 302.98003 -235.60848 0 399200 -235.61086 -235.61086 0.087795056 -2.4823746 2.0374853 0.70827448 -235.61086 0 399300 -235.6109 -235.6109 -0.62818806 -0.72118641 0.1814315 -1.3448093 -235.6109 0 399400 -235.6109 -235.6109 0.045491372 -0.57126017 -0.12137978 0.82911406 -235.6109 0 399500 -235.6109 -235.6109 -6.547944e-05 0.0017824478 0.0035187568 -0.0054976429 -235.6109 0 399600 -235.6109 -235.6109 0.040659543 0.076751775 0.043411295 0.0018155582 -235.6109 0 399700 -235.6109 -235.6109 0.01990743 0.022272295 0.014450475 0.022999522 -235.6109 0 399760 -235.6109 -235.6109 0.014182883 0.0078885931 0.0073392848 0.027320772 -235.6109 0 Loop time of 13.3522 on 1 procs for 629 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 = -235.608480812 -235.610902292 -235.610902292 Force two-norm initial, final = 0.793658 6.6577e-05 Force max component initial, final = 0.66001 5.95084e-05 Final line search alpha, max atom move = 1 5.95084e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 87.14 Neigh | 0.70783 | 0.70783 | 0.70783 | 0.0 | 5.30 Comm | 0.37601 | 0.37601 | 0.37601 | 0.0 | 2.82 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.018232 | 0.018232 | 0.018232 | 0.0 | 0.14 Other | | 0.6148 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 105 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 : 399760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399760 -235.53857 -235.53857 73.383391 -155.7633 79.584501 296.32897 -235.53857 0 399800 -235.54076 -235.54076 -16.808126 2.3706689 -36.95028 -15.844765 -235.54076 0 399900 -235.54085 -235.54085 0.44275858 0.83018926 -0.0249568 0.52304326 -235.54085 0 400000 -235.54086 -235.54086 0.11447584 0.63385865 0.022974497 -0.31340562 -235.54086 0 400100 -235.54086 -235.54086 -0.32289123 -0.39629765 -0.095708418 -0.47666762 -235.54086 0 400200 -235.54086 -235.54086 0.011749542 -0.0734005 0.25897943 -0.15033031 -235.54086 0 400300 -235.54086 -235.54086 0.0027706698 -0.010000841 0.028220906 -0.0099080552 -235.54086 0 400399 -235.54086 -235.54086 0.0071423463 0.028751396 -0.0059570764 -0.0013672807 -235.54086 0 Loop time of 13.2832 on 1 procs for 639 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 = -235.538565323 -235.540856527 -235.540856527 Force two-norm initial, final = 0.765351 7.88776e-05 Force max component initial, final = 0.645649 6.26727e-05 Final line search alpha, max atom move = 1 6.26727e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 87.99 Neigh | 0.46497 | 0.46497 | 0.46497 | 0.0 | 3.50 Comm | 0.37236 | 0.37236 | 0.37236 | 0.0 | 2.80 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.02 Other | | 0.7552 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 400399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400399 -235.47594 -235.47594 66.220464 -136.50821 67.34184 267.82776 -235.47594 0 400400 -235.47608 -235.47608 -49.519937 -71.138369 -22.754908 -54.666533 -235.47608 0 400500 -235.47777 -235.47777 -1.0267947 -2.516274 -1.3810523 0.81694214 -235.47777 0 400600 -235.47778 -235.47778 -0.12263425 0.020272939 0.20640212 -0.59457782 -235.47778 0 400700 -235.47779 -235.47779 -0.33273697 -0.60919087 -0.2995768 -0.089443232 -235.47779 0 400800 -235.47779 -235.47779 0.051166577 0.11180233 -0.042812721 0.084510119 -235.47779 0 400900 -235.47779 -235.47779 0.014448057 -0.068875147 0.13873355 -0.026514236 -235.47779 0 401000 -235.47779 -235.47779 -0.012375466 -0.003998738 -0.064073104 0.030945443 -235.47779 0 401100 -235.47779 -235.47779 0.12080115 0.14524227 0.2282467 -0.011085533 -235.47779 0 401200 -235.47779 -235.47779 -0.0097286703 0.0097865919 0.012413469 -0.051386071 -235.47779 0 401245 -235.47779 -235.47779 0.00594173 0.044553168 0.0031211873 -0.029849165 -235.47779 0 Loop time of 17.4356 on 1 procs for 846 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 = -235.475939136 -235.477785518 -235.477785518 Force two-norm initial, final = 0.685483 0.000117917 Force max component initial, final = 0.583674 9.71307e-05 Final line search alpha, max atom move = 1 9.71307e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 88.36 Neigh | 0.62765 | 0.62765 | 0.62765 | 0.0 | 3.60 Comm | 0.50596 | 0.50596 | 0.50596 | 0.0 | 2.90 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0026641 | 0.0026641 | 0.0026641 | 0.0 | 0.02 Other | | 0.8935 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 401245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401245 -235.4242 -235.4242 55.843132 -110.40318 53.637156 224.29542 -235.4242 0 401300 -235.42544 -235.42544 5.9831389 -0.69190987 1.731002 16.910325 -235.42544 0 401400 -235.42548 -235.42548 -0.19062391 -0.12754134 0.85916724 -1.3034976 -235.42548 0 401500 -235.42548 -235.42548 0.2136024 -0.046364736 0.20718004 0.47999191 -235.42548 0 401600 -235.42548 -235.42548 -0.05678576 0.032588992 -0.16110481 -0.041841466 -235.42548 0 401700 -235.42548 -235.42548 0.010639404 0.010597587 -0.046830779 0.068151403 -235.42548 0 401800 -235.42548 -235.42548 0.031698593 -0.020385091 0.016664274 0.098816595 -235.42548 0 401900 -235.42548 -235.42548 0.056606084 0.041446673 0.039003474 0.089368105 -235.42548 0 402000 -235.42548 -235.42548 -0.0041048018 0.0012817132 -0.0085691884 -0.0050269302 -235.42548 0 402100 -235.42548 -235.42548 0.0019639975 0.0013246244 0.0022727187 0.0022946494 -235.42548 0 402200 -235.42548 -235.42548 -0.00057469396 -0.00058855439 -0.00069906205 -0.00043646544 -235.42548 0 402300 -235.42548 -235.42548 -3.1180579e-05 0.0015838272 -0.0013730207 -0.00030434817 -235.42548 0 402400 -235.42548 -235.42548 -2.4092305e-09 -1.4079997e-08 8.1412095e-09 -1.2889041e-09 -235.42548 0 402472 -235.42548 -235.42548 -7.1591281e-09 8.5019923e-08 -8.3469901e-08 -2.3027406e-08 -235.42548 0 Loop time of 24.7931 on 1 procs for 1227 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 = -235.424202725 -235.425477872 -235.425477872 Force two-norm initial, final = 0.569014 2.66764e-10 Force max component initial, final = 0.488894 1.85373e-10 Final line search alpha, max atom move = 1 1.85373e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.32 | 22.32 | 22.32 | 0.0 | 90.02 Neigh | 0.43063 | 0.43063 | 0.43063 | 0.0 | 1.74 Comm | 0.46897 | 0.46897 | 0.46897 | 0.0 | 1.89 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0035799 | 0.0035799 | 0.0035799 | 0.0 | 0.01 Other | | 1.569 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402472 -235.38584 -235.38584 40.208509 -82.816523 38.125576 165.31647 -235.38584 0 402500 -235.38648 -235.38648 -0.7629286 -0.38846902 -1.0925196 -0.80779717 -235.38648 0 402600 -235.38654 -235.38654 0.61897609 0.69208849 0.54607703 0.61876276 -235.38654 0 402700 -235.38654 -235.38654 0.34119361 0.30864554 0.010050217 0.70488508 -235.38654 0 402800 -235.38654 -235.38654 0.061910168 0.58859743 0.026382558 -0.42924949 -235.38654 0 402900 -235.38654 -235.38654 -0.0015504599 0.11222682 -0.015702152 -0.10117605 -235.38654 0 403000 -235.38654 -235.38654 0.027108246 0.036044799 -0.10136305 0.14664299 -235.38654 0 403100 -235.38654 -235.38654 -0.0061993485 -0.0067879391 -0.040350367 0.028540261 -235.38654 0 403135 -235.38654 -235.38654 -0.027855176 -0.034241667 -0.0232216 -0.026102262 -235.38654 0 Loop time of 13.4528 on 1 procs for 663 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 = -235.385839571 -235.38654494 -235.38654494 Force two-norm initial, final = 0.420311 0.000120149 Force max component initial, final = 0.360395 7.46644e-05 Final line search alpha, max atom move = 1 7.46644e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 90.91 Neigh | 0.31011 | 0.31011 | 0.31011 | 0.0 | 2.31 Comm | 0.20258 | 0.20258 | 0.20258 | 0.0 | 1.51 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0019574 | 0.0019574 | 0.0019574 | 0.0 | 0.01 Other | | 0.7077 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 403135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403135 -235.36235 -235.36235 24.400107 -50.211737 22.899111 100.51295 -235.36235 0 403200 -235.36262 -235.36262 -0.21305233 -0.28509236 0.36425115 -0.7183158 -235.36262 0 403300 -235.36262 -235.36262 -0.032157086 0.036452587 0.043065734 -0.17598958 -235.36262 0 403400 -235.36262 -235.36262 -0.14418587 -0.20263566 0.099093571 -0.32901552 -235.36262 0 403500 -235.36262 -235.36262 -0.043921371 0.036942012 -0.12936903 -0.039337102 -235.36262 0 403600 -235.36262 -235.36262 0.040193458 0.040016741 -0.016280952 0.096844586 -235.36262 0 403700 -235.36262 -235.36262 0.03043145 -0.037024597 0.044380324 0.083938623 -235.36262 0 403800 -235.36262 -235.36262 -0.015387574 -0.01188714 -0.019236597 -0.015038986 -235.36262 0 403821 -235.36262 -235.36262 0.0092626985 0.0041210451 0.011039461 0.012627589 -235.36262 0 Loop time of 13.9893 on 1 procs for 686 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 = -235.362352208 -235.362622232 -235.362622232 Force two-norm initial, final = 0.255503 4.40835e-05 Force max component initial, final = 0.219147 2.75309e-05 Final line search alpha, max atom move = 1 2.75309e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 89.88 Neigh | 0.3164 | 0.3164 | 0.3164 | 0.0 | 2.26 Comm | 0.31019 | 0.31019 | 0.31019 | 0.0 | 2.22 Output | 0.016662 | 0.016662 | 0.016662 | 0.0 | 0.12 Modify | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.13 Other | | 0.7538 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43082 ave 43082 max 43082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43082 Ave neighs/atom = 371.397 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403821 -235.35459 -235.35459 7.8169625 -17.187344 7.5364501 33.101781 -235.35459 0 403900 -235.35463 -235.35463 -0.54826639 -0.68143811 -0.41208105 -0.55128001 -235.35463 0 404000 -235.35463 -235.35463 0.13411819 0.025518527 -0.033504585 0.41034063 -235.35463 0 404100 -235.35463 -235.35463 -0.28848254 -0.16292619 -0.25380617 -0.44871524 -235.35463 0 404200 -235.35463 -235.35463 -0.0077773516 -0.0058196456 0.021289331 -0.03880174 -235.35463 0 404300 -235.35463 -235.35463 -0.0059929619 -0.0026080692 9.8061268e-05 -0.015468878 -235.35463 0 404400 -235.35463 -235.35463 0.0021097966 0.015321735 0.010960815 -0.01995316 -235.35463 0 404500 -235.35463 -235.35463 7.0891867e-05 0.00010186532 8.7630252e-05 2.3180028e-05 -235.35463 0 404600 -235.35463 -235.35463 2.4390106e-08 2.5357899e-08 2.9144515e-08 1.8667903e-08 -235.35463 0 404700 -235.35463 -235.35463 6.6695998e-11 1.135777e-08 -1.020905e-08 -9.4863149e-10 -235.35463 0 404720 -235.35463 -235.35463 1.2922591e-09 1.0585718e-09 1.3366988e-09 1.4815066e-09 -235.35463 0 Loop time of 18.1058 on 1 procs for 899 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 = -235.354590669 -235.35462893 -235.35462893 Force two-norm initial, final = 0.0853202 6.37709e-12 Force max component initial, final = 0.0721764 3.2303e-12 Final line search alpha, max atom move = 1 3.2303e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.708 | 16.708 | 16.708 | 0.0 | 92.28 Neigh | 0.082643 | 0.082643 | 0.082643 | 0.0 | 0.46 Comm | 0.3383 | 0.3383 | 0.3383 | 0.0 | 1.87 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0030253 | 0.0030253 | 0.0030253 | 0.0 | 0.02 Other | | 0.9737 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404720 -235.36279 -235.36279 -8.2902796 17.174931 -7.958109 -34.087661 -235.36279 0 404800 -235.36282 -235.36282 -0.7299648 -0.8871279 -0.96520178 -0.33756473 -235.36282 0 404900 -235.36283 -235.36283 -0.19619184 0.054706125 -0.45011183 -0.1931698 -235.36283 0 405000 -235.36283 -235.36283 -0.36466539 -0.17366778 -0.56934024 -0.35098813 -235.36283 0 405100 -235.36283 -235.36283 -0.046736166 -0.073762797 -0.026135173 -0.040310528 -235.36283 0 405200 -235.36283 -235.36283 -0.04937698 -0.073267151 -0.028529162 -0.046334626 -235.36283 0 405300 -235.36283 -235.36283 0.034121026 0.04033209 0.034750059 0.027280928 -235.36283 0 405400 -235.36283 -235.36283 -0.011294229 -0.0092098198 -0.011025897 -0.013646972 -235.36283 0 405500 -235.36283 -235.36283 -3.3163725e-06 -2.7175909e-05 -5.1467895e-05 6.8694686e-05 -235.36283 0 405506 -235.36283 -235.36283 -2.4313781e-05 -2.9358684e-05 -3.148724e-05 -1.209542e-05 -235.36283 0 Loop time of 15.8047 on 1 procs for 786 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 = -235.362787041 -235.362826288 -235.362826288 Force two-norm initial, final = 0.0873249 2.67904e-07 Force max component initial, final = 0.0743278 6.86567e-08 Final line search alpha, max atom move = 1 6.86567e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.321 | 14.321 | 14.321 | 0.0 | 90.61 Neigh | 0.13809 | 0.13809 | 0.13809 | 0.0 | 0.87 Comm | 0.34973 | 0.34973 | 0.34973 | 0.0 | 2.21 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 0.01 Other | | 0.9935 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405506 -235.38667 -235.38667 -25.098989 48.397799 -23.009959 -100.68481 -235.38667 0 405600 -235.38694 -235.38694 0.57352743 1.9069056 -1.0291799 0.84285662 -235.38694 0 405700 -235.38694 -235.38694 0.14371548 0.10194322 0.44779503 -0.11859179 -235.38694 0 405800 -235.38694 -235.38694 0.099229477 0.12265917 -0.066766959 0.24179622 -235.38694 0 405900 -235.38694 -235.38694 -0.00061297011 0.10679284 -0.060574613 -0.048057138 -235.38694 0 406000 -235.38694 -235.38694 0.00031681101 0.0012674483 0.00034177351 -0.00065878877 -235.38694 0 406100 -235.38694 -235.38694 6.0083504e-06 3.5240342e-05 6.1937094e-05 -7.9152386e-05 -235.38694 0 406200 -235.38694 -235.38694 -1.9962492e-06 -2.8983662e-06 1.8797684e-06 -4.9701497e-06 -235.38694 0 406300 -235.38694 -235.38694 6.215195e-09 5.5452748e-08 -2.0734258e-08 -1.6072905e-08 -235.38694 0 406400 -235.38694 -235.38694 -1.5144834e-09 -3.4819556e-09 -2.3727694e-09 1.3112749e-09 -235.38694 0 406471 -235.38694 -235.38694 -2.9725762e-10 -4.4949866e-09 -1.6556778e-09 5.2588915e-09 -235.38694 0 Loop time of 19.7305 on 1 procs for 965 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 = -235.386671295 -235.386942387 -235.386942387 Force two-norm initial, final = 0.254058 1.68515e-11 Force max component initial, final = 0.219537 1.1467e-11 Final line search alpha, max atom move = 1 1.1467e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 90.25 Neigh | 0.42527 | 0.42527 | 0.42527 | 0.0 | 2.16 Comm | 0.41161 | 0.41161 | 0.41161 | 0.0 | 2.09 Output | 0.016749 | 0.016749 | 0.016749 | 0.0 | 0.08 Modify | 0.0029676 | 0.0029676 | 0.0029676 | 0.0 | 0.02 Other | | 1.067 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 406471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406471 -235.42536 -235.42536 -39.888079 79.733441 -37.190889 -162.20679 -235.42536 0 406500 -235.42599 -235.42599 4.9532597 3.4849789 -1.1082802 12.48308 -235.42599 0 406600 -235.42605 -235.42605 1.521531 0.76170678 0.20246912 3.600417 -235.42605 0 406700 -235.42605 -235.42605 0.042065111 -0.0039651253 0.11737644 0.012784018 -235.42605 0 406800 -235.42605 -235.42605 0.08815326 0.1283496 -0.062791139 0.19890132 -235.42605 0 406900 -235.42605 -235.42605 -0.026899843 -0.033380643 -0.090898764 0.043579877 -235.42605 0 407000 -235.42605 -235.42605 -0.0036697079 -0.0027479848 -0.0046379733 -0.0036231656 -235.42605 0 407100 -235.42605 -235.42605 -0.0032405429 0.0039319917 -0.0078814466 -0.0057721739 -235.42605 0 407200 -235.42605 -235.42605 -0.00079319077 -0.00085892858 -0.0015982281 7.7584347e-05 -235.42605 0 407300 -235.42605 -235.42605 -1.90627e-08 -7.880897e-08 -2.8338339e-07 3.0500426e-07 -235.42605 0 407383 -235.42605 -235.42605 7.6779372e-10 3.0775635e-09 3.8579417e-10 -1.1599765e-09 -235.42605 0 Loop time of 18.972 on 1 procs for 912 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 = -235.425355789 -235.426051885 -235.426051885 Force two-norm initial, final = 0.410739 8.2197e-12 Force max component initial, final = 0.353655 6.70843e-12 Final line search alpha, max atom move = 1 6.70843e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.801 | 16.801 | 16.801 | 0.0 | 88.56 Neigh | 0.75766 | 0.75766 | 0.75766 | 0.0 | 3.99 Comm | 0.47343 | 0.47343 | 0.47343 | 0.0 | 2.50 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0026922 | 0.0026922 | 0.0026922 | 0.0 | 0.01 Other | | 0.9368 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 407383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407383 -235.47726 -235.47726 -53.558924 105.88899 -51.21053 -215.35523 -235.47726 0 407400 -235.47831 -235.47831 7.4418435 17.566324 -3.4803831 8.2395899 -235.47831 0 407500 -235.4785 -235.4785 -0.85874075 -2.0259055 0.15413349 -0.70445025 -235.4785 0 407600 -235.4785 -235.4785 -0.29689053 -0.35107966 0.80348084 -1.3430728 -235.4785 0 407700 -235.4785 -235.4785 0.16433192 0.13322201 -0.019466093 0.37923983 -235.4785 0 407800 -235.4785 -235.4785 -0.35348809 -0.31403058 -0.56149384 -0.18493986 -235.4785 0 407900 -235.4785 -235.4785 -0.023197953 -0.01790245 -0.026705712 -0.024985699 -235.4785 0 408000 -235.4785 -235.4785 0.0036974174 0.0022556884 0.020635238 -0.011798674 -235.4785 0 408100 -235.4785 -235.4785 0.00046428594 0.009265079 0.0085513549 -0.016423576 -235.4785 0 408200 -235.4785 -235.4785 1.3276733e-05 4.4033231e-05 7.3424509e-05 -7.7627542e-05 -235.4785 0 408300 -235.4785 -235.4785 2.4537937e-08 1.048314e-07 1.9073938e-08 -5.0291531e-08 -235.4785 0 408400 -235.4785 -235.4785 -7.9094169e-09 -1.0476599e-08 -4.1702307e-09 -9.0814205e-09 -235.4785 0 408500 -235.4785 -235.4785 -4.749535e-10 1.1261162e-09 -1.2981066e-09 -1.2528701e-09 -235.4785 0 408515 -235.4785 -235.4785 3.7575166e-11 -2.3546581e-10 1.0094655e-09 -6.6127418e-10 -235.4785 0 Loop time of 23.0375 on 1 procs for 1132 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 = -235.477259181 -235.478499867 -235.478499867 Force two-norm initial, final = 0.546101 4.02647e-12 Force max component initial, final = 0.469478 2.20048e-12 Final line search alpha, max atom move = 1 2.20048e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.743 | 20.743 | 20.743 | 0.0 | 90.04 Neigh | 0.54366 | 0.54366 | 0.54366 | 0.0 | 2.36 Comm | 0.43833 | 0.43833 | 0.43833 | 0.0 | 1.90 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.019212 | 0.019212 | 0.019212 | 0.0 | 0.08 Other | | 1.293 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 408515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408515 -235.5399 -235.5399 -63.468261 129.41887 -63.944689 -255.87896 -235.5399 0 408600 -235.54167 -235.54167 -2.257659 -1.3626611 -3.0535495 -2.3567663 -235.54167 0 408700 -235.54168 -235.54168 -0.11919964 0.1373359 -0.339606 -0.15532881 -235.54168 0 408800 -235.54168 -235.54168 0.21204178 0.46416802 0.039257445 0.13269987 -235.54168 0 408900 -235.54168 -235.54168 -0.06219186 -0.18967409 -0.07357721 0.076675727 -235.54168 0 409000 -235.54168 -235.54168 0.021296186 0.012000776 -0.0068773394 0.058765122 -235.54168 0 409100 -235.54168 -235.54168 0.0070655925 0.027565696 -0.015402792 0.0090338742 -235.54168 0 409200 -235.54168 -235.54168 0.0018112961 0.0065005279 0.0013986876 -0.0024653273 -235.54168 0 409300 -235.54168 -235.54168 0.0010039903 0.00049002785 -0.00445535 0.0069772932 -235.54168 0 409343 -235.54168 -235.54168 -0.0020377829 -0.0054154575 -0.00082481533 0.00012692419 -235.54168 0 Loop time of 17.1003 on 1 procs for 828 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 = -235.539895596 -235.541681819 -235.541681819 Force two-norm initial, final = 0.653674 1.24384e-05 Force max component initial, final = 0.557732 1.17995e-05 Final line search alpha, max atom move = 1 1.17995e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.377 | 15.377 | 15.377 | 0.0 | 89.92 Neigh | 0.53314 | 0.53314 | 0.53314 | 0.0 | 3.12 Comm | 0.30196 | 0.30196 | 0.30196 | 0.0 | 1.77 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.018641 | 0.018641 | 0.018641 | 0.0 | 0.11 Other | | 0.8695 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409343 -235.6096 -235.6096 -69.993989 147.38866 -74.635266 -282.73536 -235.6096 0 409400 -235.61174 -235.61174 0.62299082 5.0310706 -0.48345558 -2.6786425 -235.61174 0 409500 -235.6118 -235.6118 -6.5286305 -5.2537361 -14.016945 -0.31521091 -235.6118 0 409600 -235.61181 -235.61181 -1.1573729 -0.82547468 -1.449207 -1.1974371 -235.61181 0 409700 -235.61181 -235.61181 -0.31555781 -1.1178284 -0.41959491 0.59074985 -235.61181 0 409800 -235.61181 -235.61181 0.040924387 0.2089914 -0.1953489 0.10913067 -235.61181 0 409900 -235.61181 -235.61181 0.15368413 0.097718566 0.28355866 0.079775151 -235.61181 0 410000 -235.61181 -235.61181 0.025214033 -0.054971596 0.10906295 0.021550741 -235.61181 0 410100 -235.61181 -235.61181 -0.006593078 -0.0080550433 0.050674475 -0.062398666 -235.61181 0 410200 -235.61181 -235.61181 -0.0037126799 -0.0052933474 -0.0023975326 -0.0034471598 -235.61181 0 410300 -235.61181 -235.61181 -0.00067222104 -4.9077707e-05 -0.0023883658 0.0004207804 -235.61181 0 410400 -235.61181 -235.61181 1.3443006e-06 6.2303604e-06 -1.8619827e-07 -2.0112603e-06 -235.61181 0 410500 -235.61181 -235.61181 9.4486958e-09 1.0980591e-08 1.2525426e-08 4.8400696e-09 -235.61181 0 410525 -235.61181 -235.61181 -3.7007299e-08 -5.5971889e-08 2.6627084e-09 -5.7712717e-08 -235.61181 0 Loop time of 24.7026 on 1 procs for 1182 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 = -235.609602724 -235.611807344 -235.611807344 Force two-norm initial, final = 0.728175 1.75532e-10 Force max component initial, final = 0.616157 1.25784e-10 Final line search alpha, max atom move = 1 1.25784e-10 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.796 | 21.796 | 21.796 | 0.0 | 88.23 Neigh | 0.87919 | 0.87919 | 0.87919 | 0.0 | 3.56 Comm | 0.52814 | 0.52814 | 0.52814 | 0.0 | 2.14 Output | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.00 Modify | 0.019595 | 0.019595 | 0.019595 | 0.0 | 0.08 Other | | 1.479 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 134 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 : 410525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410525 -235.68133 -235.68133 -69.979174 158.31027 -83.117092 -285.1307 -235.68133 0 410600 -235.68358 -235.68358 -10.468044 -8.9258357 -3.0034353 -19.474862 -235.68358 0 410700 -235.68364 -235.68364 -0.12877073 -0.32597093 0.39236654 -0.45270781 -235.68364 0 410800 -235.68365 -235.68365 0.060696398 -0.015003047 0.22159676 -0.024504514 -235.68365 0 410900 -235.68365 -235.68365 0.087276226 -0.20887912 0.6666172 -0.1959094 -235.68365 0 411000 -235.68365 -235.68365 0.067704084 0.12159107 0.038717061 0.042804118 -235.68365 0 411100 -235.68365 -235.68365 0.028604271 0.022735463 0.081056158 -0.017978806 -235.68365 0 411200 -235.68365 -235.68365 0.0040531151 8.221011e-05 0.027094181 -0.015017046 -235.68365 0 411300 -235.68365 -235.68365 -0.00041418326 -0.0039632235 0.0030418469 -0.00032117317 -235.68365 0 411400 -235.68365 -235.68365 1.7570112e-07 5.8369569e-06 6.8882724e-06 -1.2198126e-05 -235.68365 0 411500 -235.68365 -235.68365 -1.6885166e-09 -5.9739617e-09 6.9384517e-10 2.1456669e-10 -235.68365 0 411586 -235.68365 -235.68365 8.452314e-10 8.9687368e-10 1.1946551e-09 4.4416544e-10 -235.68365 0 Loop time of 21.8835 on 1 procs for 1061 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 = -235.681334967 -235.683646838 -235.683646838 Force two-norm initial, final = 0.74803 6.65276e-12 Force max component initial, final = 0.621246 2.60282e-12 Final line search alpha, max atom move = 1 2.60282e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.662 | 19.662 | 19.662 | 0.0 | 89.85 Neigh | 0.63444 | 0.63444 | 0.63444 | 0.0 | 2.90 Comm | 0.47041 | 0.47041 | 0.47041 | 0.0 | 2.15 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.019108 | 0.019108 | 0.019108 | 0.0 | 0.09 Other | | 1.097 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 411586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411586 -235.7485 -235.7485 -65.399416 157.2846 -89.247947 -264.2349 -235.7485 0 411600 -235.75012 -235.75012 -11.689722 -64.835298 55.601527 -25.835394 -235.75012 0 411700 -235.75048 -235.75048 8.6777367 0.9774794 6.2325702 18.823161 -235.75048 0 411800 -235.75052 -235.75052 0.13707209 -0.0031256223 0.11692461 0.29741729 -235.75052 0 411900 -235.75052 -235.75052 -0.043745745 -0.10025764 -0.037540334 0.0065607351 -235.75052 0 412000 -235.75052 -235.75052 -0.03628482 -0.023990241 -0.033941765 -0.050922454 -235.75052 0 412100 -235.75052 -235.75052 -3.006307e-05 5.491339e-05 -1.8454854e-05 -0.00012664774 -235.75052 0 412200 -235.75052 -235.75052 0.00015095735 0.00025174585 1.6561976e-05 0.00018456423 -235.75052 0 412300 -235.75052 -235.75052 2.8002713e-09 -7.9090893e-08 1.2199137e-07 -3.4499665e-08 -235.75052 0 412400 -235.75052 -235.75052 -2.9517113e-09 -2.5969659e-09 -3.7233853e-09 -2.5347827e-09 -235.75052 0 412498 -235.75052 -235.75052 3.0170563e-10 2.5106228e-10 -2.7508431e-11 6.8156303e-10 -235.75052 0 Loop time of 19.444 on 1 procs for 912 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748496061 -235.750523406 -235.750523406 Force two-norm initial, final = 0.710967 2.18908e-12 Force max component initial, final = 0.575605 1.48488e-12 Final line search alpha, max atom move = 1 1.48488e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.968 | 16.968 | 16.968 | 0.0 | 87.27 Neigh | 1.0545 | 1.0545 | 1.0545 | 0.0 | 5.42 Comm | 0.33279 | 0.33279 | 0.33279 | 0.0 | 1.71 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0027919 | 0.0027919 | 0.0027919 | 0.0 | 0.01 Other | | 1.085 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 138 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 : 412498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412498 -235.80326 -235.80326 -52.413674 146.27054 -90.196694 -213.31486 -235.80326 0 412500 -235.80339 -235.80339 -25.020737 -37.350024 -29.703044 -8.0091431 -235.80339 0 412600 -235.8046 -235.8046 -4.0014898 -9.5394687 -1.7812382 -0.68376258 -235.8046 0 412700 -235.80462 -235.80462 0.017658733 0.59321679 -0.068998032 -0.47124255 -235.80462 0 412800 -235.80462 -235.80462 -0.49780056 -1.4163571 -0.029247001 -0.047797597 -235.80462 0 412900 -235.80462 -235.80462 -0.50698283 -0.44797772 -0.74062495 -0.33234583 -235.80462 0 413000 -235.80462 -235.80462 -0.15158853 -0.27473466 -0.21031169 0.030280761 -235.80462 0 413100 -235.80462 -235.80462 -0.016180565 -0.015472247 -0.0042652482 -0.028804198 -235.80462 0 413200 -235.80462 -235.80462 -0.015966342 -0.017235906 -0.013772505 -0.016890615 -235.80462 0 413300 -235.80462 -235.80462 -0.00060971811 0.0024823929 -0.0050597989 0.00074825163 -235.80462 0 413400 -235.80462 -235.80462 1.1057268e-07 -8.2349396e-06 -6.0454214e-06 1.4612079e-05 -235.80462 0 413500 -235.80462 -235.80462 -6.7322431e-08 -2.5163383e-07 -1.8950201e-07 2.3916855e-07 -235.80462 0 413600 -235.80462 -235.80462 -1.935829e-08 -3.5726252e-08 3.5946063e-08 -5.8294682e-08 -235.80462 0 413700 -235.80462 -235.80462 -4.4706968e-09 -1.1915038e-08 5.7285743e-09 -7.2256269e-09 -235.80462 0 413703 -235.80462 -235.80462 -2.2305064e-09 -3.5579285e-08 4.3272505e-08 -1.438474e-08 -235.80462 0 Loop time of 25.1362 on 1 procs for 1205 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 = -235.803255175 -235.804620326 -235.804620326 Force two-norm initial, final = 0.60707 1.26453e-10 Force max component initial, final = 0.464598 9.42509e-11 Final line search alpha, max atom move = 1 9.42509e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.572 | 22.572 | 22.572 | 0.0 | 89.80 Neigh | 0.82034 | 0.82034 | 0.82034 | 0.0 | 3.26 Comm | 0.57636 | 0.57636 | 0.57636 | 0.0 | 2.29 Output | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.00 Modify | 0.024062 | 0.024062 | 0.024062 | 0.0 | 0.10 Other | | 1.143 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 413703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413703 -235.83742 -235.83742 -32.834176 121.77504 -87.212043 -133.06552 -235.83742 0 413800 -235.83799 -235.83799 0.025283684 1.6123082 -0.26147344 -1.2749837 -235.83799 0 413900 -235.838 -235.838 0.044973805 -0.032206638 0.25665934 -0.089531288 -235.838 0 414000 -235.838 -235.838 0.15071175 0.34187167 -0.26054669 0.37081027 -235.838 0 414100 -235.838 -235.838 -0.084045952 0.15100832 -0.11771034 -0.28543583 -235.838 0 414200 -235.838 -235.838 -0.011585558 -0.0094708388 -0.012156332 -0.013129504 -235.838 0 414300 -235.838 -235.838 -0.0006450174 -0.00056993429 -0.00055198658 -0.00081313134 -235.838 0 414400 -235.838 -235.838 -8.6921457e-05 -4.8654193e-05 -7.9422726e-05 -0.00013268745 -235.838 0 414500 -235.838 -235.838 -5.1025804e-08 -9.3688993e-08 -1.2488917e-07 6.5500749e-08 -235.838 0 Loop time of 16.0647 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.837424647 -235.83799709 -235.83799709 Force two-norm initial, final = 0.442091 3.70592e-10 Force max component initial, final = 0.289776 2.71993e-10 Final line search alpha, max atom move = 1 2.71993e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 89.12 Neigh | 0.44402 | 0.44402 | 0.44402 | 0.0 | 2.76 Comm | 0.3829 | 0.3829 | 0.3829 | 0.0 | 2.38 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0022814 | 0.0022814 | 0.0022814 | 0.0 | 0.01 Other | | 0.918 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 414500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414500 -235.84406 -235.84406 -5.6886228 86.224078 -77.925827 -25.36412 -235.84406 0 414600 -235.84413 -235.84413 1.592694 -0.73464979 1.2049378 4.3077939 -235.84413 0 414700 -235.84413 -235.84413 -0.54784807 0.18031354 -1.503901 -0.31995672 -235.84413 0 414800 -235.84413 -235.84413 -0.31303368 -0.727842 -0.19622319 -0.015035844 -235.84413 0 414900 -235.84413 -235.84413 0.038546229 0.033647673 0.011695892 0.070295121 -235.84413 0 415000 -235.84413 -235.84413 -0.046781732 -0.076337754 -0.068461552 0.0044541108 -235.84413 0 415100 -235.84413 -235.84413 0.00068502122 0.0015981223 0.0015310184 -0.001074077 -235.84413 0 415182 -235.84413 -235.84413 -5.2537455e-05 -9.3936617e-05 -0.00011555404 5.1878288e-05 -235.84413 0 Loop time of 13.4822 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.844055865 -235.844133701 -235.844133701 Force two-norm initial, final = 0.259977 5.59332e-07 Force max component initial, final = 0.187753 2.51652e-07 Final line search alpha, max atom move = 1 2.51652e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.437 | 12.437 | 12.437 | 0.0 | 92.25 Neigh | 0.15836 | 0.15836 | 0.15836 | 0.0 | 1.17 Comm | 0.25051 | 0.25051 | 0.25051 | 0.0 | 1.86 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.14 Other | | 0.6175 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 415182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415182 -235.81937 -235.81937 24.849547 42.47393 -64.515311 96.590022 -235.81937 0 415200 -235.81963 -235.81963 -3.8967802 30.173216 -27.10527 -14.758286 -235.81963 0 415300 -235.81967 -235.81967 -0.020272861 -0.94903709 -0.55118673 1.4394052 -235.81967 0 415400 -235.81967 -235.81967 -0.73825779 -0.91401151 -1.2449779 -0.055784011 -235.81967 0 415500 -235.81967 -235.81967 0.53431056 0.90154366 -0.1876463 0.88903433 -235.81967 0 415600 -235.81967 -235.81967 0.32482974 0.13138462 0.6465997 0.1965049 -235.81967 0 415700 -235.81967 -235.81967 -0.037790522 -0.066843318 0.031547133 -0.078075381 -235.81967 0 415800 -235.81967 -235.81967 -0.016141406 0.040256098 -0.001371823 -0.087308494 -235.81967 0 415900 -235.81967 -235.81967 0.00067657092 0.0039684463 -0.0024565503 0.00051781676 -235.81967 0 416000 -235.81967 -235.81967 -0.0040456603 0.0047366854 0.029679922 -0.046553588 -235.81967 0 416100 -235.81967 -235.81967 -0.011592235 -0.0075282861 -0.013483638 -0.013764779 -235.81967 0 416200 -235.81967 -235.81967 -0.00078712367 -0.0066273256 0.001046294 0.0032196605 -235.81967 0 416300 -235.81967 -235.81967 8.6397614e-05 0.00039335258 -0.00016235788 2.819815e-05 -235.81967 0 416400 -235.81967 -235.81967 1.9688707e-05 1.7850586e-05 2.0332109e-05 2.0883427e-05 -235.81967 0 416500 -235.81967 -235.81967 1.01298e-07 1.1760651e-07 8.5738743e-08 1.0054874e-07 -235.81967 0 416508 -235.81967 -235.81967 2.708811e-09 -3.4975487e-08 1.8178582e-08 2.4923338e-08 -235.81967 0 Loop time of 26.1418 on 1 procs for 1326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819371815 -235.819674763 -235.819674763 Force two-norm initial, final = 0.274792 1.3381e-10 Force max component initial, final = 0.210322 7.61587e-11 Final line search alpha, max atom move = 1 7.61587e-11 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.8 | 23.8 | 23.8 | 0.0 | 91.04 Neigh | 0.39007 | 0.39007 | 0.39007 | 0.0 | 1.49 Comm | 0.64475 | 0.64475 | 0.64475 | 0.0 | 2.47 Output | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.00 Modify | 0.019822 | 0.019822 | 0.019822 | 0.0 | 0.08 Other | | 1.286 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 416508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416508 -235.76414 -235.76414 55.992186 -5.0824364 -47.988667 221.04766 -235.76414 0 416600 -235.76548 -235.76548 -0.37967501 -0.56268324 -2.5911058 2.014764 -235.76548 0 416700 -235.76549 -235.76549 -0.7669825 -0.52801355 -2.0771736 0.30423961 -235.76549 0 416800 -235.76549 -235.76549 -0.6185933 -0.024210223 -0.41239817 -1.4191715 -235.76549 0 416900 -235.76549 -235.76549 0.0036299917 -0.0046322219 -0.3198138 0.33533599 -235.76549 0 417000 -235.76549 -235.76549 0.016058507 0.15160761 -0.074787643 -0.028644447 -235.76549 0 417100 -235.76549 -235.76549 0.059347248 0.037001915 0.14313933 -0.0020995022 -235.76549 0 417200 -235.76549 -235.76549 -0.0023770475 0.024732238 -0.016001321 -0.015862059 -235.76549 0 417300 -235.76549 -235.76549 0.0033147986 0.0034892209 0.0066858542 -0.00023067924 -235.76549 0 417357 -235.76549 -235.76549 -0.00026311576 -0.00022143759 -0.00026587254 -0.00030203713 -235.76549 0 Loop time of 17.0892 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.764141227 -235.765491076 -235.765491076 Force two-norm initial, final = 0.506563 1.45838e-06 Force max component initial, final = 0.481355 6.57652e-07 Final line search alpha, max atom move = 1 6.57652e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.32 | 15.32 | 15.32 | 0.0 | 89.65 Neigh | 0.5653 | 0.5653 | 0.5653 | 0.0 | 3.31 Comm | 0.31869 | 0.31869 | 0.31869 | 0.0 | 1.86 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.01 Other | | 0.8821 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 417357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417357 -235.68355 -235.68355 82.000437 -51.577244 -31.524172 329.10273 -235.68355 0 417400 -235.68629 -235.68629 1.8985953 1.1199216 -1.2641496 5.8400139 -235.68629 0 417500 -235.68643 -235.68643 -0.19131765 -0.40169212 -0.024755604 -0.14750524 -235.68643 0 417600 -235.68643 -235.68643 -0.00097305985 0.014165193 0.011942255 -0.029026627 -235.68643 0 417700 -235.68643 -235.68643 0.12081501 0.096941704 0.058831699 0.20667163 -235.68643 0 417800 -235.68643 -235.68643 -0.0040828876 -0.010343997 -0.040796221 0.038891556 -235.68643 0 417900 -235.68643 -235.68643 -0.018793725 -0.030603743 0.0077684864 -0.033545917 -235.68643 0 418000 -235.68643 -235.68643 0.00042590845 0.011828647 -0.0063354705 -0.0042154507 -235.68643 0 418100 -235.68643 -235.68643 3.1936445e-06 0.00024022367 -0.00034107774 0.000110435 -235.68643 0 418200 -235.68643 -235.68643 -1.4992271e-07 -1.3419609e-07 -1.1009054e-07 -2.054815e-07 -235.68643 0 418224 -235.68643 -235.68643 -5.5270613e-08 -4.044303e-08 -5.0933085e-08 -7.4435725e-08 -235.68643 0 Loop time of 17.5357 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 = -235.683553994 -235.686430943 -235.686430943 Force two-norm initial, final = 0.749087 2.16329e-10 Force max component initial, final = 0.716758 1.62092e-10 Final line search alpha, max atom move = 1 1.62092e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.777 | 15.777 | 15.777 | 0.0 | 89.97 Neigh | 0.50519 | 0.50519 | 0.50519 | 0.0 | 2.88 Comm | 0.43858 | 0.43858 | 0.43858 | 0.0 | 2.50 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.0026639 | 0.0026639 | 0.0026639 | 0.0 | 0.02 Other | | 0.8121 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 418224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418224 -235.58557 -235.58557 101.57814 -89.402567 -16.639394 410.77637 -235.58557 0 418300 -235.58985 -235.58985 7.1112219 -1.7708324 10.911563 12.192935 -235.58985 0 418400 -235.58989 -235.58989 -1.1575133 1.015373 -2.5702969 -1.917616 -235.58989 0 418500 -235.5899 -235.5899 -0.23430568 -0.63286271 0.11509747 -0.18515179 -235.5899 0 418600 -235.5899 -235.5899 0.017633242 0.00045407845 0.068383492 -0.015937845 -235.5899 0 418700 -235.5899 -235.5899 -0.076961727 -0.22823161 0.14115829 -0.14381186 -235.5899 0 418800 -235.5899 -235.5899 0.083375315 0.14398281 0.03110484 0.075038289 -235.5899 0 418900 -235.5899 -235.5899 -7.4511317e-05 -7.5920106e-05 -0.00013387887 -1.3734977e-05 -235.5899 0 419000 -235.5899 -235.5899 -2.1840392e-08 -6.4531551e-08 -3.4391855e-08 3.340223e-08 -235.5899 0 419081 -235.5899 -235.5899 -2.0358244e-09 -5.8082275e-09 -1.7969711e-09 1.4977254e-09 -235.5899 0 Loop time of 17.3978 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.585567301 -235.589899382 -235.589899382 Force two-norm initial, final = 0.941186 1.49997e-11 Force max component initial, final = 0.894823 1.26584e-11 Final line search alpha, max atom move = 1 1.26584e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.455 | 15.455 | 15.455 | 0.0 | 88.83 Neigh | 0.70124 | 0.70124 | 0.70124 | 0.0 | 4.03 Comm | 0.35759 | 0.35759 | 0.35759 | 0.0 | 2.06 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.018644 | 0.018644 | 0.018644 | 0.0 | 0.11 Other | | 0.8648 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 419081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419081 -235.47884 -235.47884 112.93011 -116.13641 -4.5662035 459.49295 -235.47884 0 419100 -235.48337 -235.48337 -28.499599 -30.848594 15.769053 -70.419256 -235.48337 0 419200 -235.48406 -235.48406 -4.5908876 -2.5581309 -8.84926 -2.365272 -235.48406 0 419300 -235.4841 -235.4841 -0.27141033 0.83000277 -1.3359952 -0.30823857 -235.4841 0 419400 -235.4841 -235.4841 -0.36153315 -1.0699583 -0.58607478 0.57143364 -235.4841 0 419500 -235.48411 -235.48411 -0.00085414327 -0.010238662 -0.01405033 0.021726563 -235.48411 0 419600 -235.48411 -235.48411 0.0010850538 -0.00012336392 0.0084784299 -0.0050999044 -235.48411 0 419700 -235.48411 -235.48411 9.227787e-06 1.7962572e-05 3.0931833e-09 9.7176963e-06 -235.48411 0 419800 -235.48411 -235.48411 -6.6769173e-07 -8.6499007e-07 -6.3908386e-07 -4.9900126e-07 -235.48411 0 419900 -235.48411 -235.48411 1.048372e-10 -8.6205056e-10 1.009461e-09 1.6710122e-10 -235.48411 0 419965 -235.48411 -235.48411 2.663892e-09 6.5924043e-10 -2.3113966e-09 9.6438321e-09 -235.48411 0 Loop time of 18.1451 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478844631 -235.48410504 -235.48410504 Force two-norm initial, final = 1.05963 2.32908e-11 Force max component initial, final = 1.00121 2.10101e-11 Final line search alpha, max atom move = 1 2.10101e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.879 | 15.879 | 15.879 | 0.0 | 87.51 Neigh | 0.90213 | 0.90213 | 0.90213 | 0.0 | 4.97 Comm | 0.50865 | 0.50865 | 0.50865 | 0.0 | 2.80 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 0.01 Other | | 0.853 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 132 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 : 419965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419965 -235.37111 -235.37111 115.88726 -131.23234 3.578271 475.31584 -235.37111 0 420000 -235.37624 -235.37624 30.435188 44.961125 16.894057 29.450383 -235.37624 0 420100 -235.37659 -235.37659 1.0421932 2.5226893 -3.0304604 3.6343508 -235.37659 0 420200 -235.37659 -235.37659 -0.083999594 -1.0866145 0.39983073 0.43478495 -235.37659 0 420300 -235.37659 -235.37659 -0.13827123 0.063067096 0.039950829 -0.51783162 -235.37659 0 420400 -235.3766 -235.3766 -0.079952607 -0.18216076 -0.15261453 0.094917469 -235.3766 0 420500 -235.3766 -235.3766 -0.0024344209 -0.018271913 0.0010456735 0.0099229769 -235.3766 0 420600 -235.3766 -235.3766 0.001407538 0.0021038582 0.0006288046 0.0014899513 -235.3766 0 420683 -235.3766 -235.3766 2.0745319e-07 -1.7012414e-06 1.3837379e-05 -1.1513778e-05 -235.3766 0 Loop time of 14.5914 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371112883 -235.376595958 -235.376595958 Force two-norm initial, final = 1.10188 2.83601e-07 Force max component initial, final = 1.03601 5.84868e-08 Final line search alpha, max atom move = 1 5.84868e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 87.99 Neigh | 0.64361 | 0.64361 | 0.64361 | 0.0 | 4.41 Comm | 0.29654 | 0.29654 | 0.29654 | 0.0 | 2.03 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.018182 | 0.018182 | 0.018182 | 0.0 | 0.12 Other | | 0.794 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 420683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420683 -235.26845 -235.26845 112.66816 -134.05905 9.0314455 463.03208 -235.26845 0 420700 -235.27277 -235.27277 20.439142 -82.651797 8.8460793 135.12314 -235.27277 0 420800 -235.2735 -235.2735 3.7920443 9.425455 -2.2159179 4.1665958 -235.2735 0 420900 -235.27354 -235.27354 -0.15443312 0.63652696 -1.3139477 0.21412135 -235.27354 0 421000 -235.27354 -235.27354 0.66105135 0.96411705 0.5265802 0.49245681 -235.27354 0 421100 -235.27354 -235.27354 -0.60435143 -0.50512502 -0.30772572 -1.0002035 -235.27354 0 421200 -235.27354 -235.27354 0.0073237226 -0.0019224893 0.017573837 0.0063198202 -235.27354 0 421300 -235.27354 -235.27354 0.010418359 -0.0062372776 0.015193413 0.02229894 -235.27354 0 421400 -235.27354 -235.27354 -0.00076905564 5.8211231e-05 -7.6667796e-05 -0.0022887104 -235.27354 0 421500 -235.27354 -235.27354 4.8643244e-09 2.8923609e-08 2.8913236e-08 -4.3243871e-08 -235.27354 0 421572 -235.27354 -235.27354 3.0382814e-09 -3.0551285e-08 5.8872436e-08 -1.9206306e-08 -235.27354 0 Loop time of 18.1707 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.268446922 -235.273542025 -235.273542025 Force two-norm initial, final = 1.07691 1.52381e-10 Force max component initial, final = 1.00956 1.28391e-10 Final line search alpha, max atom move = 1 1.28391e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.964 | 15.964 | 15.964 | 0.0 | 87.86 Neigh | 0.93442 | 0.93442 | 0.93442 | 0.0 | 5.14 Comm | 0.35919 | 0.35919 | 0.35919 | 0.0 | 1.98 Output | 0.01674 | 0.01674 | 0.01674 | 0.0 | 0.09 Modify | 0.035083 | 0.035083 | 0.035083 | 0.0 | 0.19 Other | | 0.8613 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 123 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 : 421572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421572 -235.17533 -235.17533 103.36514 -127.82776 11.485629 426.43754 -235.17533 0 421600 -235.17914 -235.17914 -13.421186 -27.522742 -17.218987 4.4781714 -235.17914 0 421700 -235.17958 -235.17958 -3.1022071 -7.6175715 1.6236194 -3.3126692 -235.17958 0 421800 -235.17959 -235.17959 -1.2740886 -2.7081843 -0.80852615 -0.30555538 -235.17959 0 421900 -235.17959 -235.17959 -0.056112141 0.31187542 -1.1828951 0.70268326 -235.17959 0 422000 -235.17959 -235.17959 0.19094183 0.09697894 0.39861676 0.077229791 -235.17959 0 422100 -235.17959 -235.17959 0.061397401 0.050587808 -0.00026393612 0.13386833 -235.17959 0 422200 -235.17959 -235.17959 -0.011435758 0.050762485 0.032610127 -0.11767989 -235.17959 0 422300 -235.17959 -235.17959 -0.13250374 -0.059305842 -0.44637365 0.10816827 -235.17959 0 422400 -235.17959 -235.17959 -0.00098727771 -0.015617424 0.0041895042 0.0084660867 -235.17959 0 422500 -235.17959 -235.17959 0.0056908683 -0.01218725 0.0017759077 0.027483947 -235.17959 0 422511 -235.17959 -235.17959 -0.018839333 -0.027805661 -0.0065507041 -0.022161634 -235.17959 0 Loop time of 18.9843 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.175327957 -235.179593348 -235.179593348 Force two-norm initial, final = 0.994528 8.66869e-05 Force max component initial, final = 0.930071 6.06744e-05 Final line search alpha, max atom move = 1 6.06744e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.751 | 16.751 | 16.751 | 0.0 | 88.24 Neigh | 0.72925 | 0.72925 | 0.72925 | 0.0 | 3.84 Comm | 0.40975 | 0.40975 | 0.40975 | 0.0 | 2.16 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0025384 | 0.0025384 | 0.0025384 | 0.0 | 0.01 Other | | 1.091 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 107 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 : 422511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422511 -235.09478 -235.09478 90.292696 -115.44725 12.362364 373.96297 -235.09478 0 422600 -235.09797 -235.09797 -0.24145685 -11.25681 -7.5604986 18.092938 -235.09797 0 422700 -235.09802 -235.09802 -0.80820705 -0.72402713 0.038390319 -1.7389843 -235.09802 0 422800 -235.09802 -235.09802 0.24491832 0.17744898 0.21130848 0.3459975 -235.09802 0 422900 -235.09802 -235.09802 0.0025517459 -0.0091166559 0.0061978492 0.010574044 -235.09802 0 422983 -235.09802 -235.09802 -0.00022755899 -0.00024229748 -0.00024077723 -0.00019960227 -235.09802 0 Loop time of 10.0631 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.094778521 -235.098016677 -235.098016677 Force two-norm initial, final = 0.874249 1.1214e-06 Force max component initial, final = 0.815874 5.28843e-07 Final line search alpha, max atom move = 1 5.28843e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4918 | 8.4918 | 8.4918 | 0.0 | 84.39 Neigh | 0.81173 | 0.81173 | 0.81173 | 0.0 | 8.07 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 2.44 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.01 Other | | 0.5122 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 119 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 : 422983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422983 -235.02876 -235.02876 74.201505 -97.068224 10.851268 308.82147 -235.02876 0 423000 -235.03061 -235.03061 17.330534 -20.682303 41.209406 31.4645 -235.03061 0 423100 -235.03094 -235.03094 0.064668147 -6.7995125 7.5739975 -0.5804805 -235.03094 0 423200 -235.03096 -235.03096 0.66843569 0.39641102 1.51231 0.096586086 -235.03096 0 423300 -235.03096 -235.03096 -0.0022326906 0.0053488216 -0.018644106 0.0065972127 -235.03096 0 423400 -235.03096 -235.03096 -0.026301488 -0.023385239 -0.026883586 -0.028635639 -235.03096 0 423500 -235.03096 -235.03096 0.00055570811 0.001035033 0.00090687081 -0.0002747795 -235.03096 0 423600 -235.03096 -235.03096 -1.8254365e-06 1.0333394e-06 7.4097694e-06 -1.3919418e-05 -235.03096 0 423700 -235.03096 -235.03096 9.2845068e-09 2.4677688e-08 4.9602982e-08 -4.6427149e-08 -235.03096 0 423800 -235.03096 -235.03096 1.1099161e-08 3.5423276e-08 8.3884382e-09 -1.0514231e-08 -235.03096 0 423801 -235.03096 -235.03096 -6.6235996e-10 -1.1001434e-09 -1.3678628e-09 4.8092638e-10 -235.03096 0 Loop time of 16.4842 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.028755397 -235.030957679 -235.030957679 Force two-norm initial, final = 0.723097 1.68888e-11 Force max component initial, final = 0.673939 3.6256e-12 Final line search alpha, max atom move = 1 3.6256e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 88.82 Neigh | 0.6289 | 0.6289 | 0.6289 | 0.0 | 3.82 Comm | 0.33369 | 0.33369 | 0.33369 | 0.0 | 2.02 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0023963 | 0.0023963 | 0.0023963 | 0.0 | 0.01 Other | | 0.8782 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 423801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423801 -234.97852 -234.97852 57.05629 -75.141492 9.1304753 237.17989 -234.97852 0 423900 -234.97981 -234.97981 2.2361232 -0.64037952 4.3770548 2.9716944 -234.97981 0 424000 -234.97981 -234.97981 -0.16587761 -0.10497876 -0.27638984 -0.11626424 -234.97981 0 424100 -234.97981 -234.97981 0.14144137 -0.16859434 0.42383978 0.16907867 -234.97981 0 424200 -234.97981 -234.97981 0.43095957 0.6236399 0.35865028 0.31058852 -234.97981 0 424300 -234.97981 -234.97981 -0.023594816 0.0011468843 -0.019868587 -0.052062746 -234.97981 0 424400 -234.97981 -234.97981 0.078865418 0.070325796 0.085971931 0.080298529 -234.97981 0 424500 -234.97981 -234.97981 -0.016416635 -0.037754299 -0.021091078 0.0095954715 -234.97981 0 424600 -234.97981 -234.97981 -5.0456035e-05 -5.2915372e-05 -5.4963541e-05 -4.3489192e-05 -234.97981 0 424700 -234.97981 -234.97981 -6.4869424e-06 -6.6677618e-06 -6.8850572e-06 -5.9080081e-06 -234.97981 0 424800 -234.97981 -234.97981 -2.0368349e-08 -4.3080871e-08 -1.9163422e-08 1.1392472e-09 -234.97981 0 424832 -234.97981 -234.97981 5.1072603e-09 8.4510358e-09 7.0381556e-09 -1.6741048e-10 -234.97981 0 Loop time of 20.3414 on 1 procs for 1031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.97851934 -234.979812317 -234.979812317 Force two-norm initial, final = 0.55571 2.75654e-11 Force max component initial, final = 0.517716 1.84518e-11 Final line search alpha, max atom move = 1 1.84518e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 90.78 Neigh | 0.38717 | 0.38717 | 0.38717 | 0.0 | 1.90 Comm | 0.46895 | 0.46895 | 0.46895 | 0.0 | 2.31 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0029132 | 0.0029132 | 0.0029132 | 0.0 | 0.01 Other | | 1.016 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 424832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424832 -234.94483 -234.94483 37.753274 -51.334906 6.2517172 158.34301 -234.94483 0 424900 -234.9454 -234.9454 -0.71341608 0.82550836 -1.434102 -1.5316546 -234.9454 0 425000 -234.94542 -234.94542 -0.50077086 -0.84387617 -0.79431796 0.13588153 -234.94542 0 425100 -234.94542 -234.94542 -0.019653202 0.37380654 -0.53956637 0.10680022 -234.94542 0 425200 -234.94542 -234.94542 -0.075037055 -0.1437795 -0.010079837 -0.071251833 -234.94542 0 425260 -234.94542 -234.94542 -0.00076849631 -9.1031753e-05 -0.0041950275 0.0019805703 -234.94542 0 Loop time of 8.74986 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 = -234.944826846 -234.945418168 -234.945418168 Force two-norm initial, final = 0.371952 1.15466e-05 Force max component initial, final = 0.345693 9.15938e-06 Final line search alpha, max atom move = 1 9.15938e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5761 | 7.5761 | 7.5761 | 0.0 | 86.59 Neigh | 0.48093 | 0.48093 | 0.48093 | 0.0 | 5.50 Comm | 0.19076 | 0.19076 | 0.19076 | 0.0 | 2.18 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.017473 | 0.017473 | 0.017473 | 0.0 | 0.20 Other | | 0.4844 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 425260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425260 -234.92807 -234.92807 19.013238 -25.524193 3.1598772 79.40403 -234.92807 0 425300 -234.92822 -234.92822 0.054333365 -0.1515968 0.013489703 0.30110719 -234.92822 0 425400 -234.92823 -234.92823 -0.31658787 -0.26009905 -0.53958126 -0.15008329 -234.92823 0 425500 -234.92823 -234.92823 -0.015879149 -0.38964729 -0.096583179 0.43859302 -234.92823 0 425600 -234.92823 -234.92823 -0.033695505 0.028734767 -0.096776845 -0.033044438 -234.92823 0 425700 -234.92823 -234.92823 0.00038442781 -0.00075724218 0.0013826242 0.00052790141 -234.92823 0 425725 -234.92823 -234.92823 -0.0058184605 -0.011634141 -0.0015482126 -0.0042730277 -234.92823 0 Loop time of 9.19642 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.928073026 -234.928229746 -234.928229746 Force two-norm initial, final = 0.186578 2.73398e-05 Force max component initial, final = 0.173376 2.54049e-05 Final line search alpha, max atom move = 1 2.54049e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2459 | 8.2459 | 8.2459 | 0.0 | 89.66 Neigh | 0.12032 | 0.12032 | 0.12032 | 0.0 | 1.31 Comm | 0.25476 | 0.25476 | 0.25476 | 0.0 | 2.77 Output | 0.016551 | 0.016551 | 0.016551 | 0.0 | 0.18 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.02 Other | | 0.5575 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425725 -234.92843 -234.92843 -0.70019578 -0.38768509 -0.13395411 -1.5789481 -234.92843 0 425800 -234.92844 -234.92844 0.23323601 0.13175762 0.068604672 0.49934573 -234.92844 0 425900 -234.92844 -234.92844 -0.10479032 -0.063369354 -0.14799455 -0.10300705 -234.92844 0 426000 -234.92844 -234.92844 -0.001341058 0.020440037 0.025445557 -0.049908767 -234.92844 0 426100 -234.92844 -234.92844 -0.017867021 -0.020151697 -0.0015836064 -0.031865759 -234.92844 0 426200 -234.92844 -234.92844 -0.0004315663 -0.00054876428 -0.00094571089 0.00019977627 -234.92844 0 426300 -234.92844 -234.92844 1.0089629e-05 3.7360576e-06 1.1839809e-05 1.469302e-05 -234.92844 0 426339 -234.92844 -234.92844 -7.8323469e-06 -9.6757135e-06 -3.8319077e-06 -9.9894196e-06 -234.92844 0 Loop time of 11.8794 on 1 procs for 614 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.928426208 -234.928437652 -234.928437652 Force two-norm initial, final = 0.0114205 3.19145e-08 Force max component initial, final = 0.00399912 2.18128e-08 Final line search alpha, max atom move = 1 2.18128e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.803 | 10.803 | 10.803 | 0.0 | 90.94 Neigh | 0.059659 | 0.059659 | 0.059659 | 0.0 | 0.50 Comm | 0.39411 | 0.39411 | 0.39411 | 0.0 | 3.32 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.017896 | 0.017896 | 0.017896 | 0.0 | 0.15 Other | | 0.6042 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426339 -234.94588 -234.94588 -18.689996 25.90037 -3.0237283 -78.94663 -234.94588 0 426400 -234.94603 -234.94603 0.53438651 1.2005661 0.75266317 -0.35006969 -234.94603 0 426500 -234.94604 -234.94604 -0.89394881 -1.1700108 -1.6652605 0.15342489 -234.94604 0 426600 -234.94604 -234.94604 -1.0050138 -1.5161692 -0.51613065 -0.9827415 -234.94604 0 426700 -234.94604 -234.94604 0.0022937608 0.021634331 -0.023488307 0.0087352577 -234.94604 0 426800 -234.94604 -234.94604 -0.00080577308 -0.00045631404 0.00038644426 -0.0023474495 -234.94604 0 426900 -234.94604 -234.94604 -2.5645695e-05 6.6866994e-05 -5.7989963e-06 -0.00013800508 -234.94604 0 427000 -234.94604 -234.94604 -3.8374328e-06 -7.2152614e-06 1.0342454e-05 -1.4639491e-05 -234.94604 0 427100 -234.94604 -234.94604 3.1001963e-07 3.1545567e-07 2.9747774e-07 3.1712548e-07 -234.94604 0 427181 -234.94604 -234.94604 7.1586786e-08 3.1225671e-08 8.8925024e-08 9.4609662e-08 -234.94604 0 Loop time of 16.6188 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.945878199 -234.946038723 -234.946038723 Force two-norm initial, final = 0.185906 2.92903e-10 Force max component initial, final = 0.172387 2.06591e-10 Final line search alpha, max atom move = 1 2.06591e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.792 | 14.792 | 14.792 | 0.0 | 89.01 Neigh | 0.36075 | 0.36075 | 0.36075 | 0.0 | 2.17 Comm | 0.45732 | 0.45732 | 0.45732 | 0.0 | 2.75 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0025742 | 0.0025742 | 0.0025742 | 0.0 | 0.02 Other | | 1.006 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 427181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427181 -234.98024 -234.98024 -37.737607 49.999373 -5.9632112 -157.24898 -234.98024 0 427200 -234.98074 -234.98074 4.4119937 1.2370174 2.8296271 9.1693366 -234.98074 0 427300 -234.98083 -234.98083 -2.2850616 0.83246688 -6.5089955 -1.1786563 -234.98083 0 427400 -234.98083 -234.98083 0.66258615 0.25058278 1.3757145 0.36146115 -234.98083 0 427500 -234.98083 -234.98083 0.31547706 0.49295881 -0.28586255 0.73933491 -234.98083 0 427600 -234.98083 -234.98083 -0.12911029 -0.1903292 0.27146674 -0.46846841 -234.98083 0 427700 -234.98083 -234.98083 -0.041735045 0.017828839 -0.048250537 -0.094783438 -234.98083 0 427800 -234.98083 -234.98083 -0.0059557734 -0.019311299 -0.026430505 0.027874484 -234.98083 0 427900 -234.98083 -234.98083 -0.017732128 -0.02249674 -0.010940841 -0.019758803 -234.98083 0 428000 -234.98083 -234.98083 -7.4307618e-06 -4.7107072e-05 4.7272756e-05 -2.245797e-05 -234.98083 0 428035 -234.98083 -234.98083 6.618117e-07 1.5411764e-06 -2.2463379e-06 2.6905966e-06 -234.98083 0 Loop time of 16.963 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.980236026 -234.980830794 -234.980830794 Force two-norm initial, final = 0.368525 1.98576e-08 Force max component initial, final = 0.343346 5.87494e-09 Final line search alpha, max atom move = 1 5.87494e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.375 | 15.375 | 15.375 | 0.0 | 90.64 Neigh | 0.40457 | 0.40457 | 0.40457 | 0.0 | 2.38 Comm | 0.26901 | 0.26901 | 0.26901 | 0.0 | 1.59 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0024872 | 0.0024872 | 0.0024872 | 0.0 | 0.01 Other | | 0.9111 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 428035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428035 -235.0311 -235.0311 -54.669872 72.040915 -8.5209769 -227.52955 -235.0311 0 428100 -235.03233 -235.03233 1.0755687 -5.9117148 2.0845957 7.0538252 -235.03233 0 428200 -235.03237 -235.03237 -0.31766263 -0.95623632 0.22958858 -0.22634015 -235.03237 0 428300 -235.03237 -235.03237 -0.23431897 -0.075282192 0.25248473 -0.88015946 -235.03237 0 428400 -235.03237 -235.03237 0.14129539 0.25243658 0.089688224 0.081761357 -235.03237 0 428500 -235.03237 -235.03237 -0.19840127 0.02427306 -0.39735087 -0.222126 -235.03237 0 428600 -235.03237 -235.03237 0.050083982 0.065817373 0.073107299 0.011327273 -235.03237 0 428700 -235.03237 -235.03237 0.00041562425 -0.008358684 0.0079499785 0.0016555783 -235.03237 0 428751 -235.03237 -235.03237 -0.0056628297 -0.0054159903 -0.0057151367 -0.005857362 -235.03237 0 Loop time of 14.4363 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 = -235.031101586 -235.032372565 -235.032372565 Force two-norm initial, final = 0.533137 2.1461e-05 Force max component initial, final = 0.496738 1.27882e-05 Final line search alpha, max atom move = 1 1.27882e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.53 | 12.53 | 12.53 | 0.0 | 86.79 Neigh | 0.63523 | 0.63523 | 0.63523 | 0.0 | 4.40 Comm | 0.37837 | 0.37837 | 0.37837 | 0.0 | 2.62 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.01 Other | | 0.8907 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 428751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428751 -235.09769 -235.09769 -71.074615 91.072608 -10.035371 -294.26108 -235.09769 0 428800 -235.09967 -235.09967 5.6468093 -0.76043752 13.922286 3.7785793 -235.09967 0 428900 -235.09981 -235.09981 -1.0915883 -1.8675021 2.6980399 -4.1053026 -235.09981 0 429000 -235.09983 -235.09983 -1.4125204 -3.9711202 -0.66878654 0.40234552 -235.09983 0 429100 -235.09983 -235.09983 -0.34628484 -2.255571 -0.73824684 1.9549633 -235.09983 0 429200 -235.09983 -235.09983 -0.35512975 -0.5022431 -0.10505009 -0.45809606 -235.09983 0 429300 -235.09983 -235.09983 -0.083285964 0.026356361 0.15703587 -0.43325012 -235.09983 0 429400 -235.09983 -235.09983 0.020034628 0.061601896 -0.10146192 0.099963909 -235.09983 0 429500 -235.09983 -235.09983 -0.0045557742 0.067327536 0.0062677446 -0.087262603 -235.09983 0 429600 -235.09983 -235.09983 0.001137717 -0.0014727388 0.014955244 -0.010069354 -235.09983 0 429700 -235.09983 -235.09983 8.9347344e-05 -0.00011155035 0.00028505515 9.4537237e-05 -235.09983 0 429800 -235.09983 -235.09983 2.3030232e-06 -1.0837751e-05 2.2327526e-06 1.5514068e-05 -235.09983 0 429900 -235.09983 -235.09983 7.7489506e-09 1.6721945e-08 2.2251085e-09 4.2997982e-09 -235.09983 0 429947 -235.09983 -235.09983 -1.8855797e-08 -2.5703559e-08 -2.3540296e-09 -2.8509801e-08 -235.09983 0 Loop time of 24.2875 on 1 procs for 1196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.097692224 -235.099830856 -235.099830856 Force two-norm initial, final = 0.687955 9.11293e-11 Force max component initial, final = 0.642308 6.22341e-11 Final line search alpha, max atom move = 1 6.22341e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.431 | 21.431 | 21.431 | 0.0 | 88.24 Neigh | 1.1215 | 1.1215 | 1.1215 | 0.0 | 4.62 Comm | 0.48945 | 0.48945 | 0.48945 | 0.0 | 2.02 Output | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.00 Modify | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 0.01 Other | | 1.241 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 170 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 : 429947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429947 -235.17866 -235.17866 -84.436283 107.73385 -10.89219 -350.15051 -235.17866 0 430000 -235.18161 -235.18161 -2.0545655 -0.77895433 -2.7487023 -2.6360399 -235.18161 0 430100 -235.18176 -235.18176 -0.12076993 -2.4821126 -1.5477874 3.6675902 -235.18176 0 430200 -235.18176 -235.18176 -0.37866489 0.92227226 -1.2805684 -0.77769857 -235.18176 0 430300 -235.18176 -235.18176 -0.42196941 -0.0069286793 -2.4078231 1.1488435 -235.18176 0 430400 -235.18176 -235.18176 -0.0008282382 -0.099837428 0.06657579 0.030776923 -235.18176 0 430500 -235.18176 -235.18176 -0.011947892 0.022273455 -0.058488858 0.0003717269 -235.18176 0 430600 -235.18176 -235.18176 0.013166567 -0.00032200379 0.049484399 -0.0096626942 -235.18176 0 430700 -235.18176 -235.18176 0.0017368171 0.0064563766 0.0036689289 -0.0049148542 -235.18176 0 430715 -235.18176 -235.18176 -0.0002679493 -0.0026700367 -0.0015400886 0.0034062774 -235.18176 0 Loop time of 15.4066 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.178659667 -235.18176123 -235.18176123 Force two-norm initial, final = 0.818301 1.22073e-05 Force max component initial, final = 0.764124 7.43398e-06 Final line search alpha, max atom move = 1 7.43398e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.445 | 13.445 | 13.445 | 0.0 | 87.27 Neigh | 0.57197 | 0.57197 | 0.57197 | 0.0 | 3.71 Comm | 0.39802 | 0.39802 | 0.39802 | 0.0 | 2.58 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 0.01 Other | | 0.989 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 430715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430715 -235.27192 -235.27192 -95.971948 118.34836 -10.076929 -396.18728 -235.27192 0 430800 -235.27592 -235.27592 -19.761799 -14.820325 -18.959475 -25.505597 -235.27592 0 430900 -235.27597 -235.27597 -0.55125209 0.23477351 -2.6636706 0.77514083 -235.27597 0 431000 -235.27597 -235.27597 -0.083144019 0.082998156 -0.098709209 -0.23372101 -235.27597 0 431100 -235.27597 -235.27597 0.0021621111 -0.078051453 -0.071270022 0.15580781 -235.27597 0 431200 -235.27597 -235.27597 0.05382499 0.087625857 0.21143469 -0.13758557 -235.27597 0 431300 -235.27597 -235.27597 -0.011368469 -0.013851284 -0.012963765 -0.0072903564 -235.27597 0 431400 -235.27597 -235.27597 0.0050369437 0.00077578708 0.0083557852 0.005979259 -235.27597 0 431500 -235.27597 -235.27597 -5.8286132e-05 -6.8300989e-05 -7.4017693e-05 -3.2539714e-05 -235.27597 0 431600 -235.27597 -235.27597 -1.1117756e-08 -4.7539304e-08 4.818112e-08 -3.3995083e-08 -235.27597 0 431662 -235.27597 -235.27597 4.77707e-09 4.8628627e-09 4.7992809e-09 4.6690665e-09 -235.27597 0 Loop time of 19.0301 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 = -235.271923418 -235.27597336 -235.27597336 Force two-norm initial, final = 0.923567 2.36909e-11 Force max component initial, final = 0.864352 1.0604e-11 Final line search alpha, max atom move = 1 1.0604e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.831 | 16.831 | 16.831 | 0.0 | 88.45 Neigh | 0.85814 | 0.85814 | 0.85814 | 0.0 | 4.51 Comm | 0.38203 | 0.38203 | 0.38203 | 0.0 | 2.01 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0024366 | 0.0024366 | 0.0024366 | 0.0 | 0.01 Other | | 0.9558 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431662 -235.37439 -235.37439 -103.02679 123.52311 -7.3739572 -425.22952 -235.37439 0 431700 -235.3788 -235.3788 -23.009062 -19.112403 -21.589617 -28.325166 -235.3788 0 431800 -235.37918 -235.37918 -0.33535394 -0.55721875 -1.6197928 1.1709497 -235.37918 0 431900 -235.37918 -235.37918 0.0022084572 0.14346794 -0.19635128 0.059508711 -235.37918 0 432000 -235.37918 -235.37918 -0.14543598 0.48015878 -0.51754062 -0.3989261 -235.37918 0 432100 -235.37918 -235.37918 -0.20239136 -0.21987882 -0.28446388 -0.10283138 -235.37918 0 432200 -235.37918 -235.37918 0.0038504838 -0.0043894821 0.0077601334 0.0081808002 -235.37918 0 432300 -235.37918 -235.37918 0.00029296143 0.00038158409 0.00020627443 0.00029102578 -235.37918 0 432400 -235.37918 -235.37918 -1.5941049e-06 1.4935311e-05 -1.9306739e-05 -4.1088739e-07 -235.37918 0 432464 -235.37918 -235.37918 1.8678065e-08 7.4426342e-09 2.1611716e-08 2.6979844e-08 -235.37918 0 Loop time of 16.1373 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 = -235.374390519 -235.379180663 -235.379180663 Force two-norm initial, final = 0.989209 7.77069e-11 Force max component initial, final = 0.927428 5.88503e-11 Final line search alpha, max atom move = 1 5.88503e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.266 | 14.266 | 14.266 | 0.0 | 88.40 Neigh | 0.67616 | 0.67616 | 0.67616 | 0.0 | 4.19 Comm | 0.38532 | 0.38532 | 0.38532 | 0.0 | 2.39 Output | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.10 Modify | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 0.01 Other | | 0.7914 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 432464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432464 -235.48156 -235.48156 -106.08426 119.81152 -2.4122701 -435.65204 -235.48156 0 432500 -235.48636 -235.48636 -27.081428 -29.149398 -12.926231 -39.168655 -235.48636 0 432600 -235.48669 -235.48669 0.046600564 -1.0771017 0.083199251 1.1337041 -235.48669 0 432700 -235.4867 -235.4867 0.075503219 -0.23257664 0.13790566 0.32118064 -235.4867 0 432800 -235.4867 -235.4867 -0.46540326 -0.65855645 -0.53216424 -0.2054891 -235.4867 0 432900 -235.4867 -235.4867 0.076079008 0.16202768 -0.15398441 0.22019375 -235.4867 0 433000 -235.4867 -235.4867 0.030832078 -0.074079627 0.17661443 -0.010038568 -235.4867 0 433100 -235.4867 -235.4867 -0.0029531536 0.059984639 -0.048654055 -0.020190045 -235.4867 0 433200 -235.4867 -235.4867 0.00064669189 0.001553146 0.0016359291 -0.0012489994 -235.4867 0 433300 -235.4867 -235.4867 -4.2841151e-06 -4.9943805e-06 -9.9030349e-08 -7.7589344e-06 -235.4867 0 433400 -235.4867 -235.4867 -1.6489367e-07 -1.4250898e-07 -1.6337387e-07 -1.8879816e-07 -235.4867 0 433500 -235.4867 -235.4867 2.4636363e-09 -7.2745416e-09 1.0237605e-08 4.4278455e-09 -235.4867 0 433557 -235.4867 -235.4867 -3.3938394e-10 4.9423531e-11 6.6682542e-10 -1.7344008e-09 -235.4867 0 Loop time of 22.358 on 1 procs for 1093 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 = -235.481560621 -235.486700162 -235.486700162 Force two-norm initial, final = 1.00956 5.51058e-12 Force max component initial, final = 0.949852 3.78205e-12 Final line search alpha, max atom move = 1 3.78205e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.793 | 19.793 | 19.793 | 0.0 | 88.53 Neigh | 0.70018 | 0.70018 | 0.70018 | 0.0 | 3.13 Comm | 0.54083 | 0.54083 | 0.54083 | 0.0 | 2.42 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.00 Modify | 0.0033219 | 0.0033219 | 0.0033219 | 0.0 | 0.01 Other | | 1.32 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 110 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 : 433557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433557 -235.5874 -235.5874 -103.24894 106.30455 4.8081608 -420.85953 -235.5874 0 433600 -235.59186 -235.59186 20.302331 38.614943 3.0192288 19.272821 -235.59186 0 433700 -235.59227 -235.59227 12.253669 12.048505 6.8972373 17.815265 -235.59227 0 433800 -235.59232 -235.59232 -0.52765011 2.5817599 -4.0281751 -0.13653515 -235.59232 0 433900 -235.59232 -235.59232 0.014689376 -0.011288355 0.050640992 0.00471549 -235.59232 0 434000 -235.59232 -235.59232 -0.0096284575 -0.0049180655 -0.027447397 0.0034800899 -235.59232 0 434100 -235.59232 -235.59232 -1.5845734e-05 0.00012717499 -0.00016358691 -1.1125281e-05 -235.59232 0 434179 -235.59232 -235.59232 -1.7158924e-07 -1.6955603e-07 -3.8379822e-07 3.8586539e-08 -235.59232 0 Loop time of 13.7628 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 = -235.587404209 -235.592319082 -235.592319082 Force two-norm initial, final = 0.970467 2.75222e-09 Force max component initial, final = 0.917304 8.36329e-10 Final line search alpha, max atom move = 1 8.36329e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.539 | 11.539 | 11.539 | 0.0 | 83.84 Neigh | 1.233 | 1.233 | 1.233 | 0.0 | 8.96 Comm | 0.29796 | 0.29796 | 0.29796 | 0.0 | 2.16 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.01 Other | | 0.6907 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 189 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434179 -235.68441 -235.68441 -93.654052 82.012759 16.112846 -379.08776 -235.68441 0 434200 -235.68802 -235.68802 -7.7680493 4.2824224 -1.0132404 -26.57333 -235.68802 0 434300 -235.68845 -235.68845 -0.60517078 -2.37871 0.66105232 -0.097854638 -235.68845 0 434400 -235.68846 -235.68846 -0.25612192 0.74849564 -1.9603197 0.44345827 -235.68846 0 434500 -235.68846 -235.68846 -0.14088783 -0.76374405 0.64681329 -0.30573274 -235.68846 0 434600 -235.68846 -235.68846 0.61220929 0.72139445 0.72158524 0.39364817 -235.68846 0 434700 -235.68846 -235.68846 0.050717502 0.037357463 0.018981159 0.095813884 -235.68846 0 434800 -235.68846 -235.68846 0.0013228795 0.00071811959 0.001155177 0.0020953418 -235.68846 0 434900 -235.68846 -235.68846 1.243411e-05 2.4350997e-05 3.4828531e-06 9.4684803e-06 -235.68846 0 435000 -235.68846 -235.68846 5.7677387e-09 2.5741938e-08 8.1244411e-09 -1.6563163e-08 -235.68846 0 435054 -235.68846 -235.68846 7.3320179e-10 1.215503e-09 -6.6253836e-10 1.6466407e-09 -235.68846 0 Loop time of 17.9603 on 1 procs for 875 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 = -235.684406814 -235.688461197 -235.688461197 Force two-norm initial, final = 0.868304 7.13118e-12 Force max component initial, final = 0.826007 3.58849e-12 Final line search alpha, max atom move = 1 3.58849e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.958 | 15.958 | 15.958 | 0.0 | 88.85 Neigh | 0.68911 | 0.68911 | 0.68911 | 0.0 | 3.84 Comm | 0.35765 | 0.35765 | 0.35765 | 0.0 | 1.99 Output | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.09 Modify | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.10 Other | | 0.9199 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 435054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435054 -235.76422 -235.76422 -76.155755 47.496588 30.567933 -306.53179 -235.76422 0 435100 -235.76677 -235.76677 8.9659616 -3.5641058 19.188226 11.273765 -235.76677 0 435200 -235.76692 -235.76692 -1.8661273 -2.3849785 -1.1468137 -2.0665897 -235.76692 0 435300 -235.76692 -235.76692 -0.41255634 -0.11755191 -1.049283 -0.070834109 -235.76692 0 435400 -235.76692 -235.76692 1.0059893 0.81902285 1.5310621 0.66788293 -235.76692 0 435500 -235.76692 -235.76692 -0.022277265 7.8423415e-05 -0.08691043 0.020000212 -235.76692 0 435600 -235.76692 -235.76692 -0.035116142 -0.057281564 0.031827275 -0.079894137 -235.76692 0 435700 -235.76692 -235.76692 -0.020271617 -0.056886156 -0.051249475 0.04732078 -235.76692 0 435800 -235.76692 -235.76692 0.0084160476 0.0093748899 0.021172405 -0.0052991518 -235.76692 0 435837 -235.76692 -235.76692 -0.0092471714 -0.019008193 -0.021207246 0.012473924 -235.76692 0 Loop time of 15.8759 on 1 procs for 783 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.764216813 -235.766919796 -235.766919796 Force two-norm initial, final = 0.697738 8.62536e-05 Force max component initial, final = 0.667736 4.61874e-05 Final line search alpha, max atom move = 1 4.61874e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.986 | 13.986 | 13.986 | 0.0 | 88.10 Neigh | 0.68161 | 0.68161 | 0.68161 | 0.0 | 4.29 Comm | 0.30983 | 0.30983 | 0.30983 | 0.0 | 1.95 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.12 Other | | 0.8792 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 435837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435837 -235.81907 -235.81907 -51.959171 4.403398 47.047466 -207.32838 -235.81907 0 435900 -235.82029 -235.82029 -0.66428157 0.027853361 -0.79869294 -1.2220051 -235.82029 0 436000 -235.82034 -235.82034 -0.061674907 -0.38078763 -1.5596798 1.7554427 -235.82034 0 436100 -235.82034 -235.82034 0.19569212 -0.50188302 0.55865142 0.53030798 -235.82034 0 436200 -235.82034 -235.82034 0.041712869 0.22454925 -0.26917444 0.16976381 -235.82034 0 436300 -235.82034 -235.82034 0.023359111 -0.11884198 0.06978451 0.1191348 -235.82034 0 436400 -235.82034 -235.82034 0.05019368 0.062408386 0.063096083 0.025076571 -235.82034 0 436500 -235.82034 -235.82034 -0.02160314 -0.021044153 -0.021273678 -0.022491589 -235.82034 0 436600 -235.82034 -235.82034 -0.00017010491 0.00076011829 -0.0040889004 0.0028184674 -235.82034 0 436700 -235.82034 -235.82034 -9.389541e-07 -6.2446668e-06 5.2050932e-06 -1.7772887e-06 -235.82034 0 436800 -235.82034 -235.82034 1.3008344e-08 3.0091101e-08 -3.1826663e-10 9.2521973e-09 -235.82034 0 436849 -235.82034 -235.82034 -4.9829716e-09 3.3977581e-10 -4.3159148e-09 -1.0972776e-08 -235.82034 0 Loop time of 20.2614 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819074434 -235.820339731 -235.820339731 Force two-norm initial, final = 0.476176 3.8694e-11 Force max component initial, final = 0.451542 2.39001e-11 Final line search alpha, max atom move = 1 2.39001e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.873 | 17.873 | 17.873 | 0.0 | 88.21 Neigh | 0.60106 | 0.60106 | 0.60106 | 0.0 | 2.97 Comm | 0.46326 | 0.46326 | 0.46326 | 0.0 | 2.29 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0029297 | 0.0029297 | 0.0029297 | 0.0 | 0.01 Other | | 1.321 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 436849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436849 -235.84368 -235.84368 -24.011995 -43.430775 63.318769 -91.923978 -235.84368 0 436900 -235.84396 -235.84396 -0.068504909 1.0585883 -0.29035967 -0.97374338 -235.84396 0 437000 -235.84396 -235.84396 0.5691289 1.6678026 -0.58312782 0.62271191 -235.84396 0 437100 -235.84397 -235.84397 0.47250682 1.2676543 0.11800769 0.03185844 -235.84397 0 437200 -235.84397 -235.84397 0.10379867 0.16353546 0.075723748 0.072136783 -235.84397 0 437300 -235.84397 -235.84397 0.12006451 0.25019838 0.096307863 0.013687284 -235.84397 0 437400 -235.84397 -235.84397 0.0062450097 -0.0041248143 0.023122614 -0.00026277095 -235.84397 0 437500 -235.84397 -235.84397 -0.0012911604 -0.0012771772 -0.0028217781 0.000225474 -235.84397 0 437600 -235.84397 -235.84397 8.8981901e-07 -8.7617835e-05 -9.5800597e-05 0.00018608789 -235.84397 0 437700 -235.84397 -235.84397 -9.6114575e-09 -2.2779446e-08 -6.1249866e-09 7.0060037e-11 -235.84397 0 437736 -235.84397 -235.84397 2.2042313e-09 3.6861576e-09 -5.638268e-09 8.5648042e-09 -235.84397 0 Loop time of 17.3036 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.843684592 -235.843966681 -235.843966681 Force two-norm initial, final = 0.26591 3.31275e-11 Force max component initial, final = 0.200175 1.86516e-11 Final line search alpha, max atom move = 1 1.86516e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.675 | 15.675 | 15.675 | 0.0 | 90.59 Neigh | 0.19148 | 0.19148 | 0.19148 | 0.0 | 1.11 Comm | 0.35228 | 0.35228 | 0.35228 | 0.0 | 2.04 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.034955 | 0.034955 | 0.034955 | 0.0 | 0.20 Other | | 1.049 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 437736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437736 -235.83697 -235.83697 7.3707053 -87.635575 79.423835 30.323856 -235.83697 0 437800 -235.83705 -235.83705 -0.94615528 0.080090216 -2.637432 -0.28112404 -235.83705 0 437900 -235.83706 -235.83706 -0.31945162 -1.0705217 0.24325689 -0.13109002 -235.83706 0 438000 -235.83706 -235.83706 -0.21147333 -0.54378682 -1.0452144 0.95458126 -235.83706 0 438100 -235.83706 -235.83706 0.026045401 -0.10501058 0.01054221 0.17260458 -235.83706 0 438200 -235.83706 -235.83706 0.0038665841 0.062018066 -0.098500817 0.048082503 -235.83706 0 438300 -235.83706 -235.83706 0.011252912 0.0086756792 -0.013941507 0.039024564 -235.83706 0 438400 -235.83706 -235.83706 0.024525025 0.032411869 0.011655317 0.029507889 -235.83706 0 438500 -235.83706 -235.83706 0.00039668292 -0.0049261591 -0.00092859327 0.0070448011 -235.83706 0 438541 -235.83706 -235.83706 -1.4446244e-07 -8.8789225e-06 7.0303527e-06 1.4151825e-06 -235.83706 0 Loop time of 15.675 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836972458 -235.837056032 -235.837056032 Force two-norm initial, final = 0.266901 8.46569e-08 Force max component initial, final = 0.190824 1.93371e-08 Final line search alpha, max atom move = 1 1.93371e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.335 | 14.335 | 14.335 | 0.0 | 91.45 Neigh | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.70 Comm | 0.34148 | 0.34148 | 0.34148 | 0.0 | 2.18 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0184 | 0.0184 | 0.0184 | 0.0 | 0.12 Other | | 0.8691 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438541 -235.80247 -235.80247 34.230948 -126.41384 89.939084 139.1676 -235.80247 0 438600 -235.80305 -235.80305 -18.079516 -5.7434387 -14.933633 -33.561477 -235.80305 0 438700 -235.80307 -235.80307 -0.21576655 -0.39272419 -0.31353714 0.058961664 -235.80307 0 438800 -235.80307 -235.80307 -0.21371979 -0.17658024 -0.28413006 -0.18044908 -235.80307 0 438900 -235.80307 -235.80307 0.17460057 0.28941825 0.21301597 0.021367493 -235.80307 0 439000 -235.80307 -235.80307 -0.014748412 -0.014323654 -0.012954862 -0.016966719 -235.80307 0 439100 -235.80307 -235.80307 -0.0089553103 -0.0092348978 -0.019236468 0.0016054353 -235.80307 0 439200 -235.80307 -235.80307 -2.6215607e-05 -4.71496e-05 -4.3493486e-05 1.1996266e-05 -235.80307 0 439300 -235.80307 -235.80307 -9.9618639e-07 -2.8549316e-05 -1.5901485e-06 2.7150906e-05 -235.80307 0 439400 -235.80307 -235.80307 -1.5501987e-09 9.1189724e-10 -1.2129766e-09 -4.3495168e-09 -235.80307 0 439452 -235.80307 -235.80307 1.2976109e-10 3.6286204e-10 8.3034829e-11 -5.6613595e-11 -235.80307 0 Loop time of 18.0672 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.802469753 -235.80307467 -235.80307467 Force two-norm initial, final = 0.459977 1.60453e-12 Force max component initial, final = 0.30304 7.90396e-13 Final line search alpha, max atom move = 1 7.90396e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.194 | 16.194 | 16.194 | 0.0 | 89.63 Neigh | 0.46975 | 0.46975 | 0.46975 | 0.0 | 2.60 Comm | 0.38346 | 0.38346 | 0.38346 | 0.0 | 2.12 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.018919 | 0.018919 | 0.018919 | 0.0 | 0.10 Other | | 1.001 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 439452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439452 -235.74715 -235.74715 55.371258 -153.5757 94.982931 224.70654 -235.74715 0 439500 -235.74853 -235.74853 14.283271 -1.8485349 32.410937 12.28741 -235.74853 0 439600 -235.74858 -235.74858 -1.8935241 -4.983641 -1.7395293 1.0425979 -235.74858 0 439700 -235.74859 -235.74859 -0.094603138 -0.25707131 -0.12703659 0.10029848 -235.74859 0 439800 -235.74859 -235.74859 -0.081283073 0.17672994 -0.1952842 -0.22529496 -235.74859 0 439900 -235.74859 -235.74859 0.040875138 0.1179613 -0.0090934817 0.0137576 -235.74859 0 439952 -235.74859 -235.74859 -0.00086111688 0.0011065539 0.0042467032 -0.0079366077 -235.74859 0 Loop time of 10.1366 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.74715079 -235.748585721 -235.748585721 Force two-norm initial, final = 0.638912 3.52205e-05 Force max component initial, final = 0.489344 1.72818e-05 Final line search alpha, max atom move = 1 1.72818e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8207 | 8.8207 | 8.8207 | 0.0 | 87.02 Neigh | 0.46876 | 0.46876 | 0.46876 | 0.0 | 4.62 Comm | 0.35509 | 0.35509 | 0.35509 | 0.0 | 3.50 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.01 Other | | 0.4905 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 439952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439952 -235.69484 -235.69484 54.722945 2.9935671 -54.114797 215.29006 -235.69484 0 440000 -235.69605 -235.69605 -14.418339 -26.604419 -9.7059709 -6.9446268 -235.69605 0 440100 -235.69608 -235.69608 -0.14522402 -0.079509136 -0.18072596 -0.17543697 -235.69608 0 440200 -235.69608 -235.69608 -0.11748588 -0.090536977 -0.17158932 -0.090331351 -235.69608 0 440300 -235.69608 -235.69608 -0.072909319 0.029897099 -0.10372555 -0.1448995 -235.69608 0 440400 -235.69608 -235.69608 -0.035416387 -0.046275372 -0.043918959 -0.016054831 -235.69608 0 440500 -235.69608 -235.69608 0.00093774868 -0.0059653127 0.0096197503 -0.00084119153 -235.69608 0 440600 -235.69608 -235.69608 0.053384358 0.10794503 0.053694356 -0.0014863148 -235.69608 0 440700 -235.69608 -235.69608 0.00062614433 0.00020797049 -0.00038991995 0.0020603825 -235.69608 0 440800 -235.69608 -235.69608 2.6066644e-06 -7.0472417e-06 1.5709417e-05 -8.4218175e-07 -235.69608 0 440900 -235.69608 -235.69608 3.0840998e-06 2.9515158e-06 8.8966819e-07 5.4111154e-06 -235.69608 0 440912 -235.69608 -235.69608 5.1403434e-07 2.4737277e-07 7.0132745e-07 5.934028e-07 -235.69608 0 Loop time of 18.9969 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.694840263 -235.696079075 -235.696079075 Force two-norm initial, final = 0.496563 2.09745e-09 Force max component initial, final = 0.468904 1.52785e-09 Final line search alpha, max atom move = 1 1.52785e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.141 | 17.141 | 17.141 | 0.0 | 90.23 Neigh | 0.39723 | 0.39723 | 0.39723 | 0.0 | 2.09 Comm | 0.42781 | 0.42781 | 0.42781 | 0.0 | 2.25 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0024924 | 0.0024924 | 0.0024924 | 0.0 | 0.01 Other | | 1.028 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 440912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440912 -235.61894 -235.61894 77.421505 -160.57092 78.51617 314.31927 -235.61894 0 441000 -235.62154 -235.62154 1.0981986 -0.61662377 1.5931176 2.318102 -235.62154 0 441100 -235.62154 -235.62154 -0.43271537 -1.2251377 -0.47146844 0.39846009 -235.62154 0 441200 -235.62155 -235.62155 0.42757836 0.39216369 0.47085659 0.41971481 -235.62155 0 441300 -235.62155 -235.62155 0.16014213 0.098156466 0.27406747 0.10820245 -235.62155 0 441400 -235.62155 -235.62155 0.020250545 -0.0068845362 -0.023726672 0.091362844 -235.62155 0 441500 -235.62155 -235.62155 0.039332579 0.13234481 0.028430443 -0.042777512 -235.62155 0 441600 -235.62155 -235.62155 -0.012209525 -0.0095796706 -0.0058591256 -0.021189779 -235.62155 0 441700 -235.62155 -235.62155 0.0063853136 0.015447308 0.0012849052 0.0024237279 -235.62155 0 441800 -235.62155 -235.62155 -0.00068558651 -0.0045046534 -0.00097920768 0.0034271016 -235.62155 0 441900 -235.62155 -235.62155 -0.00040407993 0.00089232728 0.0018739865 -0.0039785536 -235.62155 0 442000 -235.62155 -235.62155 0.00017236051 0.00039229475 -4.11916e-05 0.00016597838 -235.62155 0 442100 -235.62155 -235.62155 1.177279e-08 3.7257727e-08 -2.2916292e-08 2.0976934e-08 -235.62155 0 442200 -235.62155 -235.62155 1.4965483e-08 2.9688951e-08 1.9669331e-09 1.3240565e-08 -235.62155 0 442276 -235.62155 -235.62155 1.3275617e-10 4.6048543e-10 1.7175748e-09 -1.7797917e-09 -235.62155 0 Loop time of 27.0631 on 1 procs for 1364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.618935252 -235.621549729 -235.621549729 Force two-norm initial, final = 0.804517 6.22388e-12 Force max component initial, final = 0.684687 3.87647e-12 Final line search alpha, max atom move = 1 3.87647e-12 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.508 | 24.508 | 24.508 | 0.0 | 90.56 Neigh | 0.57166 | 0.57166 | 0.57166 | 0.0 | 2.11 Comm | 0.57521 | 0.57521 | 0.57521 | 0.0 | 2.13 Output | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.00 Modify | 0.0039084 | 0.0039084 | 0.0039084 | 0.0 | 0.01 Other | | 1.403 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442276 -235.54153 -235.54153 81.727451 -160.03177 74.691279 330.52284 -235.54153 0 442300 -235.544 -235.544 -13.258369 -25.170891 -6.2210749 -8.3831398 -235.544 0 442400 -235.54433 -235.54433 -1.1949623 -2.7226561 1.2632092 -2.1254401 -235.54433 0 442500 -235.54433 -235.54433 -1.3008849 -0.29508589 -1.7129306 -1.8946382 -235.54433 0 442600 -235.54433 -235.54433 0.0053445162 0.091074151 0.17665115 -0.25169176 -235.54433 0 442700 -235.54433 -235.54433 0.0301799 0.050303469 0.07463637 -0.034400141 -235.54433 0 442800 -235.54433 -235.54433 -0.033373095 -0.049183078 0.0125781 -0.063514308 -235.54433 0 442900 -235.54433 -235.54433 0.039128087 -0.019754281 0.048504428 0.088634113 -235.54433 0 443000 -235.54433 -235.54433 0.035536525 -0.018939809 0.015365906 0.11018348 -235.54433 0 443100 -235.54433 -235.54433 1.8610553e-05 -0.0004388824 0.00038284496 0.00011186909 -235.54433 0 443200 -235.54433 -235.54433 -6.624436e-05 -0.00019591081 0.00014111812 -0.00014394039 -235.54433 0 443300 -235.54433 -235.54433 9.7979993e-07 1.8634685e-06 2.9394821e-06 -1.8635508e-06 -235.54433 0 443400 -235.54433 -235.54433 -7.7116829e-09 2.5728373e-08 1.0001242e-07 -1.4887584e-07 -235.54433 0 443453 -235.54433 -235.54433 2.142968e-09 3.0289631e-09 8.1181018e-11 3.3187599e-09 -235.54433 0 Loop time of 23.4505 on 1 procs for 1177 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.541526394 -235.544331534 -235.544331534 Force two-norm initial, final = 0.834092 1.47504e-11 Force max component initial, final = 0.720131 7.22993e-12 Final line search alpha, max atom move = 1 7.22993e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.094 | 21.094 | 21.094 | 0.0 | 89.95 Neigh | 0.66025 | 0.66025 | 0.66025 | 0.0 | 2.82 Comm | 0.41465 | 0.41465 | 0.41465 | 0.0 | 1.77 Output | 0.0169 | 0.0169 | 0.0169 | 0.0 | 0.07 Modify | 0.035863 | 0.035863 | 0.035863 | 0.0 | 0.15 Other | | 1.228 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443453 -235.46811 -235.46811 77.932221 -149.44794 66.314012 316.93059 -235.46811 0 443500 -235.47056 -235.47056 -3.3987964 -4.484264 -1.8048559 -3.9072692 -235.47056 0 443600 -235.47065 -235.47065 3.2794977 -0.65267171 4.7552675 5.7358974 -235.47065 0 443700 -235.47065 -235.47065 0.99152342 1.1971877 0.15778536 1.6195972 -235.47065 0 443800 -235.47065 -235.47065 0.13375923 -0.039583043 -0.42521791 0.86607864 -235.47065 0 443900 -235.47065 -235.47065 0.22897754 0.25223437 0.20293913 0.23175912 -235.47065 0 444000 -235.47065 -235.47065 -0.01479902 -0.11737583 -0.11647977 0.18945853 -235.47065 0 444100 -235.47065 -235.47065 0.0039245544 -0.0055099967 -0.0036642085 0.020947868 -235.47065 0 444200 -235.47065 -235.47065 0.025823389 -0.032522904 0.019623107 0.090369964 -235.47065 0 444300 -235.47065 -235.47065 -0.0030417451 -0.0066226632 -0.0027989369 0.00029636479 -235.47065 0 444400 -235.47065 -235.47065 -5.3912127e-05 -0.00030338598 0.00041657723 -0.00027492763 -235.47065 0 444500 -235.47065 -235.47065 0.0005270646 0.00088458726 0.00041511694 0.00028148959 -235.47065 0 444600 -235.47065 -235.47065 1.2794577e-08 2.3315601e-08 -4.1610972e-08 5.6679101e-08 -235.47065 0 444700 -235.47065 -235.47065 4.1895213e-09 4.8250361e-09 1.0942619e-08 -3.199091e-09 -235.47065 0 444772 -235.47065 -235.47065 6.0423949e-10 1.6029848e-09 3.2457011e-10 -1.1483647e-10 -235.47065 0 Loop time of 26.3826 on 1 procs for 1319 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4681061 -235.470651836 -235.470651836 Force two-norm initial, final = 0.794042 5.22924e-12 Force max component initial, final = 0.690668 3.49481e-12 Final line search alpha, max atom move = 1 3.49481e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.886 | 23.886 | 23.886 | 0.0 | 90.54 Neigh | 0.56421 | 0.56421 | 0.56421 | 0.0 | 2.14 Comm | 0.47994 | 0.47994 | 0.47994 | 0.0 | 1.82 Output | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.00 Modify | 0.036709 | 0.036709 | 0.036709 | 0.0 | 0.14 Other | | 1.416 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 444772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444772 -235.40328 -235.40328 69.192129 -130.46631 56.102759 281.93994 -235.40328 0 444800 -235.40507 -235.40507 -30.045236 -44.46661 -55.413861 9.7447626 -235.40507 0 444900 -235.40528 -235.40528 2.4872271 4.0752918 -1.4485035 4.8348931 -235.40528 0 445000 -235.40529 -235.40529 -0.54738529 0.81092162 -1.2130567 -1.2400207 -235.40529 0 445100 -235.40529 -235.40529 0.2515872 0.1036643 0.38662775 0.26446956 -235.40529 0 445200 -235.40529 -235.40529 -0.026173527 -0.081869454 0.096151135 -0.092802261 -235.40529 0 445300 -235.40529 -235.40529 0.055516617 0.06953323 0.056928589 0.040088032 -235.40529 0 445400 -235.40529 -235.40529 0.0041407959 -0.013536797 -0.0072494041 0.033208589 -235.40529 0 445500 -235.40529 -235.40529 0.040848261 0.041107954 -0.011902727 0.093339557 -235.40529 0 445600 -235.40529 -235.40529 -0.011893504 -0.010501537 -0.018208297 -0.0069706768 -235.40529 0 445700 -235.40529 -235.40529 0.00083755511 0.00037757141 0.0012486931 0.00088640081 -235.40529 0 445800 -235.40529 -235.40529 6.6143453e-06 1.0300952e-05 3.7083818e-05 -2.7541735e-05 -235.40529 0 445900 -235.40529 -235.40529 -6.0212167e-09 3.9696868e-07 -6.1057419e-07 1.9554186e-07 -235.40529 0 446000 -235.40529 -235.40529 -1.1673122e-08 -2.8078066e-08 -9.3402391e-09 2.398939e-09 -235.40529 0 446033 -235.40529 -235.40529 -1.3162502e-10 -1.8921666e-10 -1.0539477e-09 8.4828927e-10 -235.40529 0 Loop time of 25.0657 on 1 procs for 1261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.403284451 -235.405285378 -235.405285378 Force two-norm initial, final = 0.703112 4.97655e-12 Force max component initial, final = 0.614547 2.29753e-12 Final line search alpha, max atom move = 1 2.29753e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.746 | 22.746 | 22.746 | 0.0 | 90.75 Neigh | 0.48032 | 0.48032 | 0.48032 | 0.0 | 1.92 Comm | 0.45269 | 0.45269 | 0.45269 | 0.0 | 1.81 Output | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.00 Modify | 0.036567 | 0.036567 | 0.036567 | 0.0 | 0.15 Other | | 1.349 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43070 ave 43070 max 43070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43070 Ave neighs/atom = 371.293 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446033 -235.35029 -235.35029 56.457272 -105.71831 44.069514 231.02061 -235.35029 0 446100 -235.35161 -235.35161 -0.67638396 2.1909868 -0.66950533 -3.5506334 -235.35161 0 446200 -235.35164 -235.35164 -0.27143483 0.088337807 -0.41185325 -0.49078904 -235.35164 0 446300 -235.35164 -235.35164 -0.30197309 -0.5490199 -0.0024495258 -0.35444985 -235.35164 0 446400 -235.35164 -235.35164 0.094468534 0.38238365 -0.43510517 0.33612712 -235.35164 0 446500 -235.35164 -235.35164 -0.032364165 -0.17599016 0.098119534 -0.01922187 -235.35164 0 446600 -235.35164 -235.35164 -0.047700728 -0.0072516217 -0.096444394 -0.039406169 -235.35164 0 446700 -235.35164 -235.35164 -0.0075614044 -0.0041633737 0.016379414 -0.034900253 -235.35164 0 446800 -235.35164 -235.35164 0.0052125704 -0.02055773 0.022015991 0.01417945 -235.35164 0 446900 -235.35164 -235.35164 0.0071265573 0.011013922 -0.0024243479 0.012790098 -235.35164 0 447000 -235.35164 -235.35164 0.001042536 -0.0053078516 -0.0066776741 0.015113134 -235.35164 0 447100 -235.35164 -235.35164 0.00010413042 0.0079126795 0.0015016887 -0.009101977 -235.35164 0 447121 -235.35164 -235.35164 0.002216345 0.0021492377 0.0022654629 0.0022343345 -235.35164 0 Loop time of 21.4864 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 = -235.350292865 -235.3516391 -235.3516391 Force two-norm initial, final = 0.574495 1.06451e-05 Force max component initial, final = 0.503657 4.93945e-06 Final line search alpha, max atom move = 1 4.93945e-06 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.379 | 19.379 | 19.379 | 0.0 | 90.19 Neigh | 0.40166 | 0.40166 | 0.40166 | 0.0 | 1.87 Comm | 0.55091 | 0.55091 | 0.55091 | 0.0 | 2.56 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.01955 | 0.01955 | 0.01955 | 0.0 | 0.09 Other | | 1.134 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43090 ave 43090 max 43090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43090 Ave neighs/atom = 371.466 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 : 447121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447121 -235.31129 -235.31129 41.371787 -78.570196 32.02095 170.66461 -235.31129 0 447200 -235.31201 -235.31201 -2.2036756 -1.7068729 -4.4026855 -0.50146833 -235.31201 0 447300 -235.31203 -235.31203 0.59255516 -0.39977981 3.1098386 -0.93239335 -235.31203 0 447400 -235.31203 -235.31203 0.24845576 0.016770015 -0.019802805 0.74840007 -235.31203 0 447500 -235.31203 -235.31203 0.26436518 0.016337129 -0.21966953 0.99642793 -235.31203 0 447600 -235.31203 -235.31203 -0.30662751 -0.2076863 -0.30132999 -0.41086625 -235.31203 0 447700 -235.31203 -235.31203 0.03811017 0.051942491 0.066048864 -0.0036608431 -235.31203 0 447800 -235.31203 -235.31203 0.097384557 0.11895419 0.12163715 0.051562327 -235.31203 0 447900 -235.31203 -235.31203 -6.8911274e-05 -0.00045904152 0.00037959047 -0.00012728277 -235.31203 0 448000 -235.31203 -235.31203 -1.2080901e-05 -2.2410665e-05 -2.3726681e-06 -1.1459371e-05 -235.31203 0 448100 -235.31203 -235.31203 8.3149959e-09 4.6416521e-09 9.0359928e-09 1.1267343e-08 -235.31203 0 448200 -235.31203 -235.31203 1.2845151e-09 -8.4336714e-10 5.0802808e-09 -3.8336834e-10 -235.31203 0 448262 -235.31203 -235.31203 -1.317754e-09 -9.4061026e-10 -1.0367686e-09 -1.975883e-09 -235.31203 0 Loop time of 22.6913 on 1 procs for 1141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311290442 -235.312026824 -235.312026824 Force two-norm initial, final = 0.424682 7.26931e-12 Force max component initial, final = 0.372138 4.30826e-12 Final line search alpha, max atom move = 1 4.30826e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.536 | 20.536 | 20.536 | 0.0 | 90.50 Neigh | 0.49484 | 0.49484 | 0.49484 | 0.0 | 2.18 Comm | 0.45553 | 0.45553 | 0.45553 | 0.0 | 2.01 Output | 0.016922 | 0.016922 | 0.016922 | 0.0 | 0.07 Modify | 0.003494 | 0.003494 | 0.003494 | 0.0 | 0.02 Other | | 1.184 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 448262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448262 -235.2876 -235.2876 25.311319 -47.336029 18.956514 104.31347 -235.2876 0 448300 -235.28787 -235.28787 5.3906882 8.9923284 6.1792689 1.0004671 -235.28787 0 448400 -235.28788 -235.28788 -0.083865603 -0.37092991 0.6457202 -0.5263871 -235.28788 0 448500 -235.28788 -235.28788 -0.53143496 0.12632502 -0.46325038 -1.2573795 -235.28788 0 448600 -235.28788 -235.28788 5.3437961e-05 0.34967863 -0.15099642 -0.19852189 -235.28788 0 448700 -235.28788 -235.28788 0.026421848 0.074600548 0.025279039 -0.020614042 -235.28788 0 448800 -235.28788 -235.28788 0.0044431823 0.0022375757 -0.0010432122 0.012135183 -235.28788 0 448900 -235.28788 -235.28788 -0.00015327022 -0.0012266147 -0.00060976908 0.0013765731 -235.28788 0 449000 -235.28788 -235.28788 8.6630287e-05 0.00073039989 -0.00042182246 -4.8686569e-05 -235.28788 0 449100 -235.28788 -235.28788 1.6097882e-07 2.337299e-07 1.5841553e-07 9.0791027e-08 -235.28788 0 449180 -235.28788 -235.28788 3.8355913e-08 4.5598763e-08 2.0323628e-08 4.9145347e-08 -235.28788 0 Loop time of 18.0423 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.287603052 -235.287882844 -235.287882844 Force two-norm initial, final = 0.258824 1.65429e-10 Force max component initial, final = 0.227485 1.07173e-10 Final line search alpha, max atom move = 1 1.07173e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 91.30 Neigh | 0.21954 | 0.21954 | 0.21954 | 0.0 | 1.22 Comm | 0.37297 | 0.37297 | 0.37297 | 0.0 | 2.07 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.023166 | 0.023166 | 0.023166 | 0.0 | 0.13 Other | | 0.9543 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 449180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449180 -235.27996 -235.27996 7.0143372 -16.150017 5.580188 31.61284 -235.27996 0 449200 -235.27999 -235.27999 -4.1262967 -4.7653077 -0.97460059 -6.6389819 -235.27999 0 449300 -235.28 -235.28 0.042763368 -0.14724499 0.2219068 0.053628293 -235.28 0 449400 -235.28 -235.28 -0.53851155 -0.81770803 0.027779441 -0.82560605 -235.28 0 449500 -235.28 -235.28 0.012739864 0.047551669 0.023355981 -0.032688058 -235.28 0 449600 -235.28 -235.28 -0.009099001 -0.02350715 -0.0030591694 -0.00073068402 -235.28 0 449700 -235.28 -235.28 -0.0058099393 0.00092348837 -0.0072938355 -0.011059471 -235.28 0 449789 -235.28 -235.28 0.00060032456 -0.007700733 0.023404396 -0.013902689 -235.28 0 Loop time of 11.811 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279959363 -235.27999623 -235.27999623 Force two-norm initial, final = 0.0808269 6.31772e-05 Force max component initial, final = 0.0689461 5.10445e-05 Final line search alpha, max atom move = 1 5.10445e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 92.10 Neigh | 0.063634 | 0.063634 | 0.063634 | 0.0 | 0.54 Comm | 0.21471 | 0.21471 | 0.21471 | 0.0 | 1.82 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0017135 | 0.0017135 | 0.0017135 | 0.0 | 0.01 Other | | 0.6521 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449789 -235.28857 -235.28857 -8.3950662 16.862544 -6.5772962 -35.470447 -235.28857 0 449800 -235.28861 -235.28861 2.9962265 -0.11582346 -5.0961289 14.200632 -235.28861 0 449900 -235.28861 -235.28861 0.51231722 0.74171889 0.29483082 0.50040194 -235.28861 0 450000 -235.28861 -235.28861 -0.03635259 0.037888971 0.17835836 -0.3253051 -235.28861 0 450100 -235.28861 -235.28861 -0.16967431 -0.24356678 -0.28333837 0.017882227 -235.28861 0 450200 -235.28861 -235.28861 0.16072048 -0.1190623 0.65676294 -0.055539213 -235.28861 0 450300 -235.28861 -235.28861 0.027845253 0.0042871479 0.043108234 0.036140378 -235.28861 0 450400 -235.28861 -235.28861 -0.00024908007 -0.0002495618 0.0005880638 -0.0010857422 -235.28861 0 450473 -235.28861 -235.28861 -0.00019526535 -0.00020198978 -0.00022297504 -0.00016083125 -235.28861 0 Loop time of 13.4179 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.288572146 -235.288614697 -235.288614697 Force two-norm initial, final = 0.089318 9.56219e-07 Force max component initial, final = 0.077361 4.86301e-07 Final line search alpha, max atom move = 1 4.86301e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.259 | 12.259 | 12.259 | 0.0 | 91.36 Neigh | 0.17376 | 0.17376 | 0.17376 | 0.0 | 1.30 Comm | 0.23504 | 0.23504 | 0.23504 | 0.0 | 1.75 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.26 Other | | 0.7155 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 450473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450473 -235.31316 -235.31316 -25.981753 47.171609 -19.439476 -105.67739 -235.31316 0 450500 -235.31342 -235.31342 0.52911233 2.780096 -7.1905413 5.9977823 -235.31342 0 450600 -235.31345 -235.31345 0.42745844 -1.4231897 -0.31574388 3.0213089 -235.31345 0 450700 -235.31345 -235.31345 0.34780022 0.6785813 -0.038019538 0.40283891 -235.31345 0 450800 -235.31345 -235.31345 0.11260352 0.23294109 0.14236872 -0.037499252 -235.31345 0 450900 -235.31345 -235.31345 -0.031458613 -0.038534593 -0.071471209 0.015629963 -235.31345 0 451000 -235.31345 -235.31345 0.0072099149 -0.0075021964 -0.0012320808 0.030364022 -235.31345 0 451100 -235.31345 -235.31345 0.018874807 0.011712419 0.02147462 0.023437383 -235.31345 0 451200 -235.31345 -235.31345 -0.0012244219 -0.00098652905 0.00055181807 -0.0032385546 -235.31345 0 451276 -235.31345 -235.31345 -0.00037506014 -0.0003882928 -0.0003527025 -0.00038418512 -235.31345 0 Loop time of 15.941 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313159179 -235.3134505 -235.3134505 Force two-norm initial, final = 0.261521 1.42221e-06 Force max component initial, final = 0.230476 8.46729e-07 Final line search alpha, max atom move = 1 8.46729e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.443 | 14.443 | 14.443 | 0.0 | 90.60 Neigh | 0.27415 | 0.27415 | 0.27415 | 0.0 | 1.72 Comm | 0.26731 | 0.26731 | 0.26731 | 0.0 | 1.68 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0024364 | 0.0024364 | 0.0024364 | 0.0 | 0.02 Other | | 0.9538 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 451276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451276 -235.35297 -235.35297 -41.293396 76.299165 -31.763783 -168.41557 -235.35297 0 451300 -235.35362 -235.35362 2.4443543 1.4183502 0.79703499 5.1176777 -235.35362 0 451400 -235.35371 -235.35371 -1.0418083 -1.0188212 0.042640232 -2.149244 -235.35371 0 451500 -235.35371 -235.35371 -0.59335177 -0.70621842 -0.9927849 -0.081051987 -235.35371 0 451600 -235.35371 -235.35371 -0.59800888 -0.26912902 -0.19664868 -1.3282489 -235.35371 0 451700 -235.35371 -235.35371 0.47871907 0.05202888 0.74919386 0.63493446 -235.35371 0 451800 -235.35371 -235.35371 -0.12625187 -0.14105695 -0.079827966 -0.1578707 -235.35371 0 451900 -235.35371 -235.35371 0.0039120766 0.0069028863 0.001978398 0.0028549456 -235.35371 0 452000 -235.35371 -235.35371 0.0062805069 -0.00066105574 0.011661078 0.0078414981 -235.35371 0 452100 -235.35371 -235.35371 -0.0016598519 -0.0013622975 -0.0018443432 -0.001772915 -235.35371 0 452104 -235.35371 -235.35371 -0.00017408839 0.0023072354 0.00049665848 -0.003326159 -235.35371 0 Loop time of 16.4828 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35297048 -235.353713935 -235.353713935 Force two-norm initial, final = 0.41797 9.38748e-06 Force max component initial, final = 0.367276 7.25392e-06 Final line search alpha, max atom move = 1 7.25392e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.823 | 14.823 | 14.823 | 0.0 | 89.93 Neigh | 0.43484 | 0.43484 | 0.43484 | 0.0 | 2.64 Comm | 0.31923 | 0.31923 | 0.31923 | 0.0 | 1.94 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 0.01 Other | | 0.9029 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 452104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452104 -235.40659 -235.40659 -55.414743 101.65388 -42.761361 -225.13675 -235.40659 0 452200 -235.40791 -235.40791 -0.61409507 -3.0372145 -1.5324003 2.7273296 -235.40791 0 452300 -235.40792 -235.40792 -0.093630339 -0.15518586 0.026465914 -0.15217108 -235.40792 0 452400 -235.40792 -235.40792 -0.26727563 -0.55642789 -0.20000949 -0.045389504 -235.40792 0 452500 -235.40792 -235.40792 -0.0042604919 -0.052328517 0.056501231 -0.016954189 -235.40792 0 452600 -235.40792 -235.40792 -0.068358665 -0.17565297 -0.096999725 0.067576702 -235.40792 0 452700 -235.40792 -235.40792 0.018463142 0.013887302 0.037862516 0.0036396087 -235.40792 0 452800 -235.40792 -235.40792 -0.0016278807 -0.001817774 -0.0014274697 -0.0016383983 -235.40792 0 452810 -235.40792 -235.40792 -3.3502826e-06 -4.6814474e-05 4.5622424e-05 -8.8587976e-06 -235.40792 0 Loop time of 14.362 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.406587631 -235.407921103 -235.407921103 Force two-norm initial, final = 0.558404 2.78585e-06 Force max component initial, final = 0.49091 5.69359e-07 Final line search alpha, max atom move = 0.5 2.84679e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.688 | 12.688 | 12.688 | 0.0 | 88.35 Neigh | 0.60034 | 0.60034 | 0.60034 | 0.0 | 4.18 Comm | 0.30823 | 0.30823 | 0.30823 | 0.0 | 2.15 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 0.7631 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 452810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452810 -235.47178 -235.47178 -66.511787 124.29619 -53.449493 -270.38206 -235.47178 0 452900 -235.47369 -235.47369 -6.0716412 -2.8789581 -7.2021611 -8.1338044 -235.47369 0 453000 -235.47373 -235.47373 0.20113866 1.3389048 0.34425277 -1.0797416 -235.47373 0 453100 -235.47373 -235.47373 1.3105707 2.7155027 0.046731173 1.1694783 -235.47373 0 453200 -235.47373 -235.47373 -0.023852979 0.014742403 0.12391315 -0.21021449 -235.47373 0 453300 -235.47373 -235.47373 0.063493877 0.14411438 -0.045785857 0.092153105 -235.47373 0 453400 -235.47373 -235.47373 -0.010523092 -0.081159624 0.073589864 -0.023999516 -235.47373 0 453500 -235.47373 -235.47373 0.021006386 0.051235048 -0.012201175 0.023985285 -235.47373 0 453600 -235.47373 -235.47373 -0.00021637985 -0.00068974321 0.00016209894 -0.00012149528 -235.47373 0 453690 -235.47373 -235.47373 1.6710384e-05 0.00019515645 0.00011301216 -0.00025803746 -235.47373 0 Loop time of 17.8825 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471782225 -235.473733047 -235.473733047 Force two-norm initial, final = 0.673282 7.49843e-07 Force max component initial, final = 0.589463 5.62598e-07 Final line search alpha, max atom move = 1 5.62598e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 88.06 Neigh | 0.7735 | 0.7735 | 0.7735 | 0.0 | 4.33 Comm | 0.45349 | 0.45349 | 0.45349 | 0.0 | 2.54 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.002284 | 0.002284 | 0.002284 | 0.0 | 0.01 Other | | 0.9062 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 453690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453690 -235.54524 -235.54524 -74.005738 141.18161 -62.74299 -300.45584 -235.54524 0 453700 -235.54712 -235.54712 -5.9010314 -127.37678 -2.6925303 112.36622 -235.54712 0 453800 -235.54769 -235.54769 8.3085883 20.436652 -2.5122395 7.0013524 -235.54769 0 453900 -235.5477 -235.5477 0.044207224 -0.10809505 0.04775778 0.19295894 -235.5477 0 454000 -235.5477 -235.5477 -0.11123909 -0.13693297 0.0076993322 -0.20448362 -235.5477 0 454100 -235.5477 -235.5477 -0.01106835 -0.007252547 -0.011569141 -0.01438336 -235.5477 0 454200 -235.5477 -235.5477 -4.5354182e-07 9.1974278e-06 7.7092273e-06 -1.8267281e-05 -235.5477 0 454227 -235.5477 -235.5477 1.4994007e-05 1.4023387e-05 1.8042924e-05 1.2915709e-05 -235.5477 0 Loop time of 11.1936 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.545243514 -235.547697922 -235.547697922 Force two-norm initial, final = 0.752171 5.86354e-08 Force max component initial, final = 0.654897 3.9324e-08 Final line search alpha, max atom move = 1 3.9324e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6404 | 9.6404 | 9.6404 | 0.0 | 86.12 Neigh | 0.66863 | 0.66863 | 0.66863 | 0.0 | 5.97 Comm | 0.20684 | 0.20684 | 0.20684 | 0.0 | 1.85 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.6758 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 454227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454227 -235.62231 -235.62231 -76.0064 151.18782 -69.609632 -309.59739 -235.62231 0 454300 -235.62493 -235.62493 -4.7980224 -5.0850169 -1.476222 -7.8328282 -235.62493 0 454400 -235.62498 -235.62498 -1.510776 -2.8742455 -0.87507111 -0.78301141 -235.62498 0 454500 -235.62498 -235.62498 -0.24959049 -1.0602735 0.5985055 -0.2870035 -235.62498 0 454600 -235.62498 -235.62498 0.19239229 0.21814104 0.11255788 0.24647796 -235.62498 0 454700 -235.62498 -235.62498 -0.055383485 -0.068484047 0.040299665 -0.13796607 -235.62498 0 454800 -235.62498 -235.62498 0.022686866 0.13008116 0.050267365 -0.11228793 -235.62498 0 454900 -235.62498 -235.62498 -0.046485425 -0.017030865 -0.046780182 -0.075645229 -235.62498 0 455000 -235.62498 -235.62498 0.035430487 0.2043538 -0.16617575 0.068113412 -235.62498 0 455100 -235.62498 -235.62498 -0.00095746411 -0.068824427 0.044957202 0.020994832 -235.62498 0 455200 -235.62498 -235.62498 -0.0028251873 -0.003742644 -0.00090760121 -0.0038253168 -235.62498 0 455299 -235.62498 -235.62498 -0.001634269 -0.0017962816 -0.0017274841 -0.0013790413 -235.62498 0 Loop time of 21.6997 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.622309139 -235.624981646 -235.624981646 Force two-norm initial, final = 0.782383 6.93073e-06 Force max component initial, final = 0.674677 3.91261e-06 Final line search alpha, max atom move = 1 3.91261e-06 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.28 | 19.28 | 19.28 | 0.0 | 88.85 Neigh | 0.77188 | 0.77188 | 0.77188 | 0.0 | 3.56 Comm | 0.61574 | 0.61574 | 0.61574 | 0.0 | 2.84 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0027864 | 0.0027864 | 0.0027864 | 0.0 | 0.01 Other | | 1.028 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 123 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 : 455299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455299 -235.6968 -235.6968 -72.548086 150.99028 -73.394166 -295.24037 -235.6968 0 455300 -235.69698 -235.69698 49.906304 83.19672 20.634616 45.887576 -235.69698 0 455400 -235.69927 -235.69927 -0.87183119 -1.3895121 0.060286141 -1.2862676 -235.69927 0 455500 -235.69928 -235.69928 0.7634748 1.458564 0.48065376 0.35120662 -235.69928 0 455600 -235.69928 -235.69928 1.840702 0.93421729 1.521981 3.0659075 -235.69928 0 455700 -235.69928 -235.69928 0.2031986 0.11165345 0.16006062 0.33788174 -235.69928 0 455800 -235.69928 -235.69928 0.0032667329 0.0064715135 -0.0032500871 0.0065787722 -235.69928 0 455900 -235.69928 -235.69928 0.00028385324 0.00089145321 0.00046968572 -0.00050957919 -235.69928 0 456000 -235.69928 -235.69928 0.0020742781 0.0028323516 0.0031985109 0.00019197178 -235.69928 0 456041 -235.69928 -235.69928 4.9011186e-05 -0.0017530836 -0.0021326617 0.0040327789 -235.69928 0 Loop time of 14.9559 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.696801241 -235.699281891 -235.699281891 Force two-norm initial, final = 0.755614 1.06693e-05 Force max component initial, final = 0.64325 8.78745e-06 Final line search alpha, max atom move = 1 8.78745e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.115 | 13.115 | 13.115 | 0.0 | 87.69 Neigh | 0.60514 | 0.60514 | 0.60514 | 0.0 | 4.05 Comm | 0.41526 | 0.41526 | 0.41526 | 0.0 | 2.78 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.12 Other | | 0.8018 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 456041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456041 -235.76115 -235.76115 -62.138773 139.79559 -74.147001 -252.06491 -235.76115 0 456100 -235.76296 -235.76296 -0.38306037 -2.2934644 -9.0895136 10.233797 -235.76296 0 456200 -235.76301 -235.76301 -0.00030458218 0.010424894 -0.30095367 0.28961503 -235.76301 0 456300 -235.76301 -235.76301 0.67360548 0.82587623 0.60848729 0.58645292 -235.76301 0 456400 -235.76301 -235.76301 0.038406033 0.037265737 0.073091216 0.0048611463 -235.76301 0 456500 -235.76301 -235.76301 0.029160034 0.22165487 0.037204449 -0.17137922 -235.76301 0 456600 -235.76301 -235.76301 -0.0032161849 -0.0017171487 -0.0040605 -0.0038709061 -235.76301 0 456700 -235.76301 -235.76301 -0.00022542969 3.0501384e-06 -0.00023394984 -0.00044538935 -235.76301 0 456800 -235.76301 -235.76301 -1.5334762e-07 -2.6839865e-05 -5.1467239e-06 3.1526546e-05 -235.76301 0 456900 -235.76301 -235.76301 -1.5843774e-09 -5.580211e-10 -1.9737459e-10 -3.9977364e-09 -235.76301 0 456965 -235.76301 -235.76301 2.1394924e-09 4.2844622e-09 -2.1168548e-09 4.2508698e-09 -235.76301 0 Loop time of 18.5237 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.761154536 -235.763007304 -235.763007304 Force two-norm initial, final = 0.661555 1.47121e-11 Force max component initial, final = 0.549071 9.3287e-12 Final line search alpha, max atom move = 1 9.3287e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.66 | 16.66 | 16.66 | 0.0 | 89.94 Neigh | 0.48983 | 0.48983 | 0.48983 | 0.0 | 2.64 Comm | 0.31116 | 0.31116 | 0.31116 | 0.0 | 1.68 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.035228 | 0.035228 | 0.035228 | 0.0 | 0.19 Other | | 1.027 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 456965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456965 -235.80713 -235.80713 -44.157528 116.2504 -69.937213 -178.78577 -235.80713 0 457000 -235.80802 -235.80802 -8.4817884 -9.854274 -22.937243 7.3461518 -235.80802 0 457100 -235.80809 -235.80809 -0.57358681 -4.0871705 1.9847405 0.3816696 -235.80809 0 457200 -235.8081 -235.8081 0.53696259 -0.12488722 0.57058514 1.1651899 -235.8081 0 457300 -235.8081 -235.8081 -0.0055592174 -0.028351203 -0.11363449 0.12530804 -235.8081 0 457400 -235.8081 -235.8081 0.00059573914 0.0016640601 -0.002101358 0.0022245153 -235.8081 0 457500 -235.8081 -235.8081 0.00051119194 0.00061738108 -0.00056154316 0.0014777379 -235.8081 0 457600 -235.8081 -235.8081 0.00012774154 0.00018811019 6.8567369e-05 0.00012654706 -235.8081 0 457700 -235.8081 -235.8081 5.2745823e-07 4.5239781e-07 5.8555724e-07 5.4441963e-07 -235.8081 0 457715 -235.8081 -235.8081 -1.3049871e-07 -1.0552119e-07 -9.6569016e-08 -1.8940593e-07 -235.8081 0 Loop time of 15.3119 on 1 procs for 750 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.807128315 -235.808095593 -235.808095593 Force two-norm initial, final = 0.497885 1.46594e-09 Force max component initial, final = 0.389382 4.12549e-10 Final line search alpha, max atom move = 1 4.12549e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.643 | 13.643 | 13.643 | 0.0 | 89.10 Neigh | 0.5739 | 0.5739 | 0.5739 | 0.0 | 3.75 Comm | 0.26339 | 0.26339 | 0.26339 | 0.0 | 1.72 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0022976 | 0.0022976 | 0.0022976 | 0.0 | 0.02 Other | | 0.8285 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 457715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457715 -235.82725 -235.82725 -19.054352 82.087079 -61.29916 -77.950975 -235.82725 0 457800 -235.82747 -235.82747 -0.53733876 -0.25598747 -1.6093821 0.25335333 -235.82747 0 457900 -235.82747 -235.82747 0.12368741 0.14339155 0.69017458 -0.46250391 -235.82747 0 458000 -235.82747 -235.82747 -0.056702293 0.27405655 -0.084489772 -0.35967365 -235.82747 0 458100 -235.82747 -235.82747 0.033762885 -0.02043325 0.091325804 0.030396102 -235.82747 0 458200 -235.82747 -235.82747 -0.0066683827 -0.041685108 -0.069782551 0.09146251 -235.82747 0 458300 -235.82747 -235.82747 0.0077748304 -0.00067131137 -0.023960057 0.04795586 -235.82747 0 458400 -235.82747 -235.82747 3.1706734e-06 1.3306304e-05 -1.9161226e-05 1.5366942e-05 -235.82747 0 458500 -235.82747 -235.82747 7.1882002e-09 1.4237813e-09 5.1113185e-09 1.5029501e-08 -235.82747 0 458600 -235.82747 -235.82747 9.1618855e-09 3.0017237e-09 2.3471884e-08 1.0120493e-09 -235.82747 0 458613 -235.82747 -235.82747 -1.3965282e-09 5.3882491e-09 -2.8952729e-09 -6.682561e-09 -235.82747 0 Loop time of 17.7765 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.827248844 -235.827473728 -235.827473728 Force two-norm initial, final = 0.283826 2.06771e-11 Force max component initial, final = 0.178759 1.4553e-11 Final line search alpha, max atom move = 1 1.4553e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.027 | 16.027 | 16.027 | 0.0 | 90.16 Neigh | 0.23009 | 0.23009 | 0.23009 | 0.0 | 1.29 Comm | 0.24025 | 0.24025 | 0.24025 | 0.0 | 1.35 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.018746 | 0.018746 | 0.018746 | 0.0 | 0.11 Other | | 1.26 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 458613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458613 -235.81669 -235.81669 10.985299 38.854369 -47.695303 41.796831 -235.81669 0 458700 -235.81678 -235.81678 0.61161765 -0.22946256 1.3809344 0.68338112 -235.81678 0 458800 -235.81678 -235.81678 0.39582738 0.60737638 0.0024051366 0.57770062 -235.81678 0 458900 -235.81678 -235.81678 -0.10621838 0.16677955 -0.12339525 -0.36203943 -235.81678 0 459000 -235.81678 -235.81678 -0.0039935642 0.1314642 -0.0058375422 -0.13760735 -235.81678 0 459100 -235.81678 -235.81678 -0.091796157 -0.062107507 -0.13684823 -0.076432734 -235.81678 0 459200 -235.81678 -235.81678 -0.006712464 6.7005315e-05 0.0025862628 -0.02279066 -235.81678 0 459300 -235.81678 -235.81678 -0.00664522 -0.0026000552 -0.0071794224 -0.010156182 -235.81678 0 459400 -235.81678 -235.81678 -2.3758593e-07 6.1976663e-08 -3.3442375e-07 -4.4031072e-07 -235.81678 0 459500 -235.81678 -235.81678 -2.3979777e-08 -8.5263859e-08 9.3116118e-08 -7.9791591e-08 -235.81678 0 459588 -235.81678 -235.81678 1.8858154e-09 3.0707986e-10 1.4212725e-09 3.9290939e-09 -235.81678 0 Loop time of 19.1949 on 1 procs for 975 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.816694825 -235.816783832 -235.816783832 Force two-norm initial, final = 0.164513 1.05577e-11 Force max component initial, final = 0.10386 8.55571e-12 Final line search alpha, max atom move = 1 8.55571e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.606 | 17.606 | 17.606 | 0.0 | 91.72 Neigh | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.79 Comm | 0.37116 | 0.37116 | 0.37116 | 0.0 | 1.93 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.018892 | 0.018892 | 0.018892 | 0.0 | 0.10 Other | | 1.048 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459588 -235.77495 -235.77495 41.951138 -7.9281761 -32.519795 166.30138 -235.77495 0 459600 -235.77556 -235.77556 -4.0147514 -17.473661 -6.0312044 11.460612 -235.77556 0 459700 -235.77573 -235.77573 -2.727787 1.3601296 -9.0646181 -0.47887242 -235.77573 0 459800 -235.77574 -235.77574 -0.62007974 -1.0624406 -0.80859411 0.010795508 -235.77574 0 459900 -235.77574 -235.77574 -0.11456141 0.065011556 -0.2757694 -0.13292638 -235.77574 0 460000 -235.77574 -235.77574 0.0053678549 -0.0024561547 0.060602901 -0.042043181 -235.77574 0 460100 -235.77574 -235.77574 0.14464237 0.13445158 0.18939384 0.1100817 -235.77574 0 460200 -235.77574 -235.77574 -0.03073876 -0.080531482 0.073594746 -0.085279545 -235.77574 0 460258 -235.77574 -235.77574 -0.020297497 0.0019770367 -0.025022568 -0.03784696 -235.77574 0 Loop time of 7.20759 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.774954955 -235.775741372 -235.775741372 Force two-norm initial, final = 0.380106 0.000116429 Force max component initial, final = 0.362142 8.24102e-05 Final line search alpha, max atom move = 1 8.24102e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1523 | 6.1523 | 6.1523 | 0.0 | 85.36 Neigh | 0.59293 | 0.59293 | 0.59293 | 0.0 | 8.23 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 1.74 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.01 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.02 Other | | 0.3347 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460258 -235.70612 -235.70612 69.702221 -53.893483 -16.483523 279.48367 -235.70612 0 460300 -235.70808 -235.70808 -25.450706 -8.2823806 -18.354884 -49.714855 -235.70808 0 460400 -235.70822 -235.70822 1.3932262 -0.20900567 4.9624887 -0.57380432 -235.70822 0 460500 -235.70822 -235.70822 -0.23665253 0.68595977 -0.47900742 -0.91690994 -235.70822 0 460600 -235.70822 -235.70822 0.026149359 0.075353737 0.044169158 -0.041074819 -235.70822 0 460700 -235.70822 -235.70822 -0.017348643 0.067370044 0.048527347 -0.16794332 -235.70822 0 460800 -235.70822 -235.70822 0.016720277 -0.043584434 0.01531402 0.078431246 -235.70822 0 460900 -235.70822 -235.70822 -0.0044192051 0.023100052 0.034960614 -0.07131828 -235.70822 0 461000 -235.70822 -235.70822 0.081400278 0.016228489 -0.0038083238 0.23178067 -235.70822 0 461100 -235.70822 -235.70822 0.00019656606 -0.00028902027 -0.00015880492 0.0010375234 -235.70822 0 461200 -235.70822 -235.70822 3.3454895e-06 -3.2634865e-06 -0.00016212267 0.00017542263 -235.70822 0 461300 -235.70822 -235.70822 -1.058617e-05 -2.4633079e-05 -3.2130894e-05 2.5005463e-05 -235.70822 0 461371 -235.70822 -235.70822 4.3719734e-07 5.435322e-07 5.2358393e-07 2.4447588e-07 -235.70822 0 Loop time of 4.66645 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.706118608 -235.70822428 -235.70822428 Force two-norm initial, final = 0.638239 1.76213e-09 Force max component initial, final = 0.608675 1.18411e-09 Final line search alpha, max atom move = 1 1.18411e-09 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1603 | 4.1603 | 4.1603 | 0.0 | 89.15 Neigh | 0.15482 | 0.15482 | 0.15482 | 0.0 | 3.32 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 2.18 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.01 Modify | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.05 Other | | 0.2469 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461371 -235.61758 -235.61758 91.099613 -92.195568 -2.6215131 368.11592 -235.61758 0 461400 -235.62076 -235.62076 -8.4894164 -2.9661099 -13.933236 -8.5689034 -235.62076 0 461500 -235.62111 -235.62111 -0.6310509 -0.41038626 -1.618031 0.13526454 -235.62111 0 461600 -235.62111 -235.62111 -0.17810454 0.063973894 -0.17169929 -0.42658822 -235.62111 0 461700 -235.62111 -235.62111 -0.43515264 -0.52842391 -0.24811735 -0.52891667 -235.62111 0 461800 -235.62112 -235.62112 -0.24573274 -0.54785715 0.20360085 -0.39294193 -235.62112 0 461900 -235.62112 -235.62112 -0.00032052074 0.00043427342 -0.0013674702 -2.8365458e-05 -235.62112 0 461983 -235.62112 -235.62112 -0.00027057511 0.00043677699 -0.00080742312 -0.00044107921 -235.62112 0 Loop time of 3.25878 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.617584881 -235.621115347 -235.621115347 Force two-norm initial, final = 0.848742 2.26881e-06 Force max component initial, final = 0.801846 1.75909e-06 Final line search alpha, max atom move = 1 1.75909e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8908 | 2.8908 | 2.8908 | 0.0 | 88.71 Neigh | 0.12901 | 0.12901 | 0.12901 | 0.0 | 3.96 Comm | 0.069475 | 0.069475 | 0.069475 | 0.0 | 2.13 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.04 Other | | 0.1678 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 461983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461983 -235.51799 -235.51799 104.38115 -119.67478 8.0283967 424.78984 -235.51799 0 462000 -235.5218 -235.5218 -41.879002 -38.919289 16.026007 -102.74372 -235.5218 0 462100 -235.52254 -235.52254 -2.3522385 2.4807495 -3.0520673 -6.4853977 -235.52254 0 462200 -235.52254 -235.52254 1.2415213 1.0400162 1.4352088 1.2493389 -235.52254 0 462300 -235.52254 -235.52254 -0.53627113 -0.20121546 -0.27490593 -1.132692 -235.52254 0 462400 -235.52255 -235.52255 -0.21787685 -0.55455922 0.41076773 -0.50983908 -235.52255 0 462500 -235.52255 -235.52255 -0.11283763 0.064755644 -0.28572475 -0.1175438 -235.52255 0 462600 -235.52255 -235.52255 0.021567487 -0.070591544 0.15619219 -0.020898181 -235.52255 0 462700 -235.52255 -235.52255 -0.21128018 -0.14812433 -0.19852806 -0.28718815 -235.52255 0 462800 -235.52255 -235.52255 0.0031089978 0.039857473 -0.012393441 -0.018137038 -235.52255 0 462900 -235.52255 -235.52255 0.0054788316 0.001604227 0.0083673783 0.0064648895 -235.52255 0 463000 -235.52255 -235.52255 -2.7128475e-05 0.00043411523 -0.00096887956 0.00045337891 -235.52255 0 463100 -235.52255 -235.52255 6.7905207e-08 1.0336529e-05 -1.2734331e-05 2.6015183e-06 -235.52255 0 463200 -235.52255 -235.52255 3.7455243e-09 1.1381844e-11 1.2964315e-09 9.9287594e-09 -235.52255 0 463232 -235.52255 -235.52255 1.8242899e-09 4.6204664e-09 5.9649708e-09 -5.1125675e-09 -235.52255 0 Loop time of 16.3577 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.517989095 -235.522545559 -235.522545559 Force two-norm initial, final = 0.986536 2.32656e-11 Force max component initial, final = 0.925516 1.29988e-11 Final line search alpha, max atom move = 1 1.29988e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.012 | 15.012 | 15.012 | 0.0 | 91.78 Neigh | 0.20615 | 0.20615 | 0.20615 | 0.0 | 1.26 Comm | 0.38753 | 0.38753 | 0.38753 | 0.0 | 2.37 Output | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.00 Modify | 0.015203 | 0.015203 | 0.015203 | 0.0 | 0.09 Other | | 0.7358 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 463232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463232 -235.41536 -235.41536 109.4721 -135.06145 15.136888 448.34087 -235.41536 0 463300 -235.42021 -235.42021 2.6333804 14.367217 -4.5664959 -1.90058 -235.42021 0 463400 -235.4203 -235.4203 -0.10710215 -0.20239362 -0.25174228 0.13282945 -235.4203 0 463500 -235.4203 -235.4203 0.063919145 0.095118697 0.094413579 0.0022251583 -235.4203 0 463600 -235.4203 -235.4203 -0.00055372466 -0.19469421 0.2019557 -0.0089226604 -235.4203 0 463700 -235.4203 -235.4203 -0.029590216 -0.015639145 0.17931828 -0.25244978 -235.4203 0 463800 -235.4203 -235.4203 0.031354352 0.064450469 0.031895773 -0.0022831862 -235.4203 0 463900 -235.4203 -235.4203 -0.004295523 -0.015208882 0.063262896 -0.060940583 -235.4203 0 464000 -235.4203 -235.4203 0.0037674786 0.0027889393 -0.0021008647 0.010614361 -235.4203 0 464071 -235.4203 -235.4203 0.00092170036 0.0017958943 0.00085612825 0.00011307851 -235.4203 0 Loop time of 17.0195 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415356428 -235.420299589 -235.420299589 Force two-norm initial, final = 1.04657 4.65922e-06 Force max component initial, final = 0.9771 3.91601e-06 Final line search alpha, max atom move = 1 3.91601e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.845 | 14.845 | 14.845 | 0.0 | 87.22 Neigh | 0.84381 | 0.84381 | 0.84381 | 0.0 | 4.96 Comm | 0.48625 | 0.48625 | 0.48625 | 0.0 | 2.86 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.022407 | 0.022407 | 0.022407 | 0.0 | 0.13 Other | | 0.8216 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464071 -235.31623 -235.31623 108.35512 -137.85779 19.608698 443.31445 -235.31623 0 464100 -235.32051 -235.32051 6.9348965 5.804588 20.234148 -5.2340461 -235.32051 0 464200 -235.32092 -235.32092 2.3781104 4.0250328 5.2596496 -2.1503514 -235.32092 0 464300 -235.32094 -235.32094 0.27505127 0.046494835 1.1680452 -0.38938626 -235.32094 0 464400 -235.32095 -235.32095 0.3958028 1.157096 -0.86241867 0.89273111 -235.32095 0 464500 -235.32095 -235.32095 0.021066112 0.11957405 -0.0047079017 -0.051667809 -235.32095 0 464600 -235.32095 -235.32095 0.033337153 0.37192109 -0.061364719 -0.21054491 -235.32095 0 464700 -235.32095 -235.32095 -0.019430135 -0.0056171258 0.023653726 -0.076327006 -235.32095 0 464800 -235.32095 -235.32095 -0.016999811 -0.015994635 -0.023894117 -0.011110681 -235.32095 0 464900 -235.32095 -235.32095 0.011081011 0.018229856 0.013936112 0.0010770659 -235.32095 0 465000 -235.32095 -235.32095 0.00034496425 0.00019547213 -0.00027849018 0.0011179108 -235.32095 0 465100 -235.32095 -235.32095 -0.00021741044 -0.00024923986 -0.00033620768 -6.6783788e-05 -235.32095 0 465200 -235.32095 -235.32095 1.7208026e-09 8.1293832e-08 -8.9915064e-08 1.378364e-08 -235.32095 0 465300 -235.32095 -235.32095 -2.3832659e-08 -5.7460079e-08 -6.3113013e-10 -1.3406767e-08 -235.32095 0 465302 -235.32095 -235.32095 -5.7186199e-09 9.3488583e-09 -1.5132067e-08 -1.1372651e-08 -235.32095 0 Loop time of 24.9509 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316228791 -235.320946215 -235.320946215 Force two-norm initial, final = 1.03759 6.61395e-11 Force max component initial, final = 0.966438 3.29954e-11 Final line search alpha, max atom move = 1 3.29954e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 87.66 Neigh | 1.1177 | 1.1177 | 1.1177 | 0.0 | 4.48 Comm | 0.41094 | 0.41094 | 0.41094 | 0.0 | 1.65 Output | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.00 Modify | 0.039927 | 0.039927 | 0.039927 | 0.0 | 0.16 Other | | 1.51 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 150 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 : 465302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465302 -235.22549 -235.22549 100.40977 -131.49883 20.774489 411.95365 -235.22549 0 465400 -235.22944 -235.22944 -8.9267255 -1.4615383 -7.7849472 -17.533691 -235.22944 0 465500 -235.22951 -235.22951 -0.39156492 1.516126 -3.4017944 0.71097362 -235.22951 0 465600 -235.22951 -235.22951 -0.042253724 0.18002722 -0.49795645 0.19116806 -235.22951 0 465700 -235.22951 -235.22951 0.95223399 1.4543683 1.0966384 0.30569534 -235.22951 0 465800 -235.22951 -235.22951 -0.04242922 0.073647662 -0.17072669 -0.030208628 -235.22951 0 465900 -235.22951 -235.22951 0.017549119 -0.012856905 0.010091702 0.05541256 -235.22951 0 466000 -235.22951 -235.22951 -0.056786422 -0.04736895 -0.033309269 -0.089681048 -235.22951 0 466100 -235.22951 -235.22951 -0.0034062889 0.0058190579 0.0090500456 -0.02508797 -235.22951 0 466200 -235.22951 -235.22951 -0.00027165469 -0.00012675086 -0.00032544397 -0.00036276925 -235.22951 0 466300 -235.22951 -235.22951 -6.146546e-07 7.159819e-06 -5.6103101e-06 -3.3934727e-06 -235.22951 0 466400 -235.22951 -235.22951 -1.0744179e-07 -6.3707405e-08 -1.0090151e-07 -1.5771645e-07 -235.22951 0 466445 -235.22951 -235.22951 7.3408669e-10 2.8975115e-09 -5.81268e-09 5.1174286e-09 -235.22951 0 Loop time of 22.8163 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.225491619 -235.229514049 -235.229514049 Force two-norm initial, final = 0.966565 3.4563e-11 Force max component initial, final = 0.898348 1.26783e-11 Final line search alpha, max atom move = 1 1.26783e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.463 | 20.463 | 20.463 | 0.0 | 89.69 Neigh | 0.75719 | 0.75719 | 0.75719 | 0.0 | 3.32 Comm | 0.46114 | 0.46114 | 0.46114 | 0.0 | 2.02 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.002928 | 0.002928 | 0.002928 | 0.0 | 0.01 Other | | 1.131 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 107 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 : 466445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466445 -235.14653 -235.14653 87.545339 -118.6806 18.906237 362.41038 -235.14653 0 466500 -235.14952 -235.14952 4.6045465 -0.72618625 8.4466755 6.0931502 -235.14952 0 466600 -235.14961 -235.14961 1.0465512 0.67372453 1.2980861 1.167843 -235.14961 0 466700 -235.14961 -235.14961 -0.38054722 -0.38755036 -0.1584793 -0.59561199 -235.14961 0 466800 -235.14961 -235.14961 0.036193595 0.30916223 -0.021805769 -0.17877568 -235.14961 0 466900 -235.14961 -235.14961 -0.046656188 -0.075176304 -0.052278576 -0.012513684 -235.14961 0 467000 -235.14961 -235.14961 -0.021641516 -0.023472402 -0.030717331 -0.010734816 -235.14961 0 467100 -235.14961 -235.14961 -0.020757598 -0.016790311 -0.020486016 -0.024996466 -235.14961 0 467200 -235.14961 -235.14961 -0.00095606869 0.0017325985 0.00056427411 -0.0051650787 -235.14961 0 467300 -235.14961 -235.14961 -5.7961494e-06 -7.2619436e-06 -3.8185985e-06 -6.3079061e-06 -235.14961 0 467400 -235.14961 -235.14961 4.4499233e-09 6.5663894e-09 -7.6428523e-09 1.4426233e-08 -235.14961 0 467500 -235.14961 -235.14961 -7.7223387e-11 1.4337091e-10 -7.1439972e-10 3.3935864e-10 -235.14961 0 467521 -235.14961 -235.14961 6.7719618e-10 1.3817232e-09 2.6478267e-10 3.8508269e-10 -235.14961 0 Loop time of 21.3393 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.146526031 -235.149608709 -235.149608709 Force two-norm initial, final = 0.852334 3.42962e-12 Force max component initial, final = 0.790541 3.01527e-12 Final line search alpha, max atom move = 1 3.01527e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 90.08 Neigh | 0.5653 | 0.5653 | 0.5653 | 0.0 | 2.65 Comm | 0.4943 | 0.4943 | 0.4943 | 0.0 | 2.32 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.0028114 | 0.0028114 | 0.0028114 | 0.0 | 0.01 Other | | 1.053 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 467521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467521 -235.08155 -235.08155 72.769013 -99.641413 16.780632 301.16782 -235.08155 0 467600 -235.08361 -235.08361 -1.1199749 -6.7858608 3.5624377 -0.13650153 -235.08361 0 467700 -235.08365 -235.08365 3.4543034 3.6992271 7.786341 -1.122658 -235.08365 0 467800 -235.08366 -235.08366 -0.3971986 -0.0771527 -0.097823012 -1.0166201 -235.08366 0 467900 -235.08366 -235.08366 -0.25517994 -0.17366948 -0.35441479 -0.23745554 -235.08366 0 468000 -235.08366 -235.08366 -0.11421268 -0.17860616 -0.031625976 -0.13240591 -235.08366 0 468100 -235.08366 -235.08366 -0.064672348 -0.018408884 -0.062213085 -0.11339507 -235.08366 0 468200 -235.08366 -235.08366 0.0033970824 0.00085223662 -0.0019789388 0.011317949 -235.08366 0 468300 -235.08366 -235.08366 1.310291e-06 -0.00022485682 0.00021000473 1.8782966e-05 -235.08366 0 468400 -235.08366 -235.08366 -2.8988454e-09 4.2453763e-09 -1.3262342e-08 3.2042976e-10 -235.08366 0 468452 -235.08366 -235.08366 -5.0932789e-10 -4.156058e-09 3.6625792e-09 -1.0345049e-09 -235.08366 0 Loop time of 18.974 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.081547543 -235.083662071 -235.083662071 Force two-norm initial, final = 0.709026 1.79212e-11 Force max component initial, final = 0.657123 9.07128e-12 Final line search alpha, max atom move = 1 9.07128e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.72 | 16.72 | 16.72 | 0.0 | 88.12 Neigh | 0.79749 | 0.79749 | 0.79749 | 0.0 | 4.20 Comm | 0.56224 | 0.56224 | 0.56224 | 0.0 | 2.96 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0026164 | 0.0026164 | 0.0026164 | 0.0 | 0.01 Other | | 0.8909 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468452 -235.03202 -235.03202 55.611102 -77.465769 13.111344 231.18773 -235.03202 0 468500 -235.03321 -235.03321 -1.378245 -1.8497671 -1.3749188 -0.91004911 -235.03321 0 468600 -235.03327 -235.03327 -0.88989525 1.5668112 -1.0047635 -3.2317335 -235.03327 0 468700 -235.03327 -235.03327 0.53275797 0.66132694 -0.33484376 1.2717907 -235.03327 0 468800 -235.03327 -235.03327 0.16071343 -0.4908311 0.64089721 0.33207418 -235.03327 0 468900 -235.03327 -235.03327 0.0010315773 0.0044508482 0.00091885214 -0.0022749685 -235.03327 0 469000 -235.03327 -235.03327 -0.00031105454 -0.00060894754 -0.00021021772 -0.00011399837 -235.03327 0 469013 -235.03327 -235.03327 0.0001642218 0.00027407858 0.00015536722 6.3219586e-05 -235.03327 0 Loop time of 11.2405 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.032023052 -235.033268219 -235.033268219 Force two-norm initial, final = 0.544923 7.28019e-07 Force max component initial, final = 0.504544 5.98307e-07 Final line search alpha, max atom move = 1 5.98307e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9438 | 9.9438 | 9.9438 | 0.0 | 88.46 Neigh | 0.51494 | 0.51494 | 0.51494 | 0.0 | 4.58 Comm | 0.13503 | 0.13503 | 0.13503 | 0.0 | 1.20 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.01 Other | | 0.645 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 469013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469013 -234.99883 -234.99883 37.17886 -52.306586 8.9271347 154.91603 -234.99883 0 469100 -234.99939 -234.99939 0.91606428 0.30326345 1.3441675 1.1007619 -234.99939 0 469200 -234.9994 -234.9994 0.54599389 0.96986548 0.20791532 0.46020087 -234.9994 0 469300 -234.9994 -234.9994 -0.084621399 -0.35954585 -0.10631902 0.21200067 -234.9994 0 469400 -234.9994 -234.9994 0.0095157636 -0.0073497742 0.039234352 -0.0033372865 -234.9994 0 469500 -234.9994 -234.9994 0.029207586 0.048424829 0.0089291957 0.030268733 -234.9994 0 469600 -234.9994 -234.9994 -0.0016058971 -0.030906115 0.039837956 -0.013749532 -234.9994 0 469700 -234.9994 -234.9994 0.00051175411 0.00051284097 0.00084514893 0.00017727244 -234.9994 0 469800 -234.9994 -234.9994 8.7908005e-08 -1.0561672e-07 -5.3503568e-08 4.2284431e-07 -234.9994 0 469900 -234.9994 -234.9994 9.4808244e-09 7.9246028e-09 -9.607214e-09 3.0125084e-08 -234.9994 0 469986 -234.9994 -234.9994 3.5956596e-09 5.1662537e-09 5.0821294e-09 5.3859564e-10 -234.9994 0 Loop time of 19.1413 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.99883042 -234.999398157 -234.999398157 Force two-norm initial, final = 0.365555 1.61225e-11 Force max component initial, final = 0.338148 1.12788e-11 Final line search alpha, max atom move = 1 1.12788e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 90.44 Neigh | 0.34965 | 0.34965 | 0.34965 | 0.0 | 1.83 Comm | 0.40167 | 0.40167 | 0.40167 | 0.0 | 2.10 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.018741 | 0.018741 | 0.018741 | 0.0 | 0.10 Other | | 1.059 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 469986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469986 -234.98243 -234.98243 18.928595 -25.854483 4.4803406 78.159926 -234.98243 0 470000 -234.98256 -234.98256 -10.619133 -22.119919 -11.224849 1.4873703 -234.98256 0 470100 -234.98258 -234.98258 -1.5369268 -1.1984951 -2.5323945 -0.87989071 -234.98258 0 470200 -234.98258 -234.98258 0.042874552 -0.10151692 0.036599457 0.19354111 -234.98258 0 470300 -234.98258 -234.98258 -0.20768889 -0.33357683 -0.30924463 0.019754794 -234.98258 0 470400 -234.98259 -234.98259 0.0055532495 0.094008514 -0.06238313 -0.014965635 -234.98259 0 470500 -234.98259 -234.98259 -0.0078692038 -0.01384363 -0.0014930137 -0.0082709677 -234.98259 0 470600 -234.98259 -234.98259 3.6261406e-05 -6.3810168e-06 9.8648663e-05 1.6516573e-05 -234.98259 0 470700 -234.98259 -234.98259 -3.0100702e-07 -2.8547775e-06 -2.8551493e-06 4.8069057e-06 -234.98259 0 470800 -234.98259 -234.98259 -1.0956816e-07 -9.705336e-08 -1.4013803e-07 -9.1513095e-08 -234.98259 0 470895 -234.98259 -234.98259 -1.1928966e-09 1.105988e-08 -8.245099e-09 -6.3934704e-09 -234.98259 0 Loop time of 17.7373 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.982434379 -234.982585008 -234.982585008 Force two-norm initial, final = 0.184173 3.33232e-11 Force max component initial, final = 0.170626 2.41463e-11 Final line search alpha, max atom move = 1 2.41463e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.225 | 16.225 | 16.225 | 0.0 | 91.47 Neigh | 0.16653 | 0.16653 | 0.16653 | 0.0 | 0.94 Comm | 0.32117 | 0.32117 | 0.32117 | 0.0 | 1.81 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0024118 | 0.0024118 | 0.0024118 | 0.0 | 0.01 Other | | 1.022 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 470895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470895 -234.98306 -234.98306 -0.99412783 0.050759205 -0.195865 -2.8372777 -234.98306 0 470900 -234.98307 -234.98307 -0.71019454 -0.55195442 -0.34686631 -1.2317629 -234.98307 0 471000 -234.98307 -234.98307 -0.69761284 0.16418991 -1.1362899 -1.1207385 -234.98307 0 471100 -234.98307 -234.98307 -0.42296342 -0.51010613 0.37645426 -1.1352384 -234.98307 0 471200 -234.98307 -234.98307 0.11081428 -0.19865132 0.39730676 0.13378741 -234.98307 0 471300 -234.98308 -234.98308 0.00056571992 0.0037578239 0.0027962245 -0.0048568885 -234.98308 0 471400 -234.98308 -234.98308 0.00015716749 0.00015650996 1.7671067e-05 0.00029732145 -234.98308 0 471458 -234.98308 -234.98308 -8.262589e-06 -8.7188497e-06 -1.3206833e-05 -2.8620842e-06 -234.98308 0 Loop time of 10.9201 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.983063706 -234.983075022 -234.983075022 Force two-norm initial, final = 0.0124502 6.84734e-08 Force max component initial, final = 0.00619426 2.88327e-08 Final line search alpha, max atom move = 1 2.88327e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.961 | 9.961 | 9.961 | 0.0 | 91.22 Neigh | 0.047328 | 0.047328 | 0.047328 | 0.0 | 0.43 Comm | 0.1785 | 0.1785 | 0.1785 | 0.0 | 1.63 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.01 Other | | 0.7316 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471458 -235.00069 -235.00069 -19.488228 27.070102 -5.0199315 -80.514855 -235.00069 0 471500 -235.00084 -235.00084 0.73268764 2.6623934 -0.11830679 -0.34602368 -235.00084 0 471600 -235.00085 -235.00085 -0.29039787 -0.34440376 -0.25035833 -0.27643151 -235.00085 0 471700 -235.00085 -235.00085 -0.35670393 -0.88289738 -0.27088064 0.083666237 -235.00085 0 471800 -235.00085 -235.00085 0.25325894 0.2675737 0.20765651 0.2845466 -235.00085 0 471900 -235.00085 -235.00085 0.062871766 0.052192153 0.16332356 -0.026900412 -235.00085 0 472000 -235.00085 -235.00085 0.00047310165 -0.029422633 -0.00076858825 0.031610526 -235.00085 0 472100 -235.00085 -235.00085 0.00026359887 0.00061499606 0.0067878875 -0.006612087 -235.00085 0 472200 -235.00085 -235.00085 -5.0463604e-06 -2.8752349e-05 1.8701083e-05 -5.0878157e-06 -235.00085 0 472300 -235.00085 -235.00085 2.1914303e-08 -2.9795868e-09 -1.4044742e-08 8.276724e-08 -235.00085 0 472400 -235.00085 -235.00085 3.3749671e-08 1.6488991e-08 5.5851748e-08 2.8908275e-08 -235.00085 0 472500 -235.00085 -235.00085 1.7557406e-08 1.7932179e-09 3.7849555e-08 1.3029444e-08 -235.00085 0 472514 -235.00085 -235.00085 6.3700287e-09 1.0366175e-08 -7.7408331e-10 9.5179943e-09 -235.00085 0 Loop time of 20.5755 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.000687743 -235.00085169 -235.00085169 Force two-norm initial, final = 0.190097 3.16267e-11 Force max component initial, final = 0.175777 2.26289e-11 Final line search alpha, max atom move = 1 2.26289e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.746 | 18.746 | 18.746 | 0.0 | 91.11 Neigh | 0.23409 | 0.23409 | 0.23409 | 0.0 | 1.14 Comm | 0.42228 | 0.42228 | 0.42228 | 0.0 | 2.05 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.0027726 | 0.0027726 | 0.0027726 | 0.0 | 0.01 Other | | 1.17 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472514 -235.03509 -235.03509 -37.578188 51.91853 -9.3910097 -155.26208 -235.03509 0 472600 -235.03566 -235.03566 -3.1474427 2.8712257 -2.5035767 -9.8099772 -235.03566 0 472700 -235.03567 -235.03567 0.0041177084 0.2209305 -0.22150778 0.012930404 -235.03567 0 472800 -235.03567 -235.03567 -0.26342867 0.22614523 -0.7434287 -0.27300253 -235.03567 0 472900 -235.03567 -235.03567 -0.02545609 0.086228644 -0.028509163 -0.13408775 -235.03567 0 473000 -235.03567 -235.03567 -0.0003251232 -0.00017289934 -0.0004797561 -0.00032271416 -235.03567 0 473100 -235.03567 -235.03567 -8.0260055e-07 -3.1296148e-06 -2.4534395e-06 3.1752527e-06 -235.03567 0 473179 -235.03567 -235.03567 5.6755093e-08 -7.2027763e-07 1.0871065e-06 -1.9656363e-07 -235.03567 0 Loop time of 13.2942 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.035085008 -235.035673039 -235.035673039 Force two-norm initial, final = 0.36599 2.92446e-09 Force max component initial, final = 0.338941 2.37297e-09 Final line search alpha, max atom move = 1 2.37297e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.797 | 11.797 | 11.797 | 0.0 | 88.74 Neigh | 0.48446 | 0.48446 | 0.48446 | 0.0 | 3.64 Comm | 0.22473 | 0.22473 | 0.22473 | 0.0 | 1.69 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.01 Other | | 0.7861 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473179 -235.08573 -235.08573 -55.060999 74.201446 -12.61691 -226.76753 -235.08573 0 473200 -235.08685 -235.08685 1.4917866 3.1283489 -0.57905418 1.9260652 -235.08685 0 473300 -235.08697 -235.08697 -5.6134503 -9.3714011 -2.1838717 -5.2850782 -235.08697 0 473400 -235.08698 -235.08698 0.20559688 -0.42459859 0.45397377 0.58741547 -235.08698 0 473500 -235.08698 -235.08698 0.50935919 0.80760336 0.39836395 0.32211025 -235.08698 0 473600 -235.08698 -235.08698 0.061558278 0.10435941 0.033844117 0.046471309 -235.08698 0 473700 -235.08698 -235.08698 0.0053795529 -0.016222056 0.043962379 -0.011601665 -235.08698 0 473800 -235.08698 -235.08698 -0.0063930162 -0.011352037 -0.0010713402 -0.0067556718 -235.08698 0 473900 -235.08698 -235.08698 0.0006627462 0.0012387377 0.00016885612 0.00058064478 -235.08698 0 474000 -235.08698 -235.08698 -0.0005475307 -0.00029036553 -0.00081238687 -0.00053983971 -235.08698 0 474100 -235.08698 -235.08698 5.8536696e-07 1.5034356e-07 -6.3255332e-08 1.6690126e-06 -235.08698 0 474200 -235.08698 -235.08698 -2.459768e-08 -3.7158208e-07 -1.6637988e-08 3.1442703e-07 -235.08698 0 474300 -235.08698 -235.08698 2.4873265e-08 -6.2358963e-09 4.5742611e-08 3.511308e-08 -235.08698 0 474400 -235.08698 -235.08698 -1.5010116e-11 3.2139552e-10 -4.2557046e-10 5.9144591e-11 -235.08698 0 474442 -235.08698 -235.08698 -1.7766614e-09 -3.3045728e-09 -1.9435024e-09 -8.1909107e-11 -235.08698 0 Loop time of 24.9562 on 1 procs for 1263 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.085732313 -235.086984647 -235.086984647 Force two-norm initial, final = 0.533125 8.51423e-12 Force max component initial, final = 0.494979 7.21115e-12 Final line search alpha, max atom move = 1 7.21115e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.354 | 22.354 | 22.354 | 0.0 | 89.57 Neigh | 0.57156 | 0.57156 | 0.57156 | 0.0 | 2.29 Comm | 0.55035 | 0.55035 | 0.55035 | 0.0 | 2.21 Output | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.00 Modify | 0.0033383 | 0.0033383 | 0.0033383 | 0.0 | 0.01 Other | | 1.477 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474442 -235.15172 -235.15172 -69.738381 94.977434 -15.735991 -288.45659 -235.15172 0 474500 -235.15373 -235.15373 -7.460707 4.9258011 -18.672321 -8.6356008 -235.15373 0 474600 -235.1538 -235.1538 2.4063354 -0.37561637 5.6028447 1.9917778 -235.1538 0 474700 -235.1538 -235.1538 -0.4933068 -1.2456726 -0.20651044 -0.027737326 -235.1538 0 474800 -235.1538 -235.1538 -0.08965879 -0.14594333 -0.18337305 0.060340015 -235.1538 0 474900 -235.1538 -235.1538 0.0054921199 0.011613804 0.10928375 -0.1044212 -235.1538 0 475000 -235.1538 -235.1538 0.065394609 0.080674182 0.035588848 0.079920796 -235.1538 0 475100 -235.1538 -235.1538 0.0033016718 0.015845746 -0.076682857 0.070742126 -235.1538 0 475200 -235.1538 -235.1538 0.0066762542 -0.0036107478 0.0045752033 0.019064307 -235.1538 0 475300 -235.1538 -235.1538 0.0030772799 0.026982937 0.0023430956 -0.020094193 -235.1538 0 475400 -235.1538 -235.1538 0.00059990101 0.0011885367 -0.00057217881 0.0011833452 -235.1538 0 475486 -235.1538 -235.1538 0.0047346637 0.0039410162 0.00553144 0.0047315349 -235.1538 0 Loop time of 20.6124 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.151720385 -235.153800071 -235.153800071 Force two-norm initial, final = 0.678711 1.84566e-05 Force max component initial, final = 0.629519 1.20697e-05 Final line search alpha, max atom move = 1 1.20697e-05 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 88.89 Neigh | 0.39198 | 0.39198 | 0.39198 | 0.0 | 1.90 Comm | 0.59681 | 0.59681 | 0.59681 | 0.0 | 2.90 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.00 Modify | 0.018927 | 0.018927 | 0.018927 | 0.0 | 0.09 Other | | 1.282 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475486 -235.23147 -235.23147 -82.92406 111.67308 -17.854148 -342.59111 -235.23147 0 475500 -235.2339 -235.2339 20.291865 11.543362 31.243489 18.088744 -235.2339 0 475600 -235.23444 -235.23444 -0.50397213 -2.1965092 -5.1564616 5.8410544 -235.23444 0 475700 -235.23445 -235.23445 1.2030807 0.84142978 1.1086251 1.6591873 -235.23445 0 475800 -235.23445 -235.23445 -0.028287803 0.55431188 -0.6288934 -0.010281885 -235.23445 0 475900 -235.23446 -235.23446 -0.0090496953 -0.029485678 -0.013139023 0.015475615 -235.23446 0 476000 -235.23446 -235.23446 -0.011018348 -0.019178328 -0.0040180972 -0.0098586196 -235.23446 0 476100 -235.23446 -235.23446 -0.0037985531 -0.0042242348 -0.0039490623 -0.0032223622 -235.23446 0 476189 -235.23446 -235.23446 4.6723214e-05 -0.00012593058 0.00012145433 0.0001446459 -235.23446 0 Loop time of 14.2287 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.231466584 -235.234455814 -235.234455814 Force two-norm initial, final = 0.805271 1.10012e-06 Force max component initial, final = 0.747492 3.15625e-07 Final line search alpha, max atom move = 1 3.15625e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.541 | 12.541 | 12.541 | 0.0 | 88.14 Neigh | 0.6099 | 0.6099 | 0.6099 | 0.0 | 4.29 Comm | 0.29656 | 0.29656 | 0.29656 | 0.0 | 2.08 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.01 Other | | 0.7789 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 476189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476189 -235.3226 -235.3226 -93.818836 122.63518 -18.752312 -385.33937 -235.3226 0 476200 -235.32571 -235.32571 -21.722821 14.409482 -48.674303 -30.903641 -235.32571 0 476300 -235.32643 -235.32643 -11.057601 -2.9978291 -20.211185 -9.9637881 -235.32643 0 476400 -235.32645 -235.32645 -0.13000891 -1.1239579 1.1184006 -0.38446938 -235.32645 0 476500 -235.32645 -235.32645 0.78429131 0.86316324 1.0261795 0.4635312 -235.32645 0 476600 -235.32645 -235.32645 0.090776354 0.06085661 0.078085774 0.13338668 -235.32645 0 476700 -235.32645 -235.32645 -0.039045256 -0.022640354 -0.089296475 -0.0051989379 -235.32645 0 476800 -235.32645 -235.32645 -0.0050075576 0.086019128 0.00032036011 -0.10136216 -235.32645 0 476900 -235.32645 -235.32645 -0.0013252292 -0.001539829 -0.00094479834 -0.0014910603 -235.32645 0 477000 -235.32645 -235.32645 -1.6330506e-06 3.4842399e-05 -2.2681198e-05 -1.7060352e-05 -235.32645 0 477100 -235.32645 -235.32645 -1.3084621e-07 -1.4364396e-07 -1.4982204e-07 -9.9072619e-08 -235.32645 0 477200 -235.32645 -235.32645 8.7189595e-09 -2.3851573e-08 5.6026863e-08 -6.0184111e-09 -235.32645 0 477216 -235.32645 -235.32645 1.0419283e-08 1.1452432e-08 2.0665074e-08 -8.5965582e-10 -235.32645 0 Loop time of 20.8321 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322604717 -235.326451616 -235.326451616 Force two-norm initial, final = 0.903625 6.33902e-11 Force max component initial, final = 0.840541 4.50674e-11 Final line search alpha, max atom move = 1 4.50674e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.614 | 18.614 | 18.614 | 0.0 | 89.35 Neigh | 0.81039 | 0.81039 | 0.81039 | 0.0 | 3.89 Comm | 0.40264 | 0.40264 | 0.40264 | 0.0 | 1.93 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0030713 | 0.0030713 | 0.0030713 | 0.0 | 0.01 Other | | 1.001 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477216 -235.42166 -235.42166 -99.604332 127.43472 -17.31975 -408.92797 -235.42166 0 477300 -235.42606 -235.42606 -5.2620888 -5.5359002 -1.6153316 -8.6350347 -235.42606 0 477400 -235.42611 -235.42611 -0.42037642 -0.85421288 -0.15024723 -0.25666916 -235.42611 0 477500 -235.42611 -235.42611 -0.57145363 -0.34574397 -0.48086458 -0.88775236 -235.42611 0 477600 -235.42612 -235.42612 0.2622156 0.014179655 0.46532721 0.30713994 -235.42612 0 477700 -235.42612 -235.42612 0.031152263 0.074815598 -0.0358651 0.054506291 -235.42612 0 477800 -235.42612 -235.42612 0.0019371526 0.0026198932 0.00067459041 0.0025169741 -235.42612 0 477900 -235.42612 -235.42612 0.00038743268 0.00066176206 -0.00050233107 0.0010028671 -235.42612 0 478000 -235.42612 -235.42612 -4.3088049e-06 2.2319898e-07 -8.0819445e-06 -5.0676691e-06 -235.42612 0 478041 -235.42612 -235.42612 -7.5056034e-09 -3.4180855e-08 2.4566211e-07 -2.3399806e-07 -235.42612 0 Loop time of 16.5548 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 = -235.421657109 -235.426115529 -235.426115529 Force two-norm initial, final = 0.957218 7.6751e-10 Force max component initial, final = 0.891732 5.35592e-10 Final line search alpha, max atom move = 1 5.35592e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.789 | 14.789 | 14.789 | 0.0 | 89.33 Neigh | 0.57685 | 0.57685 | 0.57685 | 0.0 | 3.48 Comm | 0.31288 | 0.31288 | 0.31288 | 0.0 | 1.89 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0022125 | 0.0022125 | 0.0022125 | 0.0 | 0.01 Other | | 0.8738 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 478041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478041 -235.52367 -235.52367 -101.02976 123.3481 -13.3354 -413.10198 -235.52367 0 478100 -235.52809 -235.52809 -7.3697242 -4.7416773 -15.840102 -1.5273932 -235.52809 0 478200 -235.5283 -235.5283 -5.4446687 -6.7999472 -3.4659927 -6.0680663 -235.5283 0 478300 -235.52832 -235.52832 0.58154969 1.4506168 -0.7098665 1.0038987 -235.52832 0 478400 -235.52832 -235.52832 -0.79570403 1.8950401 -1.9190683 -2.3630838 -235.52832 0 478500 -235.52832 -235.52832 -0.01550811 -0.1555559 -0.12853369 0.23756526 -235.52832 0 478600 -235.52832 -235.52832 0.0091879853 0.0094293166 0.010547244 0.0075873954 -235.52832 0 478674 -235.52832 -235.52832 -0.0082920886 -0.0038785475 -0.0106526 -0.010345118 -235.52832 0 Loop time of 13.2723 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.523674099 -235.528318462 -235.528318462 Force two-norm initial, final = 0.963441 3.35063e-05 Force max component initial, final = 0.900557 2.32177e-05 Final line search alpha, max atom move = 1 2.32177e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.228 | 11.228 | 11.228 | 0.0 | 84.60 Neigh | 0.94867 | 0.94867 | 0.94867 | 0.0 | 7.15 Comm | 0.38979 | 0.38979 | 0.38979 | 0.0 | 2.94 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.01 Other | | 0.704 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478674 -235.62217 -235.62217 -95.904582 109.46204 -6.5492916 -390.6265 -235.62217 0 478700 -235.62605 -235.62605 8.7933112 -13.760479 26.892866 13.247546 -235.62605 0 478800 -235.62642 -235.62642 -0.12233649 1.8534463 0.63282074 -2.8532765 -235.62642 0 478900 -235.62642 -235.62642 -0.15504779 0.60097536 -0.064215326 -1.0019034 -235.62642 0 479000 -235.62642 -235.62642 -0.14068606 0.31755208 0.23166094 -0.97127119 -235.62642 0 479100 -235.62642 -235.62642 -0.026029878 -0.049373687 0.0080955706 -0.036811518 -235.62642 0 479200 -235.62642 -235.62642 -0.00059749446 -0.0015431879 9.911336e-05 -0.00034840883 -235.62642 0 479300 -235.62642 -235.62642 -0.0016852243 -0.00023660427 -0.0019321335 -0.0028869352 -235.62642 0 479400 -235.62642 -235.62642 -4.0937929e-05 0.00044392861 -0.00051409146 -5.2650934e-05 -235.62642 0 479500 -235.62642 -235.62642 -1.1373104e-09 6.3934323e-10 5.6143379e-08 -6.0194653e-08 -235.62642 0 479600 -235.62642 -235.62642 1.0597904e-10 2.7386618e-09 -6.5337223e-09 4.1129976e-09 -235.62642 0 479640 -235.62642 -235.62642 8.7230399e-11 -9.3899792e-10 -1.5711055e-10 1.3577997e-09 -235.62642 0 Loop time of 19.2279 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.622169256 -235.626419527 -235.626419527 Force two-norm initial, final = 0.906727 3.98826e-12 Force max component initial, final = 0.851304 2.95955e-12 Final line search alpha, max atom move = 1 2.95955e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.229 | 17.229 | 17.229 | 0.0 | 89.60 Neigh | 0.60923 | 0.60923 | 0.60923 | 0.0 | 3.17 Comm | 0.46596 | 0.46596 | 0.46596 | 0.0 | 2.42 Output | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.09 Modify | 0.0025976 | 0.0025976 | 0.0025976 | 0.0 | 0.01 Other | | 0.9043 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479640 -235.7093 -235.7093 -84.074949 84.177632 3.4151627 -339.81764 -235.7093 0 479700 -235.71248 -235.71248 -7.0677049 -15.459245 3.7846627 -9.5285328 -235.71248 0 479800 -235.71258 -235.71258 -1.4181125 -1.5276033 -0.93594215 -1.7907921 -235.71258 0 479900 -235.71258 -235.71258 -0.18425553 -0.10691493 -0.22301209 -0.22283957 -235.71258 0 480000 -235.71258 -235.71258 -0.088255848 0.065638416 -0.31884575 -0.011560205 -235.71258 0 480100 -235.71258 -235.71258 -0.023216667 0.026376362 -0.053385908 -0.042640455 -235.71258 0 480200 -235.71258 -235.71258 -0.020170611 -0.069782258 -0.0030036477 0.012274071 -235.71258 0 480300 -235.71258 -235.71258 -0.0062822279 0.010028029 -0.015411503 -0.013463209 -235.71258 0 480400 -235.71258 -235.71258 0.0011942251 -0.0042531349 0.0046394375 0.0031963727 -235.71258 0 480500 -235.71258 -235.71258 0.00043597048 0.0007340401 0.00048799773 8.5873607e-05 -235.71258 0 480600 -235.71258 -235.71258 2.4146322e-06 5.4746414e-06 -2.094331e-05 2.2712566e-05 -235.71258 0 480700 -235.71258 -235.71258 -8.1212583e-09 7.0223277e-07 -7.8966626e-07 6.306972e-08 -235.71258 0 480800 -235.71258 -235.71258 1.9580484e-10 3.065185e-09 -2.7409638e-09 2.6319332e-10 -235.71258 0 480855 -235.71258 -235.71258 -1.0004226e-09 6.7105046e-09 -5.8244257e-09 -3.8873469e-09 -235.71258 0 Loop time of 24.0525 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.70930368 -235.712577758 -235.712577758 Force two-norm initial, final = 0.782942 2.40596e-11 Force max component initial, final = 0.74037 1.4614e-11 Final line search alpha, max atom move = 1 1.4614e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.575 | 21.575 | 21.575 | 0.0 | 89.70 Neigh | 0.65862 | 0.65862 | 0.65862 | 0.0 | 2.74 Comm | 0.45269 | 0.45269 | 0.45269 | 0.0 | 1.88 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.00 Modify | 0.0034406 | 0.0034406 | 0.0034406 | 0.0 | 0.01 Other | | 1.362 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 480855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480855 -235.77675 -235.77675 -64.79659 48.650476 16.708738 -259.74899 -235.77675 0 480900 -235.77859 -235.77859 14.14485 -17.516778 19.787055 40.164273 -235.77859 0 481000 -235.77869 -235.77869 0.2127945 0.21473458 0.17271042 0.25093849 -235.77869 0 481100 -235.77869 -235.77869 1.8493286 0.44562996 1.2363328 3.866023 -235.77869 0 481200 -235.77869 -235.77869 0.068324006 0.036806604 0.045723732 0.12244168 -235.77869 0 481300 -235.77869 -235.77869 0.040627956 0.17936224 -0.16130712 0.10382874 -235.77869 0 481355 -235.77869 -235.77869 0.011911263 0.031568079 -0.01510047 0.01926618 -235.77869 0 Loop time of 10.3182 on 1 procs for 500 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.776746782 -235.778687108 -235.778687108 Force two-norm initial, final = 0.592691 0.000100307 Force max component initial, final = 0.56579 6.8741e-05 Final line search alpha, max atom move = 1 6.8741e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7974 | 8.7974 | 8.7974 | 0.0 | 85.26 Neigh | 0.65049 | 0.65049 | 0.65049 | 0.0 | 6.30 Comm | 0.28017 | 0.28017 | 0.28017 | 0.0 | 2.72 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.17 Other | | 0.5723 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 481355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481355 -235.8173 -235.8173 -38.616247 5.6687266 32.240443 -153.75791 -235.8173 0 481400 -235.81797 -235.81797 9.7920717 12.653685 11.713043 5.009487 -235.81797 0 481500 -235.81799 -235.81799 -0.35510364 -1.9741184 0.54816956 0.3606379 -235.81799 0 481600 -235.818 -235.818 0.2843657 0.16121659 -0.21596868 0.90784921 -235.818 0 481700 -235.818 -235.818 -0.11076543 0.043117359 -0.011046679 -0.36436698 -235.818 0 481800 -235.818 -235.818 -0.039591794 -0.055736316 0.01649087 -0.079529936 -235.818 0 481900 -235.818 -235.818 -0.0057227361 -0.010616241 0.044928078 -0.051480045 -235.818 0 482000 -235.818 -235.818 0.010445338 0.033008817 -0.025714637 0.024041834 -235.818 0 482100 -235.818 -235.818 -0.021740255 -0.023804447 -0.024358027 -0.017058292 -235.818 0 482159 -235.818 -235.818 0.01597477 0.022165897 3.3377886e-05 0.025725035 -235.818 0 Loop time of 16.183 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.817295352 -235.818000135 -235.818000135 Force two-norm initial, final = 0.352254 9.50217e-05 Force max component initial, final = 0.33486 5.60292e-05 Final line search alpha, max atom move = 1 5.60292e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 87.11 Neigh | 0.74346 | 0.74346 | 0.74346 | 0.0 | 4.59 Comm | 0.31669 | 0.31669 | 0.31669 | 0.0 | 1.96 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.01 Other | | 1.024 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 482159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482159 -235.82679 -235.82679 -8.8820055 -41.550716 48.47797 -33.573271 -235.82679 0 482200 -235.82686 -235.82686 1.2315185 2.4368993 1.2756344 -0.017978307 -235.82686 0 482300 -235.82686 -235.82686 -0.39937099 -1.1495594 0.78493642 -0.83349001 -235.82686 0 482400 -235.82686 -235.82686 -0.15898824 -0.5182444 0.23989427 -0.1986146 -235.82686 0 482500 -235.82686 -235.82686 -0.076665693 0.014105176 -0.6445186 0.40041634 -235.82686 0 482600 -235.82686 -235.82686 -0.012396515 -0.051711577 -0.042332488 0.056854521 -235.82686 0 482700 -235.82686 -235.82686 -0.10304178 -0.13746632 -0.057502573 -0.11415645 -235.82686 0 482800 -235.82686 -235.82686 0.0035241647 0.0061118664 0.0088515703 -0.0043909426 -235.82686 0 482851 -235.82686 -235.82686 0.00079938604 0.00092348275 -0.00059106471 0.0020657401 -235.82686 0 Loop time of 13.7204 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.826786522 -235.82686053 -235.82686053 Force two-norm initial, final = 0.159183 6.76668e-06 Force max component initial, final = 0.105567 4.49846e-06 Final line search alpha, max atom move = 1 4.49846e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.447 | 12.447 | 12.447 | 0.0 | 90.72 Neigh | 0.26732 | 0.26732 | 0.26732 | 0.0 | 1.95 Comm | 0.286 | 0.286 | 0.286 | 0.0 | 2.08 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.13 Other | | 0.7011 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 482851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482851 -235.80556 -235.80556 21.286511 -85.985478 63.192625 86.652386 -235.80556 0 482900 -235.80581 -235.80581 -0.10795679 -1.9588104 -0.5804995 2.2154395 -235.80581 0 483000 -235.80582 -235.80582 -1.1051136 -1.1783784 0.69842195 -2.8353844 -235.80582 0 483100 -235.80582 -235.80582 0.40061233 0.68495152 0.52041553 -0.0035300421 -235.80582 0 483200 -235.80582 -235.80582 0.014300537 1.0741341 -0.30905944 -0.72217305 -235.80582 0 483300 -235.80582 -235.80582 0.093831168 0.063757463 0.075483379 0.14225266 -235.80582 0 483400 -235.80582 -235.80582 0.0192907 -0.034542149 0.021584529 0.07082972 -235.80582 0 483500 -235.80582 -235.80582 -0.0012218902 -0.046475847 -0.0085388108 0.051348988 -235.80582 0 483600 -235.80582 -235.80582 -0.023730251 -0.10311438 0.018649964 0.013273666 -235.80582 0 483700 -235.80582 -235.80582 -2.34204e-06 -2.8593203e-05 -1.744928e-05 3.9016363e-05 -235.80582 0 483795 -235.80582 -235.80582 4.8258733e-09 -5.5580398e-08 3.6092101e-08 3.3965917e-08 -235.80582 0 Loop time of 18.5486 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.805559622 -235.805819995 -235.805819995 Force two-norm initial, final = 0.303253 6.50184e-10 Force max component initial, final = 0.188692 1.85901e-10 Final line search alpha, max atom move = 1 1.85901e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.884 | 16.884 | 16.884 | 0.0 | 91.02 Neigh | 0.28452 | 0.28452 | 0.28452 | 0.0 | 1.53 Comm | 0.44088 | 0.44088 | 0.44088 | 0.0 | 2.38 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.018936 | 0.018936 | 0.018936 | 0.0 | 0.10 Other | | 0.9201 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 483795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483795 -235.7584 -235.7584 47.481662 -122.95202 73.882619 191.51438 -235.7584 0 483800 -235.7591 -235.7591 8.7671761 -8.2018162 -29.815475 64.318819 -235.7591 0 483900 -235.75944 -235.75944 -1.4540418 -2.263606 -2.8384303 0.73991089 -235.75944 0 484000 -235.75945 -235.75945 -0.074198419 0.15438143 -0.226917 -0.15005969 -235.75945 0 484100 -235.75945 -235.75945 0.49029401 0.028904088 0.81217404 0.6298039 -235.75945 0 484200 -235.75945 -235.75945 0.075777485 0.11889482 -0.015765113 0.12420274 -235.75945 0 484300 -235.75945 -235.75945 -0.0040910159 -0.0018128518 -0.0076130205 -0.0028471755 -235.75945 0 484348 -235.75945 -235.75945 -0.0011376588 -0.00099434877 -0.0019298605 -0.00048876702 -235.75945 0 Loop time of 11.0199 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.758397973 -235.759451782 -235.759451782 Force two-norm initial, final = 0.530868 5.83595e-06 Force max component initial, final = 0.417059 4.20252e-06 Final line search alpha, max atom move = 1 4.20252e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9446 | 9.9446 | 9.9446 | 0.0 | 90.24 Neigh | 0.35721 | 0.35721 | 0.35721 | 0.0 | 3.24 Comm | 0.16651 | 0.16651 | 0.16651 | 0.0 | 1.51 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.01 Other | | 0.5498 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 484348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484348 -235.69295 -235.69295 66.41487 -148.51266 78.920101 268.83716 -235.69295 0 484400 -235.69485 -235.69485 -3.0830004 -0.4556205 -1.5328717 -7.2605091 -235.69485 0 484500 -235.69492 -235.69492 -0.30014488 0.46189057 -1.3356163 -0.02670893 -235.69492 0 484600 -235.69492 -235.69492 0.044852128 -0.16660483 0.47789739 -0.17673617 -235.69492 0 484700 -235.69492 -235.69492 -0.57805229 -0.93346971 -0.16870088 -0.63198629 -235.69492 0 484800 -235.69492 -235.69492 0.13178679 0.0014008897 0.15723248 0.23672701 -235.69492 0 484900 -235.69492 -235.69492 0.1146345 0.18655695 0.09117778 0.066168784 -235.69492 0 485000 -235.69492 -235.69492 0.058049886 0.081377441 0.043163604 0.049608614 -235.69492 0 485100 -235.69492 -235.69492 -0.00025325217 -0.00053016924 -0.0023004534 0.0020708661 -235.69492 0 485200 -235.69492 -235.69492 -2.8675658e-06 -9.4906766e-06 2.7447715e-06 -1.8567924e-06 -235.69492 0 485300 -235.69492 -235.69492 -3.5521265e-08 -2.570636e-08 -4.0844749e-08 -4.0012686e-08 -235.69492 0 485400 -235.69492 -235.69492 5.6028507e-10 -4.8202302e-10 3.4186048e-11 2.1286922e-09 -235.69492 0 485410 -235.69492 -235.69492 9.9517902e-10 3.2885998e-10 1.1945303e-09 1.4621467e-09 -235.69492 0 Loop time of 21.0818 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.69294646 -235.694923787 -235.694923787 Force two-norm initial, final = 0.704949 5.85613e-12 Force max component initial, final = 0.585515 3.18411e-12 Final line search alpha, max atom move = 1 3.18411e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 87.86 Neigh | 0.69338 | 0.69338 | 0.69338 | 0.0 | 3.29 Comm | 0.52255 | 0.52255 | 0.52255 | 0.0 | 2.48 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.035269 | 0.035269 | 0.035269 | 0.0 | 0.17 Other | | 1.307 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485410 -235.64106 -235.64106 54.616581 2.7016726 -56.547155 217.69522 -235.64106 0 485500 -235.6423 -235.6423 -1.4422436 0.054401721 -2.5791656 -1.801967 -235.6423 0 485600 -235.64231 -235.64231 -0.68163257 -0.81157496 -0.27952529 -0.95379747 -235.64231 0 485700 -235.64231 -235.64231 -0.14854933 0.42968492 -0.383149 -0.49218393 -235.64231 0 485800 -235.64231 -235.64231 0.0011767308 0.1145056 -0.076909394 -0.034066015 -235.64231 0 485900 -235.64231 -235.64231 -0.015775785 -0.10245908 0.052187115 0.0029446137 -235.64231 0 486000 -235.64231 -235.64231 0.00092226225 -0.030786474 0.023429489 0.010123771 -235.64231 0 486100 -235.64231 -235.64231 0.0046701944 0.0060466588 -0.0085772984 0.016541223 -235.64231 0 486200 -235.64231 -235.64231 -0.00079817492 -0.00069305583 -0.00045322309 -0.0012482458 -235.64231 0 486300 -235.64231 -235.64231 -1.8187518e-07 -1.620596e-07 -1.9597378e-07 -1.8759215e-07 -235.64231 0 486400 -235.64231 -235.64231 -2.0612336e-09 3.3729948e-11 -2.5681964e-09 -3.6492344e-09 -235.64231 0 486500 -235.64231 -235.64231 3.4384321e-10 6.6526608e-10 4.2920882e-10 -6.2945265e-11 -235.64231 0 486502 -235.64231 -235.64231 -2.2525724e-11 -2.2121923e-09 3.1561654e-09 -1.0115503e-09 -235.64231 0 Loop time of 21.5247 on 1 procs for 1092 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.641061852 -235.64231128 -235.64231128 Force two-norm initial, final = 0.503001 8.78191e-12 Force max component initial, final = 0.474211 6.87672e-12 Final line search alpha, max atom move = 1 6.87672e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.517 | 19.517 | 19.517 | 0.0 | 90.67 Neigh | 0.42786 | 0.42786 | 0.42786 | 0.0 | 1.99 Comm | 0.31575 | 0.31575 | 0.31575 | 0.0 | 1.47 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.019209 | 0.019209 | 0.019209 | 0.0 | 0.09 Other | | 1.244 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486502 -235.55756 -235.55756 85.405352 -154.85603 63.21521 347.85688 -235.55756 0 486600 -235.56067 -235.56067 -0.87863067 3.5605593 -3.1088143 -3.087637 -235.56067 0 486700 -235.56069 -235.56069 -0.56147813 -1.3467555 -0.69163851 0.35395965 -235.56069 0 486800 -235.56069 -235.56069 0.69259794 0.36928923 1.2296153 0.47888933 -235.56069 0 486900 -235.56069 -235.56069 -0.20761869 -0.18610111 -0.18000201 -0.25675296 -235.56069 0 487000 -235.56069 -235.56069 -0.033196256 -0.040299049 -0.085271113 0.025981394 -235.56069 0 487100 -235.56069 -235.56069 -0.059804511 -0.029109164 -0.087657975 -0.062646394 -235.56069 0 487200 -235.56069 -235.56069 0.020035667 0.0052896298 0.020859306 0.033958065 -235.56069 0 487300 -235.56069 -235.56069 -0.0011254315 -0.0023471178 -0.0017554409 0.00072626427 -235.56069 0 487368 -235.56069 -235.56069 0.0026919479 0.0094768783 7.1280224e-05 -0.0014723148 -235.56069 0 Loop time of 17.3589 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.557561105 -235.560693336 -235.560693336 Force two-norm initial, final = 0.860077 2.09844e-05 Force max component initial, final = 0.757854 2.06569e-05 Final line search alpha, max atom move = 1 2.06569e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.247 | 15.247 | 15.247 | 0.0 | 87.83 Neigh | 0.76753 | 0.76753 | 0.76753 | 0.0 | 4.42 Comm | 0.29258 | 0.29258 | 0.29258 | 0.0 | 1.69 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0022151 | 0.0022151 | 0.0022151 | 0.0 | 0.01 Other | | 1.049 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 487368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487368 -235.47534 -235.47534 86.877229 -154.19036 60.18181 354.64024 -235.47534 0 487400 -235.47823 -235.47823 -11.224053 -4.595369 -22.852345 -6.2244455 -235.47823 0 487500 -235.47852 -235.47852 1.0702246 1.3141011 1.1448155 0.75175719 -235.47852 0 487600 -235.47852 -235.47852 0.24677091 0.13388294 0.30293226 0.30349755 -235.47852 0 487700 -235.47852 -235.47852 0.040505716 -0.01836379 -0.12961522 0.26949616 -235.47852 0 487800 -235.47852 -235.47852 0.022428942 0.027075889 0.15984423 -0.11963329 -235.47852 0 487900 -235.47852 -235.47852 0.025331701 0.025013444 0.025635168 0.02534649 -235.47852 0 488000 -235.47852 -235.47852 -0.010955571 -0.04400267 -0.064357132 0.075493088 -235.47852 0 488100 -235.47852 -235.47852 -6.2760273e-05 8.6135402e-05 -0.00015198327 -0.00012243295 -235.47852 0 488106 -235.47852 -235.47852 -0.00031228951 -0.00029063719 -0.00034914457 -0.00029708678 -235.47852 0 Loop time of 14.9378 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475343405 -235.478521647 -235.478521647 Force two-norm initial, final = 0.872147 2.99868e-06 Force max component initial, final = 0.77281 7.60922e-07 Final line search alpha, max atom move = 1 7.60922e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 87.10 Neigh | 0.73295 | 0.73295 | 0.73295 | 0.0 | 4.91 Comm | 0.49879 | 0.49879 | 0.49879 | 0.0 | 3.34 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 0.6929 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488106 -235.39879 -235.39879 82.064449 -143.30313 54.399649 335.09683 -235.39879 0 488200 -235.40157 -235.40157 0.68953778 1.9466135 0.19721025 -0.075210458 -235.40157 0 488300 -235.40158 -235.40158 -0.1010475 -0.26049411 -0.13953922 0.096890814 -235.40158 0 488400 -235.40158 -235.40158 0.024917165 -0.19922674 0.045589858 0.22838838 -235.40158 0 488500 -235.40158 -235.40158 0.010290789 0.34105756 0.14620576 -0.45639096 -235.40158 0 488600 -235.40158 -235.40158 0.095110062 0.096964132 0.092622535 0.095743519 -235.40158 0 488700 -235.40158 -235.40158 -0.019289406 -0.03364014 -0.081913695 0.057685617 -235.40158 0 488800 -235.40158 -235.40158 0.0035249956 -0.015544906 -0.0072654843 0.033385377 -235.40158 0 488900 -235.40158 -235.40158 0.0038916135 0.011352746 -0.00045785075 0.00077994574 -235.40158 0 489000 -235.40158 -235.40158 0.0013208135 -0.00024335324 0.0009891932 0.0032166006 -235.40158 0 489100 -235.40158 -235.40158 4.7668395e-05 0.00018959949 3.809917e-05 -8.4693471e-05 -235.40158 0 489200 -235.40158 -235.40158 -3.9648018e-07 -2.3709579e-07 -2.5007598e-07 -7.0226877e-07 -235.40158 0 489300 -235.40158 -235.40158 -3.561688e-12 3.0424693e-10 5.7689899e-10 -8.9183098e-10 -235.40158 0 489400 -235.40158 -235.40158 -3.7428201e-09 4.0643044e-09 -5.7208126e-09 -9.5719522e-09 -235.40158 0 Loop time of 25.7365 on 1 procs for 1294 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.398790396 -235.4015821 -235.4015821 Force two-norm initial, final = 0.821222 2.64294e-11 Force max component initial, final = 0.730397 2.08615e-11 Final line search alpha, max atom move = 1 2.08615e-11 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.138 | 23.138 | 23.138 | 0.0 | 89.90 Neigh | 0.57441 | 0.57441 | 0.57441 | 0.0 | 2.23 Comm | 0.70348 | 0.70348 | 0.70348 | 0.0 | 2.73 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.019912 | 0.019912 | 0.019912 | 0.0 | 0.08 Other | | 1.3 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489400 -235.33206 -235.33206 71.811977 -125.31134 45.902644 294.84463 -235.33206 0 489500 -235.33418 -235.33418 -2.5688274 -2.3923106 -3.0026233 -2.3115483 -235.33418 0 489600 -235.3342 -235.3342 -0.23377051 -0.10102637 -0.37604423 -0.22424093 -235.3342 0 489700 -235.3342 -235.3342 0.21781722 0.33259432 -0.034846313 0.35570367 -235.3342 0 489800 -235.3342 -235.3342 -0.15621753 -0.01175772 -0.31100147 -0.14589339 -235.3342 0 489900 -235.3342 -235.3342 -0.072546936 -0.052552327 -0.032025753 -0.13306273 -235.3342 0 490000 -235.3342 -235.3342 -0.012201984 -0.02200061 -0.025225955 0.010620613 -235.3342 0 490100 -235.3342 -235.3342 0.011469504 -0.0026100293 -0.009230054 0.046248597 -235.3342 0 490200 -235.3342 -235.3342 -0.0065442156 0.0016915753 0.0034234304 -0.024747652 -235.3342 0 490300 -235.3342 -235.3342 0.00091199445 0.0045843698 0.005836165 -0.0076845514 -235.3342 0 490400 -235.3342 -235.3342 0.012690069 0.01797192 0.021607588 -0.001509301 -235.3342 0 490500 -235.3342 -235.3342 0.00066832442 0.0010589795 0.00022555946 0.00072043426 -235.3342 0 490600 -235.3342 -235.3342 -1.6361613e-07 8.1230623e-07 -1.7172652e-06 4.1411057e-07 -235.3342 0 490700 -235.3342 -235.3342 -3.6307681e-09 2.3792835e-09 -4.1537066e-09 -9.1178813e-09 -235.3342 0 490728 -235.3342 -235.3342 8.7376667e-09 4.4129321e-09 1.2364894e-08 9.4351737e-09 -235.3342 0 Loop time of 26.9557 on 1 procs for 1328 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 = -235.33205728 -235.334198931 -235.334198931 Force two-norm initial, final = 0.72133 3.65141e-11 Force max component initial, final = 0.642809 2.69607e-11 Final line search alpha, max atom move = 1 2.69607e-11 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.17 | 24.17 | 24.17 | 0.0 | 89.67 Neigh | 0.69733 | 0.69733 | 0.69733 | 0.0 | 2.59 Comm | 0.52165 | 0.52165 | 0.52165 | 0.0 | 1.94 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.0043001 | 0.0043001 | 0.0043001 | 0.0 | 0.02 Other | | 1.561 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 490728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490728 -235.27799 -235.27799 58.55285 -100.87963 36.34209 240.19609 -235.27799 0 490800 -235.27935 -235.27935 1.7456656 12.262814 -5.7859819 -1.2398351 -235.27935 0 490900 -235.2794 -235.2794 2.5038086 -3.7001289 3.2518974 7.9596573 -235.2794 0 491000 -235.27941 -235.27941 0.053456727 0.20348521 0.25928645 -0.30240149 -235.27941 0 491100 -235.27941 -235.27941 0.18800876 -0.5972207 0.80898337 0.35226361 -235.27941 0 491200 -235.27941 -235.27941 0.064743269 0.15937861 0.089348768 -0.054497571 -235.27941 0 491300 -235.27941 -235.27941 0.03311987 0.019982824 0.0066739561 0.072702831 -235.27941 0 491400 -235.27941 -235.27941 -0.020346835 -0.0061732734 -0.012768194 -0.042099039 -235.27941 0 491500 -235.27941 -235.27941 0.002282398 0.0074614667 0.0018133247 -0.0024275975 -235.27941 0 491600 -235.27941 -235.27941 -0.0012195692 -0.00056391268 -0.0019398252 -0.0011549698 -235.27941 0 491700 -235.27941 -235.27941 0.00010405106 0.00026170126 -0.00016084413 0.00021129605 -235.27941 0 491800 -235.27941 -235.27941 -4.5270382e-08 -9.9886308e-07 1.0412881e-06 -1.7823622e-07 -235.27941 0 491900 -235.27941 -235.27941 -7.1906789e-08 -1.4662365e-07 -1.1059412e-07 4.1497405e-08 -235.27941 0 492000 -235.27941 -235.27941 8.3995131e-11 -8.440009e-11 6.1153298e-10 -2.751475e-10 -235.27941 0 492039 -235.27941 -235.27941 8.5415376e-11 1.6597117e-10 -1.1239917e-09 1.2142666e-09 -235.27941 0 Loop time of 27.233 on 1 procs for 1311 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 = -235.277992388 -235.279410148 -235.279410148 Force two-norm initial, final = 0.586368 4.21797e-12 Force max component initial, final = 0.523775 2.64769e-12 Final line search alpha, max atom move = 1 2.64769e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.118 | 24.118 | 24.118 | 0.0 | 88.56 Neigh | 1.1377 | 1.1377 | 1.1377 | 0.0 | 4.18 Comm | 0.52312 | 0.52312 | 0.52312 | 0.0 | 1.92 Output | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.00 Modify | 0.020225 | 0.020225 | 0.020225 | 0.0 | 0.07 Other | | 1.433 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 156 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 : 492039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492039 -235.23848 -235.23848 42.422977 -74.092068 26.469905 174.89109 -235.23848 0 492100 -235.2392 -235.2392 -12.842917 -15.138844 -7.2482453 -16.141663 -235.2392 0 492200 -235.23924 -235.23924 -0.19093812 -0.11926646 -0.18212168 -0.27142623 -235.23924 0 492300 -235.23924 -235.23924 -0.28572432 -0.30155573 -0.22736886 -0.32824836 -235.23924 0 492400 -235.23924 -235.23924 -0.11172211 -0.13206975 -0.024399282 -0.1786973 -235.23924 0 492500 -235.23924 -235.23924 0.015335773 0.0035888223 -0.036393788 0.078812285 -235.23924 0 492600 -235.23924 -235.23924 0.0056587073 -0.00030279265 0.011120122 0.0061587925 -235.23924 0 492700 -235.23924 -235.23924 -0.0015744241 -0.00022614175 0.00030619135 -0.0048033219 -235.23924 0 492800 -235.23924 -235.23924 -0.0034230707 -0.003959157 -0.0044779766 -0.0018320786 -235.23924 0 492900 -235.23924 -235.23924 -0.0019907398 -0.0010541211 -0.0015242073 -0.003393891 -235.23924 0 493000 -235.23924 -235.23924 4.2669817e-05 0.00020141146 0.00060593079 -0.0006793328 -235.23924 0 493100 -235.23924 -235.23924 4.7319651e-08 -4.0363672e-06 7.4953569e-06 -3.3170307e-06 -235.23924 0 493200 -235.23924 -235.23924 1.0769351e-08 4.4906542e-09 8.9924477e-09 1.882495e-08 -235.23924 0 493296 -235.23924 -235.23924 1.4653896e-09 -2.7231982e-09 -7.8786438e-10 7.9072313e-09 -235.23924 0 Loop time of 25.8974 on 1 procs for 1257 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 = -235.238477947 -235.239242155 -235.239242155 Force two-norm initial, final = 0.427651 2.58172e-11 Force max component initial, final = 0.381436 1.72449e-11 Final line search alpha, max atom move = 1 1.72449e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.861 | 22.861 | 22.861 | 0.0 | 88.27 Neigh | 0.99038 | 0.99038 | 0.99038 | 0.0 | 3.82 Comm | 0.56446 | 0.56446 | 0.56446 | 0.0 | 2.18 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.00 Modify | 0.0033395 | 0.0033395 | 0.0033395 | 0.0 | 0.01 Other | | 1.478 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493296 -235.21466 -235.21466 25.310811 -45.114269 15.058063 105.98864 -235.21466 0 493300 -235.21478 -235.21478 44.616874 69.525123 -83.57881 147.90431 -235.21478 0 493400 -235.21494 -235.21494 1.7943258 2.2639693 0.1765414 2.9424667 -235.21494 0 493500 -235.21494 -235.21494 -0.18821659 0.15264335 -0.028661202 -0.68863192 -235.21494 0 493600 -235.21494 -235.21494 -0.90381212 -0.97802411 0.12454809 -1.8579603 -235.21494 0 493700 -235.21494 -235.21494 0.12537012 0.15279795 -0.088394861 0.31170726 -235.21494 0 493800 -235.21494 -235.21494 -0.011752062 0.038341568 -0.021975795 -0.05162196 -235.21494 0 493900 -235.21494 -235.21494 0.043321121 0.062390927 0.034627019 0.032945416 -235.21494 0 494000 -235.21494 -235.21494 -0.0020840749 -0.003380217 -0.0036328841 0.00076087635 -235.21494 0 494100 -235.21494 -235.21494 0.0024367979 -0.010625979 0.017410514 0.00052585892 -235.21494 0 494200 -235.21494 -235.21494 -0.0076117436 -0.010160584 0.0030282753 -0.015702922 -235.21494 0 494300 -235.21494 -235.21494 -0.00015207029 0.0038469558 -0.0043090197 5.8530535e-06 -235.21494 0 494350 -235.21494 -235.21494 -0.0003367388 -0.0001781458 2.6387379e-05 -0.00085845798 -235.21494 0 Loop time of 21.2885 on 1 procs for 1054 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.21465823 -235.214944208 -235.214944208 Force two-norm initial, final = 0.25915 2.56913e-06 Force max component initial, final = 0.23119 1.8725e-06 Final line search alpha, max atom move = 0.5 9.3625e-07 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.469 | 19.469 | 19.469 | 0.0 | 91.45 Neigh | 0.43403 | 0.43403 | 0.43403 | 0.0 | 2.04 Comm | 0.23576 | 0.23576 | 0.23576 | 0.0 | 1.11 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.0028186 | 0.0028186 | 0.0028186 | 0.0 | 0.01 Other | | 1.147 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494350 -235.20716 -235.20716 8.3421517 -14.668007 4.8473343 34.847128 -235.20716 0 494400 -235.2072 -235.2072 0.8740198 0.19369814 1.2240095 1.2043517 -235.2072 0 494500 -235.2072 -235.2072 -0.44762696 -0.59475909 -0.23368117 -0.51444061 -235.2072 0 494600 -235.2072 -235.2072 0.30624612 0.32131491 0.19303161 0.40439182 -235.2072 0 494700 -235.2072 -235.2072 -0.080187359 -0.07077381 -0.04920903 -0.12057924 -235.2072 0 494761 -235.2072 -235.2072 -0.00070024016 -0.0013458642 -0.0028348395 0.0020799831 -235.2072 0 Loop time of 8.35282 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 = -235.207160006 -235.207198079 -235.207198079 Force two-norm initial, final = 0.0854746 2.62862e-05 Force max component initial, final = 0.0760177 6.1842e-06 Final line search alpha, max atom move = 1 6.1842e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5998 | 7.5998 | 7.5998 | 0.0 | 90.98 Neigh | 0.15461 | 0.15461 | 0.15461 | 0.0 | 1.85 Comm | 0.21877 | 0.21877 | 0.21877 | 0.0 | 2.62 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.02 Other | | 0.3781 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 494761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494761 -235.21616 -235.21616 -10.197146 15.897888 -5.7990125 -40.690313 -235.21616 0 494800 -235.2162 -235.2162 0.29331808 -2.3522785 -1.0977744 4.3300072 -235.2162 0 494900 -235.2162 -235.2162 -0.094497577 0.13740819 0.33353535 -0.75443626 -235.2162 0 495000 -235.2162 -235.2162 -0.040375628 -0.029844222 -0.050844194 -0.040438469 -235.2162 0 495100 -235.2162 -235.2162 0.0019437581 -0.067999032 0.12812085 -0.05429054 -235.2162 0 495200 -235.2162 -235.2162 0.020479622 0.037044812 -0.040884589 0.065278644 -235.2162 0 495300 -235.2162 -235.2162 -0.011202708 0.011708002 -0.050256747 0.0049406218 -235.2162 0 495400 -235.2162 -235.2162 0.007902345 0.012089009 0.0047646316 0.0068533944 -235.2162 0 495500 -235.2162 -235.2162 0.008599411 0.0097686493 0.010256344 0.0057732394 -235.2162 0 495519 -235.2162 -235.2162 -0.0046704419 -0.023511631 -0.0049754452 0.014475751 -235.2162 0 Loop time of 15.2834 on 1 procs for 758 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 = -235.216155177 -235.216203576 -235.216203576 Force two-norm initial, final = 0.0986055 6.14737e-05 Force max component initial, final = 0.0887667 5.12877e-05 Final line search alpha, max atom move = 1 5.12877e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.897 | 13.897 | 13.897 | 0.0 | 90.93 Neigh | 0.19687 | 0.19687 | 0.19687 | 0.0 | 1.29 Comm | 0.35783 | 0.35783 | 0.35783 | 0.0 | 2.34 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 0.01 Other | | 0.8288 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 495519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495519 -235.24141 -235.24141 -25.827486 46.281352 -15.606085 -108.15772 -235.24141 0 495600 -235.24171 -235.24171 -0.23178606 -0.21674269 -0.63776755 0.15915207 -235.24171 0 495700 -235.24172 -235.24172 -0.46592351 0.13603696 -0.081179396 -1.4526281 -235.24172 0 495800 -235.24172 -235.24172 0.2031386 0.42262157 0.14569493 0.041099296 -235.24172 0 495900 -235.24172 -235.24172 0.05260876 0.050916398 0.0042809267 0.10262896 -235.24172 0 496000 -235.24172 -235.24172 0.0070887323 0.0147664 -0.0029364672 0.0094362647 -235.24172 0 496100 -235.24172 -235.24172 0.00047197969 -0.00040118469 -0.0007135366 0.0025306603 -235.24172 0 496121 -235.24172 -235.24172 -0.00013773976 2.0164475e-05 0.00021568114 -0.00064906491 -235.24172 0 Loop time of 12.3 on 1 procs for 602 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 = -235.241408435 -235.24171612 -235.24171612 Force two-norm initial, final = 0.264747 2.19668e-06 Force max component initial, final = 0.235938 1.41592e-06 Final line search alpha, max atom move = 1 1.41592e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.952 | 10.952 | 10.952 | 0.0 | 89.04 Neigh | 0.35801 | 0.35801 | 0.35801 | 0.0 | 2.91 Comm | 0.28483 | 0.28483 | 0.28483 | 0.0 | 2.32 Output | 0.016551 | 0.016551 | 0.016551 | 0.0 | 0.13 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.01 Other | | 0.6872 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 496121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496121 -235.28224 -235.28224 -43.232192 72.886904 -26.634465 -175.94901 -235.28224 0 496200 -235.28302 -235.28302 -1.9637842 -4.9525501 -0.83348743 -0.1053151 -235.28302 0 496300 -235.28303 -235.28303 -0.59439916 -0.51734427 -0.59775738 -0.66809583 -235.28303 0 496400 -235.28303 -235.28303 0.027333387 0.00063900318 0.013080487 0.06828067 -235.28303 0 496500 -235.28303 -235.28303 -0.0067277415 -0.0054130431 -0.025401277 0.010631096 -235.28303 0 496600 -235.28303 -235.28303 0.021250991 0.020326618 0.031447877 0.011978476 -235.28303 0 496700 -235.28303 -235.28303 -0.0041496984 -0.015208832 -0.015952867 0.018712603 -235.28303 0 496800 -235.28303 -235.28303 0.026465432 0.015325486 0.049164464 0.014906348 -235.28303 0 496900 -235.28303 -235.28303 0.0022722309 0.0025018034 0.0021873694 0.0021275199 -235.28303 0 497000 -235.28303 -235.28303 0.00020649871 -0.00028314488 -0.00082370223 0.0017263433 -235.28303 0 497100 -235.28303 -235.28303 -0.00013217745 -0.00010326043 -0.00022320359 -7.0068331e-05 -235.28303 0 497122 -235.28303 -235.28303 2.5103552e-05 3.7094738e-05 3.9052247e-05 -8.3632787e-07 -235.28303 0 Loop time of 20.3908 on 1 procs for 1001 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 = -235.282241785 -235.2830331 -235.2830331 Force two-norm initial, final = 0.428644 1.1894e-07 Force max component initial, final = 0.383789 8.51756e-08 Final line search alpha, max atom move = 1 8.51756e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.384 | 18.384 | 18.384 | 0.0 | 90.16 Neigh | 0.47394 | 0.47394 | 0.47394 | 0.0 | 2.32 Comm | 0.49946 | 0.49946 | 0.49946 | 0.0 | 2.45 Output | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.08 Modify | 0.0026534 | 0.0026534 | 0.0026534 | 0.0 | 0.01 Other | | 1.014 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497122 -235.33742 -235.33742 -57.761431 97.546245 -35.868733 -234.9618 -235.33742 0 497200 -235.33883 -235.33883 -3.4855606 -4.6342345 -1.5074348 -4.3150124 -235.33883 0 497300 -235.33885 -235.33885 -0.87593083 -0.84432773 -0.54778558 -1.2356792 -235.33885 0 497400 -235.33885 -235.33885 0.12890576 0.32776426 -0.055213224 0.11416625 -235.33885 0 497500 -235.33885 -235.33885 0.31495326 0.070544324 0.020733473 0.85358199 -235.33885 0 497600 -235.33885 -235.33885 -0.0027297475 -0.0042154776 -0.00068079993 -0.0032929649 -235.33885 0 497700 -235.33885 -235.33885 -0.000376077 -0.0011013388 2.6347593e-05 -5.3239776e-05 -235.33885 0 497800 -235.33885 -235.33885 4.8244591e-06 -2.4761141e-06 -3.3993444e-06 2.0348836e-05 -235.33885 0 497900 -235.33885 -235.33885 -1.1205505e-08 -1.7909023e-08 -5.4196387e-09 -1.0287853e-08 -235.33885 0 497976 -235.33885 -235.33885 -1.4592243e-09 -3.2407027e-09 -5.1477065e-09 4.0107363e-09 -235.33885 0 Loop time of 17.556 on 1 procs for 854 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 = -235.337421275 -235.338846783 -235.338846783 Force two-norm initial, final = 0.572613 4.0727e-11 Force max component initial, final = 0.512442 1.12257e-11 Final line search alpha, max atom move = 1 1.12257e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.791 | 15.791 | 15.791 | 0.0 | 89.95 Neigh | 0.35727 | 0.35727 | 0.35727 | 0.0 | 2.04 Comm | 0.42475 | 0.42475 | 0.42475 | 0.0 | 2.42 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0024865 | 0.0024865 | 0.0024865 | 0.0 | 0.01 Other | | 0.9797 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497976 -235.40496 -235.40496 -69.381496 119.23375 -44.22414 -283.1541 -235.40496 0 498000 -235.40681 -235.40681 -28.099951 -17.213052 8.6616738 -75.748473 -235.40681 0 498100 -235.40707 -235.40707 -0.27070883 -1.7940211 0.91041041 0.071484169 -235.40707 0 498200 -235.40707 -235.40707 -0.0017758222 0.7313187 -0.870899 0.13425283 -235.40707 0 498300 -235.40707 -235.40707 -0.10487337 -0.74516748 0.15099778 0.27954959 -235.40707 0 498400 -235.40707 -235.40707 -0.14028455 0.29611464 -0.42044378 -0.29652449 -235.40707 0 498500 -235.40707 -235.40707 -0.0037469273 -0.060545502 0.099852754 -0.050548033 -235.40707 0 498600 -235.40707 -235.40707 -0.031625613 -0.06000874 0.047470621 -0.08233872 -235.40707 0 498700 -235.40707 -235.40707 0.036476984 0.0072536361 0.06327174 0.038905575 -235.40707 0 498800 -235.40707 -235.40707 -0.0023252602 -0.028266824 0.013050295 0.0082407482 -235.40707 0 498900 -235.40707 -235.40707 -0.015334504 -0.034382567 -0.0015005288 -0.010120415 -235.40707 0 499000 -235.40707 -235.40707 0.011404937 0.0099780728 0.010969308 0.01326743 -235.40707 0 499002 -235.40707 -235.40707 -0.0080785963 -0.0025254475 -0.011387665 -0.010322676 -235.40707 0 Loop time of 21.2315 on 1 procs for 1026 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 = -235.404962674 -235.407069946 -235.407069946 Force two-norm initial, final = 0.691751 3.79315e-05 Force max component initial, final = 0.617438 2.48287e-05 Final line search alpha, max atom move = 1 2.48287e-05 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.086 | 19.086 | 19.086 | 0.0 | 89.90 Neigh | 0.6465 | 0.6465 | 0.6465 | 0.0 | 3.04 Comm | 0.51681 | 0.51681 | 0.51681 | 0.0 | 2.43 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.00 Modify | 0.0031562 | 0.0031562 | 0.0031562 | 0.0 | 0.01 Other | | 0.978 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 499002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499002 -235.48188 -235.48188 -77.890154 135.36915 -51.311737 -317.72787 -235.48188 0 499100 -235.48455 -235.48455 -16.042664 -19.304716 -16.207515 -12.615762 -235.48455 0 499200 -235.48458 -235.48458 -0.0565889 -0.25901916 -0.14565774 0.2349102 -235.48458 0 499300 -235.48458 -235.48458 -0.23147598 -0.26069438 -0.48836006 0.054626497 -235.48458 0 499400 -235.48458 -235.48458 -0.12894086 -0.33222883 -0.068500874 0.013907107 -235.48458 0 499500 -235.48458 -235.48458 -0.080367855 -0.071102002 -0.092567933 -0.07743363 -235.48458 0 499600 -235.48458 -235.48458 -0.04870425 -0.068838817 -0.035670247 -0.041603687 -235.48458 0 499700 -235.48458 -235.48458 -0.016238169 -0.01706765 -0.012886322 -0.018760536 -235.48458 0 499800 -235.48458 -235.48458 -0.00040955048 -0.00020585061 0.00038299118 -0.001405792 -235.48458 0 499900 -235.48458 -235.48458 -1.8963284e-07 7.0131897e-07 4.894662e-07 -1.7596837e-06 -235.48458 0 500000 -235.48458 -235.48458 -2.815675e-08 -5.7548194e-09 -4.1452307e-08 -3.7263124e-08 -235.48458 0 500100 -235.48458 -235.48458 -4.1000811e-11 -1.3455699e-09 8.6088875e-10 3.6167871e-10 -235.48458 0 500169 -235.48458 -235.48458 5.1088656e-09 1.900058e-10 6.6709503e-09 8.4656406e-09 -235.48458 0 Loop time of 24.2227 on 1 procs for 1167 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 = -235.481880456 -235.484583665 -235.484583665 Force two-norm initial, final = 0.778036 2.36261e-11 Force max component initial, final = 0.692684 1.8458e-11 Final line search alpha, max atom move = 1 1.8458e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.472 | 21.472 | 21.472 | 0.0 | 88.64 Neigh | 0.83767 | 0.83767 | 0.83767 | 0.0 | 3.46 Comm | 0.54878 | 0.54878 | 0.54878 | 0.0 | 2.27 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.0034826 | 0.0034826 | 0.0034826 | 0.0 | 0.01 Other | | 1.36 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 500169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500169 -235.56392 -235.56392 -81.445537 144.69048 -56.217135 -332.80995 -235.56392 0 500200 -235.56672 -235.56672 7.5588252 9.9997831 6.4454138 6.2312787 -235.56672 0 500300 -235.56694 -235.56694 -0.71452299 -1.2561046 1.0784729 -1.9659373 -235.56694 0 500400 -235.56696 -235.56696 -0.88721836 -2.264437 -1.4786479 1.0814298 -235.56696 0 500500 -235.56696 -235.56696 -0.36449883 -0.63800674 -0.064638974 -0.39085078 -235.56696 0 500600 -235.56696 -235.56696 -0.0346159 -0.031323241 -0.040397968 -0.032126491 -235.56696 0 500700 -235.56696 -235.56696 -0.0013324227 -0.0013416133 -0.0012525912 -0.0014030635 -235.56696 0 500783 -235.56696 -235.56696 0.00013486213 5.7885065e-05 0.00032450754 2.2193792e-05 -235.56696 0 Loop time of 13.456 on 1 procs for 614 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 = -235.563924008 -235.566960109 -235.566960109 Force two-norm initial, final = 0.818284 9.41517e-07 Force max component initial, final = 0.725396 7.07219e-07 Final line search alpha, max atom move = 1 7.07219e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.184 | 11.184 | 11.184 | 0.0 | 83.11 Neigh | 1.1241 | 1.1241 | 1.1241 | 0.0 | 8.35 Comm | 0.41086 | 0.41086 | 0.41086 | 0.0 | 3.05 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.01 Other | | 0.7352 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 142 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500783 -235.64533 -235.64533 -79.881819 144.47415 -59.051711 -325.0679 -235.64533 0 500800 -235.64785 -235.64785 6.5285008 11.648618 3.2357781 4.7011066 -235.64785 0 500900 -235.64827 -235.64827 -1.835097 17.456736 -16.499977 -6.4620499 -235.64827 0 501000 -235.64829 -235.64829 -0.47736943 -1.2504887 -0.41006008 0.22844047 -235.64829 0 501100 -235.64829 -235.64829 -0.0020550356 0.022327447 -0.010115339 -0.018377215 -235.64829 0 501200 -235.64829 -235.64829 0.014047935 -0.0022769351 0.020442563 0.023978176 -235.64829 0 501300 -235.64829 -235.64829 0.0084267309 -0.0093258809 0.012309935 0.022296139 -235.64829 0 501400 -235.64829 -235.64829 0.013507263 0.025066234 0.011864317 0.0035912378 -235.64829 0 501500 -235.64829 -235.64829 0.04611377 0.1589851 -0.055948105 0.035304312 -235.64829 0 501600 -235.64829 -235.64829 -0.0031575699 -0.0073760982 -0.0017222271 -0.00037438433 -235.64829 0 501700 -235.64829 -235.64829 -4.4964264e-07 2.2252856e-06 1.8531864e-06 -5.4274e-06 -235.64829 0 501800 -235.64829 -235.64829 -1.5065814e-07 -4.1402356e-07 -2.0589963e-08 -1.7360885e-08 -235.64829 0 501862 -235.64829 -235.64829 1.1029058e-08 2.7798075e-09 2.0150143e-08 1.0157224e-08 -235.64829 0 Loop time of 22.6745 on 1 procs for 1079 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 = -235.645334754 -235.6482938 -235.6482938 Force two-norm initial, final = 0.80341 1.11517e-10 Force max component initial, final = 0.708352 4.3905e-11 Final line search alpha, max atom move = 1 4.3905e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.038 | 20.038 | 20.038 | 0.0 | 88.37 Neigh | 0.91152 | 0.91152 | 0.91152 | 0.0 | 4.02 Comm | 0.59204 | 0.59204 | 0.59204 | 0.0 | 2.61 Output | 0.016824 | 0.016824 | 0.016824 | 0.0 | 0.07 Modify | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.09 Other | | 1.096 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501862 -235.71888 -235.71888 -71.335199 133.86608 -58.268513 -289.60316 -235.71888 0 501900 -235.72107 -235.72107 12.819737 -1.715592 25.306813 14.86799 -235.72107 0 502000 -235.72127 -235.72127 1.410497 1.264803 1.7255511 1.2411371 -235.72127 0 502100 -235.72128 -235.72128 -1.0385506 -1.5175093 -0.088496664 -1.5096459 -235.72128 0 502200 -235.72128 -235.72128 -0.45849896 -0.53825351 -0.41088616 -0.42635722 -235.72128 0 502300 -235.72128 -235.72128 0.033720669 0.041876861 0.030099332 0.029185813 -235.72128 0 502400 -235.72128 -235.72128 0.00060070541 0.00080514219 -0.00064722691 0.0016442009 -235.72128 0 502500 -235.72128 -235.72128 -3.3295524e-05 -7.9498526e-05 -0.00018242233 0.00016203428 -235.72128 0 502600 -235.72128 -235.72128 7.4687139e-07 8.4663836e-07 6.6747237e-07 7.2650344e-07 -235.72128 0 502700 -235.72128 -235.72128 -7.8776639e-09 -9.2386121e-09 -1.3749545e-08 -6.4483441e-10 -235.72128 0 502731 -235.72128 -235.72128 4.8715336e-10 1.0024046e-09 -1.0709988e-09 1.5300542e-09 -235.72128 0 Loop time of 18.1935 on 1 procs for 869 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 = -235.718883189 -235.721282205 -235.721282205 Force two-norm initial, final = 0.722417 7.46556e-12 Force max component initial, final = 0.630928 3.33379e-12 Final line search alpha, max atom move = 1 3.33379e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16 | 16 | 16 | 0.0 | 87.94 Neigh | 0.87561 | 0.87561 | 0.87561 | 0.0 | 4.81 Comm | 0.30656 | 0.30656 | 0.30656 | 0.0 | 1.68 Output | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Modify | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.11 Other | | 0.9901 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 105 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 : 502731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502731 -235.77639 -235.77639 -55.258774 111.43286 -53.193625 -224.01555 -235.77639 0 502800 -235.77782 -235.77782 0.18041151 -2.5878146 1.505971 1.6230781 -235.77782 0 502900 -235.77786 -235.77786 -0.049204969 0.043063311 0.021015152 -0.21169337 -235.77786 0 503000 -235.77786 -235.77786 -0.051414303 0.064943324 -0.25199213 0.032805898 -235.77786 0 503100 -235.77786 -235.77786 -0.021574346 0.005819749 -0.072131329 0.0015885429 -235.77786 0 503200 -235.77786 -235.77786 0.1043407 0.02958321 0.1961378 0.087301099 -235.77786 0 503300 -235.77786 -235.77786 0.00080090822 -0.016827182 0.0015992392 0.017630668 -235.77786 0 503400 -235.77786 -235.77786 -0.025367431 -0.060175454 -0.034102999 0.01817616 -235.77786 0 503500 -235.77786 -235.77786 -0.022800303 0.0033438582 -0.013464082 -0.058280684 -235.77786 0 503600 -235.77786 -235.77786 -4.1206769e-05 -4.4997777e-05 -0.00014478466 6.616213e-05 -235.77786 0 503700 -235.77786 -235.77786 -1.4626666e-07 -1.9449016e-07 5.6261914e-07 -8.0692897e-07 -235.77786 0 503713 -235.77786 -235.77786 4.9996733e-06 1.9109198e-06 -6.0993527e-06 1.9187453e-05 -235.77786 0 Loop time of 20.2447 on 1 procs for 982 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 = -235.776386019 -235.77785618 -235.77785618 Force two-norm initial, final = 0.569459 4.45999e-08 Force max component initial, final = 0.487943 4.17979e-08 Final line search alpha, max atom move = 1 4.17979e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.169 | 18.169 | 18.169 | 0.0 | 89.75 Neigh | 0.50829 | 0.50829 | 0.50829 | 0.0 | 2.51 Comm | 0.43786 | 0.43786 | 0.43786 | 0.0 | 2.16 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.00 Modify | 0.0035617 | 0.0035617 | 0.0035617 | 0.0 | 0.02 Other | | 1.126 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 503713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503713 -235.80997 -235.80997 -31.867371 77.997855 -44.062461 -129.53751 -235.80997 0 503800 -235.81048 -235.81048 3.4106594 4.5950569 3.4551505 2.1817709 -235.81048 0 503900 -235.81049 -235.81049 -0.30795494 0.68653258 -0.43773107 -1.1726663 -235.81049 0 504000 -235.81049 -235.81049 -0.3727795 -1.0648773 0.77606372 -0.82952497 -235.81049 0 504100 -235.81049 -235.81049 -0.078032667 -0.095105923 -0.062794286 -0.076197792 -235.81049 0 504200 -235.81049 -235.81049 0.030124627 -0.01263101 -0.012379688 0.11538458 -235.81049 0 504300 -235.81049 -235.81049 0.031406963 0.02418143 0.097458979 -0.02741952 -235.81049 0 504400 -235.81049 -235.81049 0.030452789 0.053095586 0.045067193 -0.006804412 -235.81049 0 504500 -235.81049 -235.81049 -4.5045403e-05 -7.2453567e-05 -0.00011178172 4.9099075e-05 -235.81049 0 504540 -235.81049 -235.81049 -5.2653087e-05 -3.4051144e-05 -2.2751039e-05 -0.00010115708 -235.81049 0 Loop time of 16.8168 on 1 procs for 827 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.809971179 -235.810494657 -235.810494657 Force two-norm initial, final = 0.350092 3.34521e-07 Force max component initial, final = 0.282113 2.20319e-07 Final line search alpha, max atom move = 1 2.20319e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 90.86 Neigh | 0.26326 | 0.26326 | 0.26326 | 0.0 | 1.57 Comm | 0.35142 | 0.35142 | 0.35142 | 0.0 | 2.09 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.11 Other | | 0.9034 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 504540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504540 -235.81386 -235.81386 -3.6147593 35.189849 -31.338193 -14.695933 -235.81386 0 504600 -235.81391 -235.81391 -0.25780847 -0.28833866 -0.8960858 0.41099904 -235.81391 0 504700 -235.81391 -235.81391 0.3831814 0.17483114 0.99193812 -0.017225063 -235.81391 0 504800 -235.81391 -235.81391 0.13522872 -0.70610313 0.43191552 0.67987376 -235.81391 0 504900 -235.81391 -235.81391 0.94712843 0.904899 1.1892125 0.74727377 -235.81391 0 505000 -235.81391 -235.81391 -0.33950957 -0.32213854 -0.14235671 -0.55403348 -235.81391 0 505100 -235.81391 -235.81391 0.070397707 0.066015223 0.028811747 0.11636615 -235.81391 0 505200 -235.81391 -235.81391 0.013438605 5.4046349e-05 0.0055826465 0.034679124 -235.81391 0 505300 -235.81391 -235.81391 -0.01307073 -0.027619901 0.029579674 -0.041171962 -235.81391 0 505400 -235.81391 -235.81391 -0.012164908 -0.0020246131 -0.023098601 -0.011371511 -235.81391 0 505500 -235.81391 -235.81391 -0.012312847 -0.01419538 -0.018479903 -0.0042632581 -235.81391 0 505600 -235.81391 -235.81391 0.00069646476 -0.020380805 0.041763622 -0.019293423 -235.81391 0 505700 -235.81391 -235.81391 -0.00028482464 -0.00039779791 -0.0003415367 -0.00011513931 -235.81391 0 505800 -235.81391 -235.81391 5.7118681e-07 -2.6054446e-06 1.1757202e-06 3.1432849e-06 -235.81391 0 505828 -235.81391 -235.81391 1.9570065e-07 1.5327488e-07 2.7144582e-07 1.6238124e-07 -235.81391 0 Loop time of 25.7937 on 1 procs for 1288 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 = -235.813864086 -235.81390831 -235.81390831 Force two-norm initial, final = 0.109298 1.63432e-09 Force max component initial, final = 0.0766317 5.91146e-10 Final line search alpha, max atom move = 1 5.91146e-10 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.774 | 23.774 | 23.774 | 0.0 | 92.17 Neigh | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.44 Comm | 0.43478 | 0.43478 | 0.43478 | 0.0 | 1.69 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.019627 | 0.019627 | 0.019627 | 0.0 | 0.08 Other | | 1.452 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505828 -235.78626 -235.78626 27.935311 -10.67632 -15.910359 110.39261 -235.78626 0 505900 -235.78662 -235.78662 -0.71560614 -0.77109393 0.28611088 -1.6618354 -235.78662 0 506000 -235.78663 -235.78663 0.28213106 0.61508494 0.6165076 -0.38519936 -235.78663 0 506100 -235.78663 -235.78663 0.32170978 0.95524637 -0.17042769 0.18031065 -235.78663 0 506200 -235.78663 -235.78663 -0.26649069 -0.18747751 -0.32746715 -0.28452739 -235.78663 0 506300 -235.78663 -235.78663 0.018538704 -0.028899443 -0.011192714 0.095708269 -235.78663 0 506400 -235.78663 -235.78663 0.0025468505 0.0010757237 0.0083781998 -0.0018133721 -235.78663 0 506500 -235.78663 -235.78663 -0.00084709291 -0.00079071989 -0.0010540142 -0.00069654462 -235.78663 0 506572 -235.78663 -235.78663 7.1958949e-08 4.6516279e-06 -4.2924284e-06 -1.4332266e-07 -235.78663 0 Loop time of 15.435 on 1 procs for 744 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 = -235.786264974 -235.786631442 -235.786631442 Force two-norm initial, final = 0.251471 2.38241e-08 Force max component initial, final = 0.240396 1.01307e-08 Final line search alpha, max atom move = 1 1.01307e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 90.15 Neigh | 0.43048 | 0.43048 | 0.43048 | 0.0 | 2.79 Comm | 0.31135 | 0.31135 | 0.31135 | 0.0 | 2.02 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0022449 | 0.0022449 | 0.0022449 | 0.0 | 0.01 Other | | 0.7756 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 506572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506572 -235.73004 -235.73004 56.23698 -56.812181 -1.0762341 226.59935 -235.73004 0 506600 -235.73129 -235.73129 1.7854191 37.630419 -17.910228 -14.363935 -235.73129 0 506700 -235.73145 -235.73145 5.4377809 9.2792321 8.5748404 -1.5407297 -235.73145 0 506800 -235.73145 -235.73145 0.99002262 0.49453402 0.99591851 1.4796153 -235.73145 0 506900 -235.73146 -235.73146 -0.5695918 -1.6899327 -0.40886621 0.39002353 -235.73146 0 507000 -235.73146 -235.73146 0.30009446 0.020753368 0.20458277 0.67494725 -235.73146 0 507100 -235.73146 -235.73146 0.13204804 0.1144119 0.24148367 0.040248555 -235.73146 0 507200 -235.73146 -235.73146 0.13760767 0.264689 0.022282212 0.12585181 -235.73146 0 507300 -235.73146 -235.73146 -0.012495794 -0.10241361 0.032577623 0.032348602 -235.73146 0 507400 -235.73146 -235.73146 -0.034951078 -0.024406032 -0.038073923 -0.042373278 -235.73146 0 507487 -235.73146 -235.73146 0.0077302288 0.014464896 -0.0078400171 0.016565808 -235.73146 0 Loop time of 18.9942 on 1 procs for 915 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 = -235.730041648 -235.731457593 -235.731457593 Force two-norm initial, final = 0.522829 6.60552e-05 Force max component initial, final = 0.493487 3.60733e-05 Final line search alpha, max atom move = 1 3.60733e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.94 | 16.94 | 16.94 | 0.0 | 89.18 Neigh | 0.65355 | 0.65355 | 0.65355 | 0.0 | 3.44 Comm | 0.44493 | 0.44493 | 0.44493 | 0.0 | 2.34 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.00 Modify | 0.0026934 | 0.0026934 | 0.0026934 | 0.0 | 0.01 Other | | 0.9527 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 88 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 : 507487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507487 -235.65186 -235.65186 79.733084 -95.32668 12.161046 322.36489 -235.65186 0 507500 -235.65408 -235.65408 -118.90592 -78.974463 -166.36251 -111.38078 -235.65408 0 507600 -235.65461 -235.65461 0.11085154 0.11901458 0.59368751 -0.38014746 -235.65461 0 507700 -235.65461 -235.65461 -0.1732388 -0.6520717 0.19954759 -0.067192309 -235.65461 0 507800 -235.65461 -235.65461 0.0082983961 0.072653593 -0.090417935 0.042659531 -235.65461 0 507900 -235.65461 -235.65461 0.00074774509 0.0016604455 0.0014702178 -0.00088742799 -235.65461 0 508000 -235.65461 -235.65461 -3.3388588e-05 -2.6962102e-05 -9.3615305e-06 -6.3842132e-05 -235.65461 0 508100 -235.65461 -235.65461 6.3605035e-09 -5.5973139e-08 -7.7208367e-08 1.5226302e-07 -235.65461 0 508200 -235.65461 -235.65461 8.0312109e-09 2.2808788e-09 1.2932866e-08 8.8798881e-09 -235.65461 0 508253 -235.65461 -235.65461 -5.9208676e-09 -9.8307359e-09 1.1854468e-09 -9.1173137e-09 -235.65461 0 Loop time of 15.9413 on 1 procs for 766 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 = -235.651862145 -235.654613185 -235.654613185 Force two-norm initial, final = 0.75194 4.11072e-11 Force max component initial, final = 0.702146 2.14212e-11 Final line search alpha, max atom move = 1 2.14212e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.182 | 14.182 | 14.182 | 0.0 | 88.96 Neigh | 0.40005 | 0.40005 | 0.40005 | 0.0 | 2.51 Comm | 0.27314 | 0.27314 | 0.27314 | 0.0 | 1.71 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.01 Other | | 1.084 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 508253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508253 -235.56018 -235.56018 95.297567 -123.304 22.027992 387.16871 -235.56018 0 508300 -235.56384 -235.56384 12.220892 -8.1719504 -20.068194 64.902822 -235.56384 0 508400 -235.56403 -235.56403 1.23674 -0.70278725 2.1004184 2.3125889 -235.56403 0 508500 -235.56403 -235.56403 0.60503589 0.31097287 1.4674015 0.036733301 -235.56403 0 508600 -235.56403 -235.56403 -0.02636625 0.040078324 -0.11033399 -0.0088430789 -235.56403 0 508700 -235.56403 -235.56403 0.0083660294 0.030424146 0.018545208 -0.023871265 -235.56403 0 508800 -235.56403 -235.56403 0.0076341571 -0.0065566942 0.040157607 -0.010698442 -235.56403 0 508900 -235.56403 -235.56403 0.00606253 -0.014023585 0.033329686 -0.0011185108 -235.56403 0 509000 -235.56403 -235.56403 -0.00034861067 -0.00046710537 0.001150346 -0.0017290727 -235.56403 0 509100 -235.56403 -235.56403 -0.0002451271 0.00031681164 -0.00105854 6.3470786e-06 -235.56403 0 509200 -235.56403 -235.56403 -2.6746213e-07 1.2128729e-06 4.6206071e-07 -2.47732e-06 -235.56403 0 509300 -235.56403 -235.56403 1.1529308e-08 -1.3361724e-08 3.0050364e-08 1.7899283e-08 -235.56403 0 509311 -235.56403 -235.56403 -3.1695789e-09 6.3786789e-09 -7.4331508e-08 5.8444093e-08 -235.56403 0 Loop time of 21.8547 on 1 procs for 1058 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 = -235.560180786 -235.564027394 -235.564027394 Force two-norm initial, final = 0.909053 2.07115e-10 Force max component initial, final = 0.84347 1.61962e-10 Final line search alpha, max atom move = 1 1.61962e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.355 | 19.355 | 19.355 | 0.0 | 88.56 Neigh | 0.67118 | 0.67118 | 0.67118 | 0.0 | 3.07 Comm | 0.53416 | 0.53416 | 0.53416 | 0.0 | 2.44 Output | 0.016742 | 0.016742 | 0.016742 | 0.0 | 0.08 Modify | 0.0030787 | 0.0030787 | 0.0030787 | 0.0 | 0.01 Other | | 1.275 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509311 -235.46329 -235.46329 102.41769 -139.42673 27.957505 418.72229 -235.46329 0 509400 -235.46762 -235.46762 -4.139891 -12.471952 2.4969097 -2.4446312 -235.46762 0 509500 -235.46767 -235.46767 1.6719696 1.4334679 2.3356188 1.2468221 -235.46767 0 509600 -235.46767 -235.46767 0.27594 0.66426578 0.5023708 -0.33881658 -235.46767 0 509700 -235.46767 -235.46767 0.046923156 -0.018237628 0.1157253 0.0432818 -235.46767 0 509800 -235.46767 -235.46767 0.0018461217 -0.0029859108 -0.028513989 0.037038265 -235.46767 0 509900 -235.46767 -235.46767 4.6307587e-05 -0.0017167644 -0.0016398458 0.003495533 -235.46767 0 510000 -235.46767 -235.46767 -9.6227536e-05 -0.0001972153 -9.7028979e-05 5.5616711e-06 -235.46767 0 510083 -235.46767 -235.46767 1.1487384e-08 -3.856886e-08 -1.1797934e-07 1.9101036e-07 -235.46767 0 Loop time of 16.2155 on 1 procs for 772 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.463292725 -235.467674468 -235.467674468 Force two-norm initial, final = 0.987441 7.43222e-09 Force max component initial, final = 0.912442 1.54771e-09 Final line search alpha, max atom move = 0.5 7.73855e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.255 | 14.255 | 14.255 | 0.0 | 87.91 Neigh | 0.65447 | 0.65447 | 0.65447 | 0.0 | 4.04 Comm | 0.46186 | 0.46186 | 0.46186 | 0.0 | 2.85 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.018601 | 0.018601 | 0.018601 | 0.0 | 0.11 Other | | 0.825 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 510083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510083 -235.36818 -235.36818 102.41356 -142.68536 30.042672 419.88338 -235.36818 0 510100 -235.3718 -235.3718 9.184128 14.127631 12.540977 0.88377635 -235.3718 0 510200 -235.37248 -235.37248 0.038995418 -6.2706229 2.4982426 3.8893666 -235.37248 0 510300 -235.37249 -235.37249 -1.5221667 -1.5568329 -2.0275831 -0.98208403 -235.37249 0 510400 -235.37249 -235.37249 -0.051500332 -0.042823749 -0.040850083 -0.070827164 -235.37249 0 510500 -235.37249 -235.37249 0.0019450348 0.021949472 -0.028383971 0.012269603 -235.37249 0 510600 -235.37249 -235.37249 0.00067166458 0.0019307963 0.0013289417 -0.0012447443 -235.37249 0 510700 -235.37249 -235.37249 0.0007857519 -0.0015755435 -0.0042559314 0.0081887306 -235.37249 0 510800 -235.37249 -235.37249 -4.5378803e-05 -0.015929591 0.010851449 0.0049420055 -235.37249 0 510900 -235.37249 -235.37249 6.8944355e-05 -0.00059180644 -0.0012565167 0.0020551562 -235.37249 0 511000 -235.37249 -235.37249 6.4154144e-05 -2.385568e-05 -0.00019901628 0.00041533439 -235.37249 0 511100 -235.37249 -235.37249 6.1801543e-05 7.6793817e-06 1.1263784e-05 0.00016646146 -235.37249 0 511200 -235.37249 -235.37249 5.6597364e-06 1.303812e-05 -2.279172e-05 2.6732809e-05 -235.37249 0 511300 -235.37249 -235.37249 4.2225591e-06 3.7822801e-06 3.7675919e-06 5.1178052e-06 -235.37249 0 511400 -235.37249 -235.37249 4.7830459e-08 -1.73025e-07 2.968246e-07 1.9691785e-08 -235.37249 0 511500 -235.37249 -235.37249 6.7641033e-09 6.8841874e-08 6.9030933e-08 -1.175805e-07 -235.37249 0 511600 -235.37249 -235.37249 -3.9174769e-09 -6.7759435e-09 -1.1890076e-08 6.9135887e-09 -235.37249 0 511607 -235.37249 -235.37249 1.0223549e-09 3.7250468e-09 -1.2837072e-09 6.2572525e-10 -235.37249 0 Loop time of 31.1642 on 1 procs for 1524 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 = -235.368181293 -235.372488104 -235.372488104 Force two-norm initial, final = 0.992211 1.26254e-11 Force max component initial, final = 0.915229 8.12375e-12 Final line search alpha, max atom move = 1 8.12375e-12 Iterations, force evaluations = 1524 3047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.136 | 28.136 | 28.136 | 0.0 | 90.28 Neigh | 0.73959 | 0.73959 | 0.73959 | 0.0 | 2.37 Comm | 0.59268 | 0.59268 | 0.59268 | 0.0 | 1.90 Output | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.00 Modify | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.07 Other | | 1.674 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511607 -235.28016 -235.28016 96.257102 -136.07068 29.712757 395.12923 -235.28016 0 511700 -235.28386 -235.28386 -1.4064213 -0.74906212 0.40783186 -3.8780336 -235.28386 0 511800 -235.28391 -235.28391 -0.3827737 0.042647973 -0.39492421 -0.79604486 -235.28391 0 511900 -235.28391 -235.28391 0.070532918 0.055167169 0.042474501 0.11395708 -235.28391 0 512000 -235.28391 -235.28391 0.029937713 -0.09361554 0.057327569 0.12610111 -235.28391 0 512100 -235.28391 -235.28391 -0.0085385921 -0.018344089 0.003130292 -0.010401979 -235.28391 0 512200 -235.28391 -235.28391 0.00019006121 9.446069e-05 0.00027922699 0.00019649594 -235.28391 0 512300 -235.28391 -235.28391 -1.0614801e-06 -5.1209416e-07 -1.7001755e-06 -9.7217074e-07 -235.28391 0 512400 -235.28391 -235.28391 1.8353658e-09 -3.3258172e-10 -1.6811635e-09 7.5198427e-09 -235.28391 0 512437 -235.28391 -235.28391 1.3600585e-09 2.2254722e-09 1.7321484e-09 1.2255499e-10 -235.28391 0 Loop time of 17.2441 on 1 procs for 830 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 = -235.280156652 -235.283906799 -235.283906799 Force two-norm initial, final = 0.935062 1.02499e-11 Force max component initial, final = 0.861521 4.85462e-12 Final line search alpha, max atom move = 1 4.85462e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.387 | 15.387 | 15.387 | 0.0 | 89.23 Neigh | 0.44324 | 0.44324 | 0.44324 | 0.0 | 2.57 Comm | 0.38804 | 0.38804 | 0.38804 | 0.0 | 2.25 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.018749 | 0.018749 | 0.018749 | 0.0 | 0.11 Other | | 1.007 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512437 -235.20298 -235.20298 84.842785 -122.40871 26.588319 350.34874 -235.20298 0 512500 -235.20578 -235.20578 -18.657133 -48.152174 8.2581223 -16.077347 -235.20578 0 512600 -235.2059 -235.2059 -3.9242191 0.91466534 -4.4416316 -8.245691 -235.2059 0 512700 -235.2059 -235.2059 0.17144597 0.093400677 0.090022263 0.33091497 -235.2059 0 512800 -235.2059 -235.2059 -0.013088112 0.057745514 -0.06615652 -0.030853332 -235.2059 0 512900 -235.2059 -235.2059 -0.010298466 -0.015028424 -0.0064845432 -0.0093824306 -235.2059 0 513000 -235.2059 -235.2059 -0.00041028033 -0.00036102608 -6.3210342e-05 -0.00080660458 -235.2059 0 513100 -235.2059 -235.2059 -5.6708459e-05 -8.9102351e-05 -4.6046632e-05 -3.4976395e-05 -235.2059 0 513200 -235.2059 -235.2059 4.7943824e-06 5.907124e-06 5.944592e-06 2.5314313e-06 -235.2059 0 513300 -235.2059 -235.2059 -6.0588522e-09 -5.6095243e-09 -7.0113395e-09 -5.5556929e-09 -235.2059 0 513375 -235.2059 -235.2059 1.9268709e-09 -5.4844038e-09 -1.694024e-09 1.295904e-08 -235.2059 0 Loop time of 19.2285 on 1 procs for 938 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 = -235.202980233 -235.205898857 -235.205898857 Force two-norm initial, final = 0.830326 3.15201e-11 Force max component initial, final = 0.764097 2.82609e-11 Final line search alpha, max atom move = 1 2.82609e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.261 | 17.261 | 17.261 | 0.0 | 89.77 Neigh | 0.64649 | 0.64649 | 0.64649 | 0.0 | 3.36 Comm | 0.36287 | 0.36287 | 0.36287 | 0.0 | 1.89 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.01 Other | | 0.9551 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 83 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 : 513375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513375 -235.1392 -235.1392 70.950815 -102.66365 23.100894 292.4152 -235.1392 0 513400 -235.14103 -235.14103 43.130599 4.2074847 59.265693 65.918618 -235.14103 0 513500 -235.14121 -235.14121 -0.65593552 -1.3794853 1.3042067 -1.892528 -235.14121 0 513600 -235.14122 -235.14122 0.57401598 1.3784047 -0.030506137 0.37414938 -235.14122 0 513700 -235.14122 -235.14122 -0.20507006 -0.60249643 -0.060321669 0.047607937 -235.14122 0 513800 -235.14122 -235.14122 -0.089644655 -0.085788005 -0.20163737 0.018491413 -235.14122 0 513900 -235.14122 -235.14122 -0.12940731 -0.17443117 -0.069755476 -0.14403528 -235.14122 0 514000 -235.14122 -235.14122 -0.0033161594 -0.0026490683 0.021615204 -0.028914614 -235.14122 0 514100 -235.14122 -235.14122 0.025365496 0.044326299 0.011826652 0.019943537 -235.14122 0 514200 -235.14122 -235.14122 0.0022547517 0.0012152022 0.0019051993 0.0036438537 -235.14122 0 514255 -235.14122 -235.14122 -7.828141e-06 -1.0867674e-05 -6.9262052e-06 -5.6905441e-06 -235.14122 0 Loop time of 18.1409 on 1 procs for 880 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 = -235.139200258 -235.141219725 -235.141219725 Force two-norm initial, final = 0.693457 8.79234e-08 Force max component initial, final = 0.637906 2.3716e-08 Final line search alpha, max atom move = 1 2.3716e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.044 | 16.044 | 16.044 | 0.0 | 88.44 Neigh | 0.6604 | 0.6604 | 0.6604 | 0.0 | 3.64 Comm | 0.42303 | 0.42303 | 0.42303 | 0.0 | 2.33 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 0.01 Other | | 1.011 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514255 -235.09048 -235.09048 54.053182 -79.807861 17.558469 224.40894 -235.09048 0 514300 -235.09162 -235.09162 -2.0905757 4.6405179 -5.0597475 -5.8524974 -235.09162 0 514400 -235.09167 -235.09167 1.6765766 0.31904274 1.5748684 3.1358188 -235.09167 0 514500 -235.09167 -235.09167 -0.66363452 -1.4480564 -0.4789851 -0.063862087 -235.09167 0 514600 -235.09167 -235.09167 -0.3521004 -0.80222998 -0.81152704 0.55745582 -235.09167 0 514700 -235.09167 -235.09167 -0.096138215 -0.10412966 -0.15369673 -0.030588254 -235.09167 0 514800 -235.09167 -235.09167 -0.10860178 -0.044382111 -0.035619675 -0.24580354 -235.09167 0 514900 -235.09167 -235.09167 0.016812114 0.042946446 0.03922512 -0.031735225 -235.09167 0 515000 -235.09167 -235.09167 -3.9921572e-05 -0.0002182163 -0.00010764555 0.00020609714 -235.09167 0 515100 -235.09167 -235.09167 1.4961523e-05 1.5555856e-05 2.0939446e-05 8.3892655e-06 -235.09167 0 515200 -235.09167 -235.09167 3.847711e-08 -9.5333461e-07 7.3397767e-07 3.3478827e-07 -235.09167 0 515252 -235.09167 -235.09167 7.8593233e-09 4.3690686e-09 4.7971454e-08 -2.8762553e-08 -235.09167 0 Loop time of 20.3391 on 1 procs for 997 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 = -235.090480279 -235.091671156 -235.091671156 Force two-norm initial, final = 0.532903 1.22834e-10 Force max component initial, final = 0.489655 1.04685e-10 Final line search alpha, max atom move = 1 1.04685e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.401 | 18.401 | 18.401 | 0.0 | 90.47 Neigh | 0.36336 | 0.36336 | 0.36336 | 0.0 | 1.79 Comm | 0.48623 | 0.48623 | 0.48623 | 0.0 | 2.39 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.01 Other | | 1.085 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 515252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515252 -235.05783 -235.05783 36.564586 -53.668934 11.96138 151.40131 -235.05783 0 515300 -235.05835 -235.05835 -1.6000033 -1.6701835 -3.3768973 0.24707095 -235.05835 0 515400 -235.05837 -235.05837 -0.12041633 0.0012134433 -0.14520503 -0.2172574 -235.05837 0 515500 -235.05837 -235.05837 -0.19476001 -0.069005737 -0.34689236 -0.16838193 -235.05837 0 515600 -235.05837 -235.05837 -0.020683235 -0.17934049 0.22024666 -0.10295588 -235.05837 0 515700 -235.05837 -235.05837 0.0080927413 0.15841949 -0.069010474 -0.06513079 -235.05837 0 515800 -235.05837 -235.05837 0.0012167 0.00080700659 0.0027919741 5.111938e-05 -235.05837 0 515900 -235.05837 -235.05837 0.0022445887 0.0018981014 0.0033367187 0.0014989459 -235.05837 0 516000 -235.05837 -235.05837 -0.00080845001 -0.00081078978 -0.00083486374 -0.00077969652 -235.05837 0 516100 -235.05837 -235.05837 -9.0365694e-09 -1.1105043e-07 2.0028073e-08 6.3912646e-08 -235.05837 0 516200 -235.05837 -235.05837 1.6684481e-10 3.2432218e-10 -1.4658918e-09 1.642104e-09 -235.05837 0 516243 -235.05837 -235.05837 -2.3942979e-09 -7.7082372e-09 -2.3095247e-09 2.8348682e-09 -235.05837 0 Loop time of 19.9438 on 1 procs for 991 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 = -235.057825659 -235.058370755 -235.058370755 Force two-norm initial, final = 0.359445 1.8787e-11 Force max component initial, final = 0.330409 1.6825e-11 Final line search alpha, max atom move = 1 1.6825e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.002 | 18.002 | 18.002 | 0.0 | 90.26 Neigh | 0.32794 | 0.32794 | 0.32794 | 0.0 | 1.64 Comm | 0.32529 | 0.32529 | 0.32529 | 0.0 | 1.63 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.020808 | 0.020808 | 0.020808 | 0.0 | 0.10 Other | | 1.268 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 516243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516243 -235.04182 -235.04182 17.682618 -26.732228 5.3876999 74.392382 -235.04182 0 516300 -235.04195 -235.04195 -0.86737332 -0.61119407 -0.91794415 -1.0729817 -235.04195 0 516400 -235.04196 -235.04196 -0.21789651 -0.64912813 0.12674102 -0.13130242 -235.04196 0 516500 -235.04196 -235.04196 -0.47613832 -0.46700033 -0.84268677 -0.11872784 -235.04196 0 516600 -235.04196 -235.04196 0.36170826 0.052354185 0.33187224 0.70089837 -235.04196 0 516700 -235.04196 -235.04196 0.2641478 0.18235585 0.19448791 0.41559966 -235.04196 0 516800 -235.04196 -235.04196 -0.07585254 -0.21081578 -0.21752527 0.20078344 -235.04196 0 516900 -235.04196 -235.04196 -0.023250799 -0.052560576 -0.074604126 0.057412306 -235.04196 0 517000 -235.04196 -235.04196 -0.00013403532 -0.0030835343 0.0015986843 0.001082744 -235.04196 0 517100 -235.04196 -235.04196 0.00093804378 0.015926577 -0.012575692 -0.00053675371 -235.04196 0 517200 -235.04196 -235.04196 -6.8880876e-06 -9.4013023e-05 -1.9910789e-05 9.3259548e-05 -235.04196 0 517300 -235.04196 -235.04196 6.3876442e-06 8.4135894e-06 8.0836483e-06 2.6656949e-06 -235.04196 0 517334 -235.04196 -235.04196 -6.5975931e-07 -2.9008684e-06 -2.3729032e-06 3.2944937e-06 -235.04196 0 Loop time of 21.9545 on 1 procs for 1091 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 = -235.041815249 -235.041956149 -235.041956149 Force two-norm initial, final = 0.17704 4.706e-08 Force max component initial, final = 0.162368 9.77281e-09 Final line search alpha, max atom move = 1 9.77281e-09 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.879 | 19.879 | 19.879 | 0.0 | 90.55 Neigh | 0.32394 | 0.32394 | 0.32394 | 0.0 | 1.48 Comm | 0.4779 | 0.4779 | 0.4779 | 0.0 | 2.18 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 0.02 Other | | 1.27 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 517334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517334 -235.04271 -235.04271 -1.1862444 0.74346788 -0.60112688 -3.7010743 -235.04271 0 517400 -235.04272 -235.04272 0.7841593 1.222502 0.92446315 0.20551279 -235.04272 0 517500 -235.04272 -235.04272 0.37930566 0.61131663 0.59871977 -0.072119433 -235.04272 0 517600 -235.04273 -235.04273 0.17314719 -0.080592668 0.0048869381 0.59514729 -235.04273 0 517700 -235.04273 -235.04273 0.040618253 0.057442562 0.085808516 -0.021396319 -235.04273 0 517800 -235.04273 -235.04273 -0.01825496 -0.048319255 -0.083354648 0.076909023 -235.04273 0 517900 -235.04273 -235.04273 -0.0074908726 0.018134372 -0.01001164 -0.03059535 -235.04273 0 517946 -235.04273 -235.04273 0.0030308739 -0.0027367991 -0.0095243379 0.021353759 -235.04273 0 Loop time of 12.2031 on 1 procs for 612 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.042713778 -235.042725429 -235.042725429 Force two-norm initial, final = 0.0136704 7.14938e-05 Force max component initial, final = 0.00807839 4.66092e-05 Final line search alpha, max atom move = 1 4.66092e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 91.86 Neigh | 0.089553 | 0.089553 | 0.089553 | 0.0 | 0.73 Comm | 0.21049 | 0.21049 | 0.21049 | 0.0 | 1.72 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.054537 | 0.054537 | 0.054537 | 0.0 | 0.45 Other | | 0.6389 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517946 -235.06049 -235.06049 -19.855261 27.945407 -6.6248684 -80.88632 -235.06049 0 518000 -235.06065 -235.06065 1.5443232 0.34955461 3.0762304 1.2071847 -235.06065 0 518100 -235.06065 -235.06065 0.056184037 -0.32812395 0.60546078 -0.10878472 -235.06065 0 518200 -235.06065 -235.06065 0.92990772 0.73586359 1.0926068 0.9612528 -235.06065 0 518300 -235.06066 -235.06066 -0.29282488 -0.23098101 -0.29674403 -0.3507496 -235.06066 0 518400 -235.06066 -235.06066 -0.020768063 -0.21193045 0.065234801 0.084391462 -235.06066 0 518500 -235.06066 -235.06066 0.0082372207 -0.071911513 0.10542809 -0.0088049149 -235.06066 0 518600 -235.06066 -235.06066 0.025224196 -0.031127898 0.063592475 0.043208011 -235.06066 0 518700 -235.06066 -235.06066 0.015688941 -0.016957687 0.0080763302 0.055948178 -235.06066 0 518738 -235.06066 -235.06066 -0.0023675262 -0.0053148769 -0.0033934307 0.0016057291 -235.06066 0 Loop time of 15.9509 on 1 procs for 792 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 = -235.060489615 -235.060655212 -235.060655212 Force two-norm initial, final = 0.191663 2.83951e-05 Force max component initial, final = 0.176551 1.15997e-05 Final line search alpha, max atom move = 1 1.15997e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 90.90 Neigh | 0.28894 | 0.28894 | 0.28894 | 0.0 | 1.81 Comm | 0.336 | 0.336 | 0.336 | 0.0 | 2.11 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.01844 | 0.01844 | 0.01844 | 0.0 | 0.12 Other | | 0.8072 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 518738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518738 -235.09485 -235.09485 -37.224916 54.291697 -12.285448 -153.681 -235.09485 0 518800 -235.09541 -235.09541 2.3039215 2.1809335 4.5971848 0.1336462 -235.09541 0 518900 -235.09543 -235.09543 -0.55480244 1.519316 -0.36168224 -2.8220411 -235.09543 0 519000 -235.09543 -235.09543 0.8464367 0.45363177 0.60141296 1.4842654 -235.09543 0 519100 -235.09543 -235.09543 -0.034682405 0.35206438 -0.043619097 -0.4124925 -235.09543 0 519200 -235.09543 -235.09543 0.32780324 0.57165643 0.20745315 0.20430015 -235.09543 0 519300 -235.09543 -235.09543 -0.000993953 -0.090708139 -0.039996036 0.12772232 -235.09543 0 519400 -235.09543 -235.09543 0.063474043 0.077862966 0.0011821808 0.11137698 -235.09543 0 519500 -235.09543 -235.09543 -0.0022385502 0.016405764 -0.027229681 0.0041082669 -235.09543 0 519600 -235.09543 -235.09543 0.0026486369 0.0017851648 0.0025286 0.0036321459 -235.09543 0 519700 -235.09543 -235.09543 -8.6160677e-07 -1.117583e-05 3.9149523e-07 8.1995148e-06 -235.09543 0 519763 -235.09543 -235.09543 -1.0859526e-07 3.5137094e-06 9.5922643e-07 -4.7987216e-06 -235.09543 0 Loop time of 20.8829 on 1 procs for 1025 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 = -235.094850236 -235.095430559 -235.095430559 Force two-norm initial, final = 0.364695 1.32659e-08 Force max component initial, final = 0.335419 1.04738e-08 Final line search alpha, max atom move = 1 1.04738e-08 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 89.75 Neigh | 0.53146 | 0.53146 | 0.53146 | 0.0 | 2.54 Comm | 0.46841 | 0.46841 | 0.46841 | 0.0 | 2.24 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0025425 | 0.0025425 | 0.0025425 | 0.0 | 0.01 Other | | 1.138 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519763 -235.14516 -235.14516 -53.983486 77.647901 -17.221001 -222.37736 -235.14516 0 519800 -235.1463 -235.1463 0.78929691 3.5078455 -2.728003 1.5880482 -235.1463 0 519900 -235.14639 -235.14639 -0.87513843 0.51224045 -0.64100707 -2.4966487 -235.14639 0 520000 -235.14639 -235.14639 -0.073184617 -0.27567803 -0.030580277 0.086704453 -235.14639 0 520100 -235.14639 -235.14639 -0.082408557 0.2232674 -0.19132767 -0.2791654 -235.14639 0 520200 -235.14639 -235.14639 0.0013046849 0.044056028 0.028054494 -0.068196467 -235.14639 0 520300 -235.14639 -235.14639 -0.028806924 0.015869926 -0.010588258 -0.091702439 -235.14639 0 520400 -235.14639 -235.14639 -0.04818456 -0.042711353 -0.02965733 -0.072184998 -235.14639 0 520500 -235.14639 -235.14639 0.017957023 -0.012510687 0.054712443 0.011669313 -235.14639 0 520600 -235.14639 -235.14639 -1.1851441e-06 -0.00029075757 0.00061776701 -0.00033056487 -235.14639 0 520700 -235.14639 -235.14639 -4.1549149e-06 -4.4953174e-06 -3.7117066e-06 -4.2577206e-06 -235.14639 0 520800 -235.14639 -235.14639 -9.5601249e-09 1.0414236e-08 1.8912658e-09 -4.0985877e-08 -235.14639 0 520900 -235.14639 -235.14639 1.9600424e-09 1.9441655e-09 1.8417488e-11 3.9175442e-09 -235.14639 0 520999 -235.14639 -235.14639 9.8345723e-10 6.7343046e-10 2.4971383e-09 -2.2019707e-10 -235.14639 0 Loop time of 24.9817 on 1 procs for 1236 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 = -235.145163912 -235.146386263 -235.146386263 Force two-norm initial, final = 0.526876 6.62349e-12 Force max component initial, final = 0.485296 5.44886e-12 Final line search alpha, max atom move = 1 5.44886e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.615 | 22.615 | 22.615 | 0.0 | 90.53 Neigh | 0.35804 | 0.35804 | 0.35804 | 0.0 | 1.43 Comm | 0.53625 | 0.53625 | 0.53625 | 0.0 | 2.15 Output | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.00 Modify | 0.035907 | 0.035907 | 0.035907 | 0.0 | 0.14 Other | | 1.436 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520999 -235.21035 -235.21035 -68.494749 98.77429 -21.884071 -282.37447 -235.21035 0 521000 -235.21048 -235.21048 40.630543 65.47743 28.342835 28.071365 -235.21048 0 521100 -235.21234 -235.21234 0.11717642 -4.8687259 2.7840876 2.4361676 -235.21234 0 521200 -235.21236 -235.21236 0.41571718 -0.026676252 1.4318954 -0.15806759 -235.21236 0 521300 -235.21236 -235.21236 -0.25101732 -0.65855179 -0.61603058 0.5215304 -235.21236 0 521400 -235.21236 -235.21236 -0.017020676 -0.017354796 -0.0027657778 -0.030941453 -235.21236 0 521458 -235.21236 -235.21236 -0.0051480314 0.0015915511 -0.0044045555 -0.01263109 -235.21236 0 Loop time of 10.0412 on 1 procs for 459 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.210347142 -235.212360951 -235.212360951 Force two-norm initial, final = 0.669266 2.99365e-05 Force max component initial, final = 0.616122 2.75619e-05 Final line search alpha, max atom move = 1 2.75619e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3115 | 8.3115 | 8.3115 | 0.0 | 82.77 Neigh | 0.81717 | 0.81717 | 0.81717 | 0.0 | 8.14 Comm | 0.29705 | 0.29705 | 0.29705 | 0.0 | 2.96 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.6137 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521458 -235.2886 -235.2886 -80.930925 115.83774 -25.3777 -333.25281 -235.2886 0 521500 -235.29129 -235.29129 -3.1815636 33.138452 -26.995421 -15.687722 -235.29129 0 521600 -235.29145 -235.29145 -1.5365599 -3.1818103 1.6278638 -3.0557333 -235.29145 0 521700 -235.29146 -235.29146 -0.14789719 -0.21318844 -0.038570578 -0.19193255 -235.29146 0 521800 -235.29146 -235.29146 0.036969888 -0.046746187 0.086524756 0.071131094 -235.29146 0 521900 -235.29146 -235.29146 -0.012035891 -0.059108014 0.068317622 -0.045317282 -235.29146 0 522000 -235.29146 -235.29146 0.0013136945 0.0012043031 0.0013880312 0.0013487491 -235.29146 0 522100 -235.29146 -235.29146 1.0557729e-05 4.5973732e-06 -6.4192149e-05 9.1267962e-05 -235.29146 0 522153 -235.29146 -235.29146 -0.00016276242 -0.00031994705 -0.00011982095 -4.8519257e-05 -235.29146 0 Loop time of 14.5015 on 1 procs for 695 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 = -235.288597885 -235.291455735 -235.291455735 Force two-norm initial, final = 0.789295 7.8818e-07 Force max component initial, final = 0.726976 6.97657e-07 Final line search alpha, max atom move = 1 6.97657e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 88.75 Neigh | 0.56885 | 0.56885 | 0.56885 | 0.0 | 3.92 Comm | 0.36132 | 0.36132 | 0.36132 | 0.0 | 2.49 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.01 Other | | 0.6981 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522153 -235.37721 -235.37721 -90.541359 127.33717 -27.498782 -371.46246 -235.37721 0 522200 -235.38068 -235.38068 4.4784187 13.775179 -15.153224 14.813302 -235.38068 0 522300 -235.38081 -235.38081 -0.41540183 -0.19835874 -0.61377117 -0.43407557 -235.38081 0 522400 -235.38082 -235.38082 0.064579837 0.046985115 0.047098456 0.09965594 -235.38082 0 522500 -235.38082 -235.38082 -0.12158684 -0.033648615 -0.085076638 -0.24603527 -235.38082 0 522600 -235.38082 -235.38082 -9.5131374e-05 0.00069412873 -0.0023962945 0.0014167716 -235.38082 0 522700 -235.38082 -235.38082 -0.00063350849 -0.00037376755 -0.00054781555 -0.00097894237 -235.38082 0 522800 -235.38082 -235.38082 2.3888782e-05 -5.28564e-05 0.00011630604 8.2167042e-06 -235.38082 0 522808 -235.38082 -235.38082 -8.4316946e-06 -1.3967084e-05 -1.753907e-06 -9.5740923e-06 -235.38082 0 Loop time of 13.7844 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 = -235.377205078 -235.380818735 -235.380818735 Force two-norm initial, final = 0.878408 4.62957e-08 Force max component initial, final = 0.810123 3.04462e-08 Final line search alpha, max atom move = 1 3.04462e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.022 | 12.022 | 12.022 | 0.0 | 87.22 Neigh | 0.73314 | 0.73314 | 0.73314 | 0.0 | 5.32 Comm | 0.3893 | 0.3893 | 0.3893 | 0.0 | 2.82 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.018139 | 0.018139 | 0.018139 | 0.0 | 0.13 Other | | 0.6211 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522808 -235.47227 -235.47227 -95.213757 132.01895 -27.476405 -390.18382 -235.47227 0 522900 -235.47632 -235.47632 5.2415636 20.780988 -13.00697 7.9506722 -235.47632 0 523000 -235.47636 -235.47636 -1.0811398 -2.0618461 0.23531676 -1.4168899 -235.47636 0 523100 -235.47636 -235.47636 0.26482103 0.2660037 0.4717642 0.05669519 -235.47636 0 523200 -235.47636 -235.47636 -0.59086982 -0.8495913 -0.34540568 -0.57761248 -235.47636 0 523300 -235.47636 -235.47636 -0.022075411 -0.031796223 0.0038787209 -0.03830873 -235.47636 0 523400 -235.47636 -235.47636 -0.048875326 -0.073033408 -0.055706931 -0.017885639 -235.47636 0 523500 -235.47636 -235.47636 -0.021689552 -0.029095278 -0.073296268 0.03732289 -235.47636 0 523600 -235.47636 -235.47636 -0.0013015949 -0.013341957 0.0066667706 0.0027704017 -235.47636 0 523700 -235.47636 -235.47636 -0.00024782292 0.000581892 -0.0027846787 0.0014593179 -235.47636 0 523800 -235.47636 -235.47636 -8.7291559e-06 3.358759e-06 -1.7319172e-06 -2.7814309e-05 -235.47636 0 523900 -235.47636 -235.47636 -4.7736164e-08 -3.1079056e-08 -5.9593155e-08 -5.253628e-08 -235.47636 0 524000 -235.47636 -235.47636 -5.5059574e-09 -6.9363261e-09 -5.9285497e-08 4.9703951e-08 -235.47636 0 524016 -235.47636 -235.47636 -1.6290489e-08 -2.3117623e-08 -5.4125558e-08 2.8371714e-08 -235.47636 0 Loop time of 25.0569 on 1 procs for 1208 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 = -235.472270321 -235.476358966 -235.476358966 Force two-norm initial, final = 0.921457 1.42839e-10 Force max component initial, final = 0.850714 1.17988e-10 Final line search alpha, max atom move = 1 1.17988e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.015 | 22.015 | 22.015 | 0.0 | 87.86 Neigh | 0.87713 | 0.87713 | 0.87713 | 0.0 | 3.50 Comm | 0.72169 | 0.72169 | 0.72169 | 0.0 | 2.88 Output | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.00 Modify | 0.0036025 | 0.0036025 | 0.0036025 | 0.0 | 0.01 Other | | 1.439 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 121 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 : 524016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524016 -235.56838 -235.56838 -94.640167 127.81728 -24.924332 -386.81345 -235.56838 0 524100 -235.57232 -235.57232 -3.3459259 19.559564 -16.94564 -12.651701 -235.57232 0 524200 -235.57248 -235.57248 -0.47188662 -0.75557791 -0.012542284 -0.64753967 -235.57248 0 524300 -235.57249 -235.57249 -0.1420576 -0.51498499 0.029084101 0.059728077 -235.57249 0 524400 -235.57249 -235.57249 -0.074100017 -0.10007572 -0.1769262 0.054701866 -235.57249 0 524500 -235.57249 -235.57249 -0.011197922 9.3074396e-05 -0.032058139 -0.0016287024 -235.57249 0 524600 -235.57249 -235.57249 -0.0061102471 0.0011780834 -0.0026679051 -0.016840919 -235.57249 0 524700 -235.57249 -235.57249 -0.00143615 -0.0036761362 -0.0034210033 0.0027886895 -235.57249 0 524800 -235.57249 -235.57249 -7.8358624e-07 -2.1753771e-06 5.5081169e-07 -7.2619335e-07 -235.57249 0 524900 -235.57249 -235.57249 2.0888054e-08 -1.9465547e-08 4.551432e-10 8.1674566e-08 -235.57249 0 524915 -235.57249 -235.57249 2.1611338e-08 4.2172755e-08 -2.8995014e-08 5.1656273e-08 -235.57249 0 Loop time of 19.1465 on 1 procs for 899 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 = -235.568377913 -235.572487633 -235.572487633 Force two-norm initial, final = 0.911281 1.60981e-10 Force max component initial, final = 0.843122 1.12609e-10 Final line search alpha, max atom move = 1 1.12609e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.47 | 16.47 | 16.47 | 0.0 | 86.02 Neigh | 1.2272 | 1.2272 | 1.2272 | 0.0 | 6.41 Comm | 0.498 | 0.498 | 0.498 | 0.0 | 2.60 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.0024915 | 0.0024915 | 0.0024915 | 0.0 | 0.01 Other | | 0.948 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 174 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 : 524915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524915 -235.65859 -235.65859 -87.776497 112.57731 -19.396485 -356.51031 -235.65859 0 525000 -235.66211 -235.66211 -0.34106868 -11.837525 10.21555 0.59876891 -235.66211 0 525100 -235.66216 -235.66216 -0.7031784 -1.9895225 -1.2282845 1.1082718 -235.66216 0 525200 -235.66216 -235.66216 0.78640082 0.44157615 0.47880668 1.4388196 -235.66216 0 525300 -235.66216 -235.66216 -0.69942863 -1.2454858 -0.18769302 -0.66510704 -235.66216 0 525400 -235.66216 -235.66216 0.13326037 0.1574975 0.15231364 0.089969956 -235.66216 0 525500 -235.66216 -235.66216 0.11806819 0.14799388 0.18162365 0.024587046 -235.66216 0 525600 -235.66216 -235.66216 -0.0045799406 0.064538117 0.19499988 -0.27327782 -235.66216 0 525700 -235.66216 -235.66216 0.078458484 0.059178329 0.00041940448 0.17577772 -235.66216 0 525800 -235.66216 -235.66216 -0.0030656883 -0.0040708521 -0.0029120557 -0.0022141573 -235.66216 0 525900 -235.66216 -235.66216 -0.0073523124 -0.010617512 -0.0060919273 -0.0053474981 -235.66216 0 526000 -235.66216 -235.66216 4.479102e-05 -0.0003333948 0.00047897983 -1.1211973e-05 -235.66216 0 526100 -235.66216 -235.66216 -3.7150389e-07 -6.9843786e-07 -7.9335501e-08 -3.367383e-07 -235.66216 0 526158 -235.66216 -235.66216 -5.4384334e-09 1.6312934e-08 -2.7092607e-08 -5.5356264e-09 -235.66216 0 Loop time of 25.5384 on 1 procs for 1243 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 = -235.658592352 -235.662157891 -235.662157891 Force two-norm initial, final = 0.836249 7.28851e-11 Force max component initial, final = 0.776856 5.9027e-11 Final line search alpha, max atom move = 1 5.9027e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.744 | 22.744 | 22.744 | 0.0 | 89.06 Neigh | 0.91821 | 0.91821 | 0.91821 | 0.0 | 3.60 Comm | 0.61003 | 0.61003 | 0.61003 | 0.0 | 2.39 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.0035183 | 0.0035183 | 0.0035183 | 0.0 | 0.01 Other | | 1.262 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526158 -235.73483 -235.73483 -73.321354 86.911599 -10.294805 -296.58086 -235.73483 0 526200 -235.73713 -235.73713 2.1607708 6.1010082 -9.2858604 9.6671647 -235.73713 0 526300 -235.73733 -235.73733 2.5521123 0.87348275 0.31548641 6.4673676 -235.73733 0 526400 -235.73734 -235.73734 -0.20152773 -0.35284253 -0.20917121 -0.04256945 -235.73734 0 526500 -235.73734 -235.73734 0.33019927 0.068785515 0.40336645 0.51844584 -235.73734 0 526600 -235.73734 -235.73734 -0.079404787 -0.091103497 -0.08538958 -0.061721284 -235.73734 0 526700 -235.73734 -235.73734 0.021919252 0.06614231 0.041068856 -0.041453411 -235.73734 0 526800 -235.73734 -235.73734 -0.023966862 -0.025630963 0.0040614914 -0.050331116 -235.73734 0 526900 -235.73734 -235.73734 -0.0031162623 -0.0025888349 -0.0044464553 -0.0023134967 -235.73734 0 527000 -235.73734 -235.73734 -5.1340971e-05 -5.8896998e-06 -3.5035894e-05 -0.00011309732 -235.73734 0 527100 -235.73734 -235.73734 -6.7405428e-07 -5.9276311e-06 2.061376e-06 1.8440922e-06 -235.73734 0 527153 -235.73734 -235.73734 2.7013906e-08 1.5576685e-08 -1.9683244e-08 8.5148277e-08 -235.73734 0 Loop time of 20.814 on 1 procs for 995 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 = -235.734829016 -235.737342458 -235.737342458 Force two-norm initial, final = 0.691203 2.8232e-10 Force max component initial, final = 0.646106 1.85521e-10 Final line search alpha, max atom move = 1 1.85521e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 88.26 Neigh | 1.0185 | 1.0185 | 1.0185 | 0.0 | 4.89 Comm | 0.42129 | 0.42129 | 0.42129 | 0.0 | 2.02 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.019183 | 0.019183 | 0.019183 | 0.0 | 0.09 Other | | 0.9849 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 136 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 : 527153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527153 -235.78893 -235.78893 -52.082571 50.161761 2.0405691 -208.45004 -235.78893 0 527200 -235.79012 -235.79012 -0.76232541 -2.3437398 -0.99843438 1.055198 -235.79012 0 527300 -235.79018 -235.79018 -1.0078605 -1.062101 -0.49614185 -1.4653388 -235.79018 0 527400 -235.79018 -235.79018 -2.0755626 -1.462418 -2.9919409 -1.7723287 -235.79018 0 527500 -235.79018 -235.79018 0.27529781 -0.072059698 -1.1475397 2.0454928 -235.79018 0 527600 -235.79019 -235.79019 -0.015832531 0.024538844 -0.079383496 0.0073470587 -235.79019 0 527700 -235.79019 -235.79019 -0.039377317 -0.02380466 -0.027972189 -0.066355102 -235.79019 0 527800 -235.79019 -235.79019 0.014383522 0.013019444 0.0024170434 0.027714078 -235.79019 0 527852 -235.79019 -235.79019 -0.02118312 -0.024866104 -0.033695716 -0.0049875408 -235.79019 0 Loop time of 14.4669 on 1 procs for 699 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 = -235.788926068 -235.790187263 -235.790187263 Force two-norm initial, final = 0.479816 0.000100523 Force max component initial, final = 0.45402 7.33839e-05 Final line search alpha, max atom move = 1 7.33839e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 87.80 Neigh | 0.63902 | 0.63902 | 0.63902 | 0.0 | 4.42 Comm | 0.31347 | 0.31347 | 0.31347 | 0.0 | 2.17 Output | 0.017292 | 0.017292 | 0.017292 | 0.0 | 0.12 Modify | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.01 Other | | 0.7928 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 527852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527852 -235.81443 -235.81443 -24.338737 6.5818927 16.869511 -96.467616 -235.81443 0 527900 -235.8147 -235.8147 -2.5165667 -2.8954378 -0.57453071 -4.0797316 -235.8147 0 528000 -235.81472 -235.81472 0.84433267 1.31366 0.51084219 0.70849584 -235.81472 0 528100 -235.81472 -235.81472 0.29102947 -0.20965083 1.6850849 -0.60234564 -235.81472 0 528200 -235.81472 -235.81472 -0.44388832 -0.08303432 -0.59581473 -0.65281591 -235.81472 0 528300 -235.81472 -235.81472 0.045510662 -0.025138824 0.085291754 0.076379057 -235.81472 0 528400 -235.81472 -235.81472 0.05348577 0.02940922 0.04675237 0.084295719 -235.81472 0 528500 -235.81472 -235.81472 -0.011258269 0.044776901 0.036037966 -0.11458968 -235.81472 0 528600 -235.81472 -235.81472 0.005335404 -0.010138038 -0.02042544 0.04656969 -235.81472 0 528700 -235.81472 -235.81472 3.2696464e-05 5.2399162e-05 1.7795857e-05 2.7894372e-05 -235.81472 0 528800 -235.81472 -235.81472 9.8029949e-07 1.7264647e-06 3.4692309e-07 8.6751068e-07 -235.81472 0 528804 -235.81472 -235.81472 -3.1206156e-05 -2.7256036e-05 -2.9107515e-05 -3.7254918e-05 -235.81472 0 Loop time of 19.337 on 1 procs for 952 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 = -235.814426313 -235.814723299 -235.814723299 Force two-norm initial, final = 0.220467 1.1908e-07 Force max component initial, final = 0.210085 8.11366e-08 Final line search alpha, max atom move = 1 8.11366e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.187 | 17.187 | 17.187 | 0.0 | 88.88 Neigh | 0.58477 | 0.58477 | 0.58477 | 0.0 | 3.02 Comm | 0.4232 | 0.4232 | 0.4232 | 0.0 | 2.19 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.01 Other | | 1.139 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 528804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528804 -235.80846 -235.80846 6.1962254 -40.044805 32.700217 25.933264 -235.80846 0 528900 -235.80852 -235.80852 -0.13204682 -0.19185935 -0.7586917 0.55441058 -235.80852 0 529000 -235.80852 -235.80852 0.58255288 0.62135531 0.13779695 0.98850638 -235.80852 0 529100 -235.80852 -235.80852 -0.48852854 -0.35276063 -1.1565642 0.043739245 -235.80852 0 529200 -235.80852 -235.80852 -0.22305897 -0.068433948 -0.26959845 -0.33114453 -235.80852 0 529300 -235.80852 -235.80852 -0.014827057 -0.0033728389 0.061557146 -0.10266548 -235.80852 0 529400 -235.80852 -235.80852 -0.002567366 0.0033199879 0.0045922655 -0.015614351 -235.80852 0 529500 -235.80852 -235.80852 -0.00014958173 -3.8062591e-05 -3.4361395e-05 -0.00037632122 -235.80852 0 529575 -235.80852 -235.80852 3.1272226e-09 -7.5517684e-07 7.0381667e-07 6.0741844e-08 -235.80852 0 Loop time of 15.4346 on 1 procs for 771 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.808461744 -235.808520004 -235.808520004 Force two-norm initial, final = 0.128004 1.06943e-08 Force max component initial, final = 0.0872032 2.26203e-09 Final line search alpha, max atom move = 0.5 1.13102e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.969 | 13.969 | 13.969 | 0.0 | 90.51 Neigh | 0.23371 | 0.23371 | 0.23371 | 0.0 | 1.51 Comm | 0.27477 | 0.27477 | 0.27477 | 0.0 | 1.78 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 0.01 Other | | 0.9543 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529575 -235.77284 -235.77284 35.424851 -83.910958 46.553025 143.63248 -235.77284 0 529600 -235.77339 -235.77339 16.053102 21.395125 15.865905 10.898276 -235.77339 0 529700 -235.77345 -235.77345 0.38981912 -0.10957287 0.53057766 0.74845258 -235.77345 0 529800 -235.77345 -235.77345 -0.018286314 -0.02818603 -0.037975455 0.011302543 -235.77345 0 529900 -235.77345 -235.77345 -0.023701671 -0.30311321 -0.20515053 0.43715872 -235.77345 0 529958 -235.77345 -235.77345 -0.00012888392 0.0031395871 -9.9437267e-05 -0.0034268016 -235.77345 0 Loop time of 8.05589 on 1 procs for 383 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 = -235.772837315 -235.773448899 -235.773448899 Force two-norm initial, final = 0.384052 2.25637e-05 Force max component initial, final = 0.312785 7.46194e-06 Final line search alpha, max atom move = 1 7.46194e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9613 | 6.9613 | 6.9613 | 0.0 | 86.41 Neigh | 0.37197 | 0.37197 | 0.37197 | 0.0 | 4.62 Comm | 0.25183 | 0.25183 | 0.25183 | 0.0 | 3.13 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.017376 | 0.017376 | 0.017376 | 0.0 | 0.22 Other | | 0.4532 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 529958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529958 -235.71345 -235.71345 60.260817 -119.73848 57.489641 243.03129 -235.71345 0 530000 -235.71498 -235.71498 1.2569548 0.71193108 2.3712265 0.68770681 -235.71498 0 530100 -235.71507 -235.71507 0.51608556 0.35860394 2.4278344 -1.2381816 -235.71507 0 530200 -235.71507 -235.71507 -0.12097528 0.27816572 -0.35012035 -0.29097119 -235.71507 0 530300 -235.71507 -235.71507 0.1160854 -0.07154416 -0.082253837 0.50205419 -235.71507 0 530400 -235.71507 -235.71507 -0.0019420842 -0.0023812149 0.0023157032 -0.0057607409 -235.71507 0 530500 -235.71507 -235.71507 -7.4788954e-05 -0.0002519268 -9.4622273e-06 3.702217e-05 -235.71507 0 530600 -235.71507 -235.71507 -3.2134513e-05 -3.0194311e-06 -6.3832459e-05 -2.9551649e-05 -235.71507 0 530700 -235.71507 -235.71507 -3.0262637e-07 -1.2002802e-07 -4.8783815e-07 -3.0001294e-07 -235.71507 0 530745 -235.71507 -235.71507 -2.0648957e-09 -3.8652709e-08 3.1440714e-08 1.0173083e-09 -235.71507 0 Loop time of 16.1849 on 1 procs for 787 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 = -235.71344737 -235.715070684 -235.715070684 Force two-norm initial, final = 0.616583 1.15883e-10 Force max component initial, final = 0.529291 8.42134e-11 Final line search alpha, max atom move = 1 8.42134e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.35 | 14.35 | 14.35 | 0.0 | 88.66 Neigh | 0.59901 | 0.59901 | 0.59901 | 0.0 | 3.70 Comm | 0.41847 | 0.41847 | 0.41847 | 0.0 | 2.59 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.01 Other | | 0.815 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530745 -235.63844 -235.63844 76.685349 -143.89287 62.571725 311.37719 -235.63844 0 530800 -235.6409 -235.6409 8.6969658 17.081687 -9.5732222 18.582432 -235.6409 0 530900 -235.64102 -235.64102 3.0938644 5.6244579 -0.48053535 4.1376708 -235.64102 0 531000 -235.64103 -235.64103 0.56669073 0.68027085 0.93198917 0.087812171 -235.64103 0 531100 -235.64103 -235.64103 -0.38475447 -0.035473168 -0.68367149 -0.43511877 -235.64103 0 531200 -235.64103 -235.64103 0.034368202 0.12079708 -0.041763485 0.02407101 -235.64103 0 531293 -235.64103 -235.64103 -0.0094607323 -0.017832548 -0.0060994522 -0.0044501966 -235.64103 0 Loop time of 11.8828 on 1 procs for 548 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.638444664 -235.641030211 -235.641030211 Force two-norm initial, final = 0.776768 5.94809e-05 Force max component initial, final = 0.678244 3.88611e-05 Final line search alpha, max atom move = 1 3.88611e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.056 | 10.056 | 10.056 | 0.0 | 84.62 Neigh | 0.9713 | 0.9713 | 0.9713 | 0.0 | 8.17 Comm | 0.35459 | 0.35459 | 0.35459 | 0.0 | 2.98 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.01 Other | | 0.4993 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 140 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 : 531293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531293 -235.588 -235.588 53.534296 2.8927885 -57.850104 215.5602 -235.588 0 531300 -235.58881 -235.58881 -7.2776465 -0.47278321 -19.35495 -2.0052067 -235.58881 0 531400 -235.58922 -235.58922 1.6765969 2.1278797 -0.3310016 3.2329127 -235.58922 0 531500 -235.58922 -235.58922 0.078599409 0.41820198 -0.33108355 0.14867979 -235.58922 0 531600 -235.58922 -235.58922 -0.010317264 -0.27199331 0.12938841 0.11165311 -235.58922 0 531700 -235.58922 -235.58922 -0.0057649574 -0.0066946331 -0.0059963267 -0.0046039124 -235.58922 0 531782 -235.58922 -235.58922 -0.00023383599 -0.00024817635 -0.00022295153 -0.00023038008 -235.58922 0 Loop time of 10.2581 on 1 procs for 489 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 = -235.588003964 -235.589219335 -235.589219335 Force two-norm initial, final = 0.499105 1.37975e-06 Force max component initial, final = 0.469629 5.40765e-07 Final line search alpha, max atom move = 1 5.40765e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0265 | 9.0265 | 9.0265 | 0.0 | 87.99 Neigh | 0.53238 | 0.53238 | 0.53238 | 0.0 | 5.19 Comm | 0.28025 | 0.28025 | 0.28025 | 0.0 | 2.73 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.4173 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 531782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531782 -235.49748 -235.49748 93.365056 -149.42095 49.339418 380.1767 -235.49748 0 531800 -235.50058 -235.50058 17.935896 -86.828305 54.344298 86.291695 -235.50058 0 531900 -235.50112 -235.50112 10.150509 16.108299 2.1277311 12.215498 -235.50112 0 532000 -235.50113 -235.50113 -1.2124289 -1.4632275 -1.3882713 -0.785788 -235.50113 0 532100 -235.50113 -235.50113 0.86952131 1.2738824 -0.0065971376 1.3412786 -235.50113 0 532200 -235.50113 -235.50113 -0.38295741 -0.39777753 -0.36172074 -0.38937396 -235.50113 0 532300 -235.50113 -235.50113 -0.064628282 0.030143481 -0.018928745 -0.20509958 -235.50113 0 532400 -235.50113 -235.50113 -0.032903166 -0.11843021 -0.074352268 0.094072981 -235.50113 0 532500 -235.50113 -235.50113 0.078708899 0.020647574 0.14857452 0.0669046 -235.50113 0 532600 -235.50113 -235.50113 -0.0032248252 -0.014109933 0.00019760779 0.0042378496 -235.50113 0 532700 -235.50113 -235.50113 0.0011510964 0.0021164845 0.0010031944 0.00033361044 -235.50113 0 532800 -235.50113 -235.50113 -0.00078738049 -0.0021755966 0.00018825152 -0.00037479637 -235.50113 0 532900 -235.50113 -235.50113 1.7044687e-07 1.4774083e-07 2.0188459e-07 1.6171519e-07 -235.50113 0 533000 -235.50113 -235.50113 -1.7568501e-08 -3.0361018e-08 -1.0892948e-08 -1.1451537e-08 -235.50113 0 533091 -235.50113 -235.50113 1.665901e-09 9.8026178e-10 1.1122488e-09 2.9051923e-09 -235.50113 0 Loop time of 26.7806 on 1 procs for 1309 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 = -235.497475168 -235.501134152 -235.501134152 Force two-norm initial, final = 0.917734 7.53139e-12 Force max component initial, final = 0.828389 6.32946e-12 Final line search alpha, max atom move = 1 6.32946e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.823 | 23.823 | 23.823 | 0.0 | 88.96 Neigh | 0.97469 | 0.97469 | 0.97469 | 0.0 | 3.64 Comm | 0.58173 | 0.58173 | 0.58173 | 0.0 | 2.17 Output | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.00 Modify | 0.0036964 | 0.0036964 | 0.0036964 | 0.0 | 0.01 Other | | 1.397 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 533091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533091 -235.41098 -235.41098 92.173785 -148.32399 46.967364 377.87798 -235.41098 0 533100 -235.41372 -235.41372 73.399248 161.20699 78.372308 -19.381554 -235.41372 0 533200 -235.4145 -235.4145 -0.46762352 -0.30915035 -0.51781338 -0.57590681 -235.4145 0 533300 -235.41452 -235.41452 0.27782899 0.25249562 0.24928351 0.33170784 -235.41452 0 533400 -235.41452 -235.41452 0.052794137 0.33740088 -0.16481244 -0.014206037 -235.41452 0 533500 -235.41452 -235.41452 -0.17262649 0.23008091 -0.28895973 -0.45900064 -235.41452 0 533600 -235.41452 -235.41452 0.12741309 0.14677843 0.047422033 0.18803879 -235.41452 0 533700 -235.41452 -235.41452 -0.036503366 0.0025212196 -0.038135691 -0.073895627 -235.41452 0 533800 -235.41452 -235.41452 0.0091166327 0.0065621092 0.011896455 0.008891334 -235.41452 0 533900 -235.41452 -235.41452 0.00020137786 0.0023563847 -0.012849153 0.011096902 -235.41452 0 534000 -235.41452 -235.41452 -0.00019349206 0.0004682384 0.0019867769 -0.0030354915 -235.41452 0 534100 -235.41452 -235.41452 0.00025860273 0.00019441482 -0.00024330763 0.00082470099 -235.41452 0 534200 -235.41452 -235.41452 -2.7257455e-06 8.9589844e-06 7.0978068e-06 -2.4234028e-05 -235.41452 0 534300 -235.41452 -235.41452 3.8125911e-07 6.107825e-08 4.7510107e-07 6.0759802e-07 -235.41452 0 534400 -235.41452 -235.41452 -9.0289366e-10 -2.3979681e-10 -2.2430693e-10 -2.2445772e-09 -235.41452 0 534500 -235.41452 -235.41452 3.5112203e-10 4.3002109e-10 7.0789776e-11 5.5255522e-10 -235.41452 0 Loop time of 28.3936 on 1 procs for 1409 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 = -235.410978066 -235.414520181 -235.414520181 Force two-norm initial, final = 0.911445 1.97231e-12 Force max component initial, final = 0.823589 1.20416e-12 Final line search alpha, max atom move = 1 1.20416e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.67 | 25.67 | 25.67 | 0.0 | 90.41 Neigh | 0.51349 | 0.51349 | 0.51349 | 0.0 | 1.81 Comm | 0.69222 | 0.69222 | 0.69222 | 0.0 | 2.44 Output | 0.017718 | 0.017718 | 0.017718 | 0.0 | 0.06 Modify | 0.0037007 | 0.0037007 | 0.0037007 | 0.0 | 0.01 Other | | 1.496 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 534500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534500 -235.33169 -235.33169 86.45 -136.74803 43.335024 352.76301 -235.33169 0 534600 -235.33468 -235.33468 2.1777645 3.6701466 4.7665778 -1.903431 -235.33468 0 534700 -235.3347 -235.3347 -0.61711537 1.0767843 -1.617395 -1.3107353 -235.3347 0 534800 -235.33471 -235.33471 -0.2138722 -0.18432761 -0.13869464 -0.31859436 -235.33471 0 534900 -235.33471 -235.33471 -0.10523678 -0.23967617 -0.12293393 0.04689976 -235.33471 0 535000 -235.33471 -235.33471 -0.057649256 -0.037953117 0.017266316 -0.15226097 -235.33471 0 535100 -235.33471 -235.33471 0.0303891 -0.014346931 0.019308496 0.086205737 -235.33471 0 535200 -235.33471 -235.33471 -0.00053146507 -3.8562615e-05 0.0011286285 -0.0026844611 -235.33471 0 535300 -235.33471 -235.33471 -4.7427564e-08 1.4122745e-06 -1.4368228e-06 -1.1773439e-07 -235.33471 0 535400 -235.33471 -235.33471 -4.7415771e-08 -3.251276e-08 -1.0274946e-07 -6.9850914e-09 -235.33471 0 535457 -235.33471 -235.33471 2.947976e-09 -1.0532431e-09 8.1374725e-10 9.0834239e-09 -235.33471 0 Loop time of 19.9043 on 1 procs for 957 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 = -235.331687418 -235.334712377 -235.334712377 Force two-norm initial, final = 0.849217 2.90043e-11 Force max component initial, final = 0.76905 1.98006e-11 Final line search alpha, max atom move = 1 1.98006e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.285 | 17.285 | 17.285 | 0.0 | 86.84 Neigh | 0.83953 | 0.83953 | 0.83953 | 0.0 | 4.22 Comm | 0.53019 | 0.53019 | 0.53019 | 0.0 | 2.66 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.01898 | 0.01898 | 0.01898 | 0.0 | 0.10 Other | | 1.23 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 122 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 : 535457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535457 -235.26332 -235.26332 74.375389 -120.42321 37.342776 306.2066 -235.26332 0 535500 -235.2655 -235.2655 -5.9046404 -26.214854 -1.3598077 9.8607403 -235.2655 0 535600 -235.26559 -235.26559 -4.6805909 -9.1194033 -1.6809467 -3.2414227 -235.26559 0 535700 -235.26559 -235.26559 0.44943496 1.2728561 0.86836012 -0.79291134 -235.26559 0 535800 -235.26559 -235.26559 0.12670275 0.13259866 0.110034 0.13747558 -235.26559 0 535900 -235.26559 -235.26559 -0.012621002 -0.0047948364 -0.013981064 -0.019087106 -235.26559 0 535998 -235.26559 -235.26559 -0.0048220865 -0.0029689427 -0.0077059592 -0.0037913576 -235.26559 0 Loop time of 11.4139 on 1 procs for 541 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 = -235.263320525 -235.265592078 -235.265592078 Force two-norm initial, final = 0.738479 2.33959e-05 Force max component initial, final = 0.667718 1.6806e-05 Final line search alpha, max atom move = 1 1.6806e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9469 | 9.9469 | 9.9469 | 0.0 | 87.15 Neigh | 0.58597 | 0.58597 | 0.58597 | 0.0 | 5.13 Comm | 0.2857 | 0.2857 | 0.2857 | 0.0 | 2.50 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 0.01 Other | | 0.5934 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 535998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535998 -235.20837 -235.20837 60.149984 -96.735689 29.328343 247.8573 -235.20837 0 536000 -235.20849 -235.20849 18.289913 36.967041 29.327574 -11.424875 -235.20849 0 536100 -235.20983 -235.20983 0.18844601 -1.9557798 -0.36592588 2.8870437 -235.20983 0 536200 -235.20985 -235.20985 -0.90115085 -0.62910074 -0.71292335 -1.3614285 -235.20985 0 536300 -235.20985 -235.20985 -0.14340854 -0.66309269 -0.5931705 0.82603758 -235.20985 0 536400 -235.20985 -235.20985 0.10387083 0.19640244 0.08062299 0.034587068 -235.20985 0 536500 -235.20985 -235.20985 -0.0021067891 -0.0037953379 0.0033067243 -0.0058317536 -235.20985 0 536600 -235.20985 -235.20985 0.0014603464 0.0015972101 0.001365508 0.001418321 -235.20985 0 536700 -235.20985 -235.20985 8.0567194e-05 3.9657796e-05 0.00012135716 8.0686627e-05 -235.20985 0 536800 -235.20985 -235.20985 -2.6952337e-09 1.2532342e-09 -2.2155548e-09 -7.1233804e-09 -235.20985 0 536900 -235.20985 -235.20985 -1.2039741e-09 -6.1217465e-10 9.6821132e-10 -3.9679591e-09 -235.20985 0 536906 -235.20985 -235.20985 -4.336168e-09 5.2560405e-10 -2.3058143e-09 -1.1228294e-08 -235.20985 0 Loop time of 19.0851 on 1 procs for 908 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 = -235.20837231 -235.209854193 -235.209854193 Force two-norm initial, final = 0.596969 2.51867e-11 Force max component initial, final = 0.540598 2.44885e-11 Final line search alpha, max atom move = 1 2.44885e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.149 | 17.149 | 17.149 | 0.0 | 89.86 Neigh | 0.54468 | 0.54468 | 0.54468 | 0.0 | 2.85 Comm | 0.42857 | 0.42857 | 0.42857 | 0.0 | 2.25 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.05165 | 0.05165 | 0.05165 | 0.0 | 0.27 Other | | 0.9106 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 536906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536906 -235.16847 -235.16847 43.351524 -71.315383 21.116178 180.25378 -235.16847 0 537000 -235.16925 -235.16925 -2.1181949 -3.3776584 -1.2079555 -1.768971 -235.16925 0 537100 -235.16926 -235.16926 0.24634936 -0.15610341 0.61392779 0.28122369 -235.16926 0 537200 -235.16926 -235.16926 -0.10738254 -0.22923201 -0.32116931 0.22825371 -235.16926 0 537300 -235.16926 -235.16926 -0.012694541 -0.048424197 0.0068239746 0.0035165996 -235.16926 0 537400 -235.16926 -235.16926 -0.0095601209 -0.018132291 0.051793167 -0.062341239 -235.16926 0 537500 -235.16926 -235.16926 -5.7986741e-05 6.7374636e-05 -0.00020408443 -3.7250432e-05 -235.16926 0 537522 -235.16926 -235.16926 -7.0318235e-06 -5.9201091e-05 -5.8385753e-05 9.6491373e-05 -235.16926 0 Loop time of 12.7439 on 1 procs for 616 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 = -235.168467854 -235.169257464 -235.169257464 Force two-norm initial, final = 0.434921 2.80582e-07 Force max component initial, final = 0.39322 2.10486e-07 Final line search alpha, max atom move = 1 2.10486e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.259 | 11.259 | 11.259 | 0.0 | 88.35 Neigh | 0.48968 | 0.48968 | 0.48968 | 0.0 | 3.84 Comm | 0.26028 | 0.26028 | 0.26028 | 0.0 | 2.04 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.018084 | 0.018084 | 0.018084 | 0.0 | 0.14 Other | | 0.7162 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537522 -235.14458 -235.14458 26.584161 -42.413091 13.005825 109.15975 -235.14458 0 537600 -235.14487 -235.14487 2.2391094 11.354904 -7.6609588 3.0233827 -235.14487 0 537700 -235.14487 -235.14487 1.205458 1.7640255 1.2932406 0.5591079 -235.14487 0 537800 -235.14487 -235.14487 0.44780285 0.31359041 0.36042029 0.66939785 -235.14487 0 537900 -235.14487 -235.14487 0.0093388982 -0.033277311 0.017626111 0.043667894 -235.14487 0 538000 -235.14487 -235.14487 0.0035350017 0.056312071 -0.0042925512 -0.041414514 -235.14487 0 538100 -235.14487 -235.14487 0.0018874315 0.0036466162 0.0034693526 -0.0014536744 -235.14487 0 538200 -235.14487 -235.14487 -1.0503459e-05 7.309257e-06 -1.6072125e-05 -2.2747509e-05 -235.14487 0 538300 -235.14487 -235.14487 6.237322e-08 8.847041e-08 5.147314e-08 4.7176111e-08 -235.14487 0 538327 -235.14487 -235.14487 -6.378551e-09 -1.0025523e-08 2.1080006e-09 -1.1218131e-08 -235.14487 0 Loop time of 16.2665 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 = -235.144581171 -235.144874362 -235.144874362 Force two-norm initial, final = 0.262858 3.75198e-11 Force max component initial, final = 0.238161 2.44748e-11 Final line search alpha, max atom move = 1 2.44748e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.597 | 14.597 | 14.597 | 0.0 | 89.74 Neigh | 0.31598 | 0.31598 | 0.31598 | 0.0 | 1.94 Comm | 0.29642 | 0.29642 | 0.29642 | 0.0 | 1.82 Output | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.10 Modify | 0.04282 | 0.04282 | 0.04282 | 0.0 | 0.26 Other | | 0.9975 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 538327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538327 -235.13726 -235.13726 7.3822926 -14.037454 3.8910911 32.293241 -235.13726 0 538400 -235.13729 -235.13729 0.044929931 -0.016603975 0.58110058 -0.42970681 -235.13729 0 538500 -235.13729 -235.13729 0.17713964 0.25630237 0.067286224 0.20783033 -235.13729 0 538600 -235.13729 -235.13729 -0.14372498 -0.070350574 -0.066372416 -0.29445194 -235.13729 0 538700 -235.13729 -235.13729 -0.011345245 -0.012314718 -0.015548675 -0.0061723422 -235.13729 0 538800 -235.13729 -235.13729 -0.017129525 -0.02062523 -0.012028628 -0.018734718 -235.13729 0 538900 -235.13729 -235.13729 0.0065812667 0.0069760448 0.0024417496 0.010326006 -235.13729 0 539000 -235.13729 -235.13729 -0.0015281727 8.5345253e-05 0.0020085115 -0.0066783748 -235.13729 0 539100 -235.13729 -235.13729 -0.00038307657 -0.00029862908 0.00031430372 -0.0011649043 -235.13729 0 539200 -235.13729 -235.13729 -3.4439038e-05 7.1050744e-05 0.00022459307 -0.00039896093 -235.13729 0 539257 -235.13729 -235.13729 -6.0082823e-05 -0.00022654864 -0.00033193094 0.00037823112 -235.13729 0 Loop time of 18.5033 on 1 procs for 930 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 = -235.137255326 -235.13729261 -235.13729261 Force two-norm initial, final = 0.0797591 1.88019e-06 Force max component initial, final = 0.0704622 8.25274e-07 Final line search alpha, max atom move = 1 8.25274e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.108 | 17.108 | 17.108 | 0.0 | 92.46 Neigh | 0.062365 | 0.062365 | 0.062365 | 0.0 | 0.34 Comm | 0.42407 | 0.42407 | 0.42407 | 0.0 | 2.29 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0024409 | 0.0024409 | 0.0024409 | 0.0 | 0.01 Other | | 0.9064 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 539257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539257 -235.14662 -235.14662 -9.8288981 15.947669 -5.2676212 -40.166742 -235.14662 0 539300 -235.14667 -235.14667 0.46575285 2.1907558 -1.6985559 0.9050586 -235.14667 0 539400 -235.14667 -235.14667 0.15160863 -0.015281464 0.41000666 0.060100712 -235.14667 0 539500 -235.14667 -235.14667 -0.014702003 -0.032495309 -0.0095725007 -0.0020381995 -235.14667 0 539600 -235.14667 -235.14667 0.00095786464 0.019114566 -0.044858972 0.028618 -235.14667 0 539700 -235.14667 -235.14667 -0.0014041339 0.00080246906 0.000616861 -0.0056317318 -235.14667 0 539800 -235.14667 -235.14667 -0.0012002114 -0.0015852331 -0.00062046255 -0.0013949385 -235.14667 0 539900 -235.14667 -235.14667 -6.2401877e-05 -4.0705164e-06 2.6988627e-05 -0.00021012374 -235.14667 0 539937 -235.14667 -235.14667 0.00014035458 -0.00039230395 0.00075014057 6.3227129e-05 -235.14667 0 Loop time of 13.7415 on 1 procs for 680 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 = -235.146617104 -235.146669019 -235.146669019 Force two-norm initial, final = 0.0976959 1.86711e-06 Force max component initial, final = 0.0876438 1.63677e-06 Final line search alpha, max atom move = 1 1.63677e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 90.60 Neigh | 0.22397 | 0.22397 | 0.22397 | 0.0 | 1.63 Comm | 0.33652 | 0.33652 | 0.33652 | 0.0 | 2.45 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 0.01 Other | | 0.7295 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 539937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539937 -235.17248 -235.17248 -28.078684 44.330932 -13.611322 -114.95566 -235.17248 0 540000 -235.17279 -235.17279 -0.92887724 -2.4294536 -0.71249896 0.35532082 -235.17279 0 540100 -235.1728 -235.1728 0.18805971 0.44243917 0.1725286 -0.050788639 -235.1728 0 540200 -235.1728 -235.1728 0.043565218 0.11881816 -0.0030102631 0.014887754 -235.1728 0 540300 -235.1728 -235.1728 -0.0009777095 0.0016144749 -0.0026964575 -0.0018511459 -235.1728 0 540400 -235.1728 -235.1728 0.0019446031 0.0068813655 0.002175475 -0.0032230313 -235.1728 0 540500 -235.1728 -235.1728 0.00013320422 0.00078380598 -0.0022038752 0.0018196819 -235.1728 0 540600 -235.1728 -235.1728 -0.00059006201 -0.0015080071 0.00022274633 -0.00048492528 -235.1728 0 540700 -235.1728 -235.1728 4.358481e-05 5.2366341e-05 -9.7328499e-05 0.00017571659 -235.1728 0 540800 -235.1728 -235.1728 -8.0915042e-08 -3.9282106e-08 2.4386182e-08 -2.278492e-07 -235.1728 0 540898 -235.1728 -235.1728 -1.7520247e-08 -1.0996291e-08 -8.6180747e-09 -3.2946375e-08 -235.1728 0 Loop time of 19.3679 on 1 procs for 961 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 = -235.172475098 -235.17280464 -235.17280464 Force two-norm initial, final = 0.276435 7.8394e-11 Force max component initial, final = 0.250825 7.18885e-11 Final line search alpha, max atom move = 1 7.18885e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.638 | 17.638 | 17.638 | 0.0 | 91.07 Neigh | 0.23516 | 0.23516 | 0.23516 | 0.0 | 1.21 Comm | 0.45735 | 0.45735 | 0.45735 | 0.0 | 2.36 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.01 Other | | 1.034 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540898 -235.21422 -235.21422 -44.542855 70.434045 -21.588799 -182.47381 -235.21422 0 540900 -235.21429 -235.21429 -21.405742 -31.831775 -27.340043 -5.0454081 -235.21429 0 541000 -235.21505 -235.21505 0.37778025 0.34652896 0.46845362 0.31835818 -235.21505 0 541100 -235.21506 -235.21506 -0.61562756 -0.021356084 -0.76444237 -1.0610842 -235.21506 0 541200 -235.21506 -235.21506 0.39319547 0.51962567 0.47854557 0.18141516 -235.21506 0 541300 -235.21506 -235.21506 -0.054671493 0.042542882 -0.33196254 0.12540518 -235.21506 0 541400 -235.21506 -235.21506 0.0057116888 -0.0029814344 0.010901087 0.009215414 -235.21506 0 541500 -235.21506 -235.21506 0.016191711 0.032528643 0.0074048036 0.0086416857 -235.21506 0 541600 -235.21506 -235.21506 -0.0016706237 -0.0059614642 0.00032370946 0.00062588351 -235.21506 0 541700 -235.21506 -235.21506 6.179107e-07 -5.5286335e-05 5.1926861e-05 5.2132063e-06 -235.21506 0 541760 -235.21506 -235.21506 -9.9770598e-09 1.8964007e-06 -1.4708246e-06 -4.5550727e-07 -235.21506 0 Loop time of 17.7224 on 1 procs for 862 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 = -235.214224785 -235.215060842 -235.215060842 Force two-norm initial, final = 0.438809 5.38923e-09 Force max component initial, final = 0.39811 4.13651e-09 Final line search alpha, max atom move = 1 4.13651e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 89.56 Neigh | 0.42806 | 0.42806 | 0.42806 | 0.0 | 2.42 Comm | 0.51112 | 0.51112 | 0.51112 | 0.0 | 2.88 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 0.01 Other | | 0.9074 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541760 -235.27081 -235.27081 -59.453298 94.005784 -28.970928 -243.39475 -235.27081 0 541800 -235.27225 -235.27225 -6.9778397 -14.337583 -1.7502804 -4.8456556 -235.27225 0 541900 -235.27231 -235.27231 -1.1640166 -3.444257 1.6412289 -1.6890217 -235.27231 0 542000 -235.27232 -235.27232 -0.25003134 1.8100487 -2.3807821 -0.17936065 -235.27232 0 542100 -235.27232 -235.27232 0.83850701 1.0842792 0.39817478 1.033067 -235.27232 0 542200 -235.27232 -235.27232 -0.072818117 -0.14417959 -0.027960846 -0.046313916 -235.27232 0 542300 -235.27232 -235.27232 -0.043811814 -0.15770024 -0.021598696 0.04786349 -235.27232 0 542400 -235.27232 -235.27232 -0.010998272 0.005718258 -0.033498342 -0.005214731 -235.27232 0 542500 -235.27232 -235.27232 0.0031707266 0.0068683672 -0.00023806353 0.0028818762 -235.27232 0 542600 -235.27232 -235.27232 6.8321301e-06 2.30906e-06 1.1177171e-05 7.0101597e-06 -235.27232 0 542700 -235.27232 -235.27232 1.0718762e-06 2.9341489e-06 3.0015243e-06 -2.7200446e-06 -235.27232 0 542800 -235.27232 -235.27232 -1.9102295e-08 -4.3553916e-08 -7.5816141e-08 6.2063173e-08 -235.27232 0 542900 -235.27232 -235.27232 -4.9224941e-12 2.7884857e-09 -9.0464566e-09 6.2432035e-09 -235.27232 0 542948 -235.27232 -235.27232 -4.891813e-09 -3.3507914e-09 -3.3111425e-09 -8.013505e-09 -235.27232 0 Loop time of 24.5315 on 1 procs for 1188 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 = -235.270808352 -235.272318626 -235.272318626 Force two-norm initial, final = 0.585411 2.05162e-11 Force max component initial, final = 0.53095 1.7482e-11 Final line search alpha, max atom move = 1 1.7482e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.959 | 21.959 | 21.959 | 0.0 | 89.51 Neigh | 0.81687 | 0.81687 | 0.81687 | 0.0 | 3.33 Comm | 0.55565 | 0.55565 | 0.55565 | 0.0 | 2.27 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.00 Modify | 0.0033929 | 0.0033929 | 0.0033929 | 0.0 | 0.01 Other | | 1.196 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 542948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542948 -235.34047 -235.34047 -71.848034 114.86485 -35.428583 -294.98037 -235.34047 0 543000 -235.34262 -235.34262 -0.83282698 -2.5569715 4.5503587 -4.4918682 -235.34262 0 543100 -235.34272 -235.34272 -5.1322053 3.4640214 -17.644298 -1.2163394 -235.34272 0 543200 -235.34272 -235.34272 0.32136776 0.51379309 0.22029723 0.23001296 -235.34272 0 543300 -235.34272 -235.34272 -0.32148039 -0.19552837 0.37292771 -1.1418405 -235.34272 0 543400 -235.34272 -235.34272 -0.012415435 -0.0639444 0.029928755 -0.0032306608 -235.34272 0 543500 -235.34272 -235.34272 0.011175574 0.025842989 0.0023344911 0.0053492414 -235.34272 0 543600 -235.34272 -235.34272 1.9720053e-05 -0.00092539087 0.0018687601 -0.00088420908 -235.34272 0 543675 -235.34272 -235.34272 -0.00019932603 -0.00018867748 -0.00022431096 -0.00018498965 -235.34272 0 Loop time of 15.155 on 1 procs for 727 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 = -235.34046595 -235.342723551 -235.342723551 Force two-norm initial, final = 0.710285 1.07611e-06 Force max component initial, final = 0.643362 4.89161e-07 Final line search alpha, max atom move = 1 4.89161e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.409 | 13.409 | 13.409 | 0.0 | 88.48 Neigh | 0.68596 | 0.68596 | 0.68596 | 0.0 | 4.53 Comm | 0.31908 | 0.31908 | 0.31908 | 0.0 | 2.11 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.01 Other | | 0.7385 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543675 -235.42053 -235.42053 -81.188925 129.9472 -40.291511 -333.22246 -235.42053 0 543700 -235.42314 -235.42314 -11.035974 2.2888262 -13.677541 -21.719206 -235.42314 0 543800 -235.42345 -235.42345 10.09816 -5.3216516 18.345471 17.270659 -235.42345 0 543900 -235.42348 -235.42348 -0.3490557 -1.0981828 0.013275846 0.03773989 -235.42348 0 544000 -235.42348 -235.42348 -0.4067941 -0.61500078 1.4240358 -2.0294174 -235.42348 0 544100 -235.42348 -235.42348 0.037482453 0.008392516 0.052867255 0.051187588 -235.42348 0 544200 -235.42348 -235.42348 0.021216723 0.025685174 0.0035368207 0.034428175 -235.42348 0 544300 -235.42348 -235.42348 0.017192578 0.018554305 0.01474591 0.01827752 -235.42348 0 544400 -235.42348 -235.42348 0.020102629 0.013253313 0.02181264 0.025241935 -235.42348 0 544500 -235.42348 -235.42348 0.0018172535 0.0033708871 0.00049740999 0.0015834634 -235.42348 0 544600 -235.42348 -235.42348 1.9847226e-05 -0.00024289554 0.00022358745 7.8849761e-05 -235.42348 0 544681 -235.42348 -235.42348 -2.3118717e-05 -1.436405e-05 -3.1223804e-05 -2.3768298e-05 -235.42348 0 Loop time of 21.1242 on 1 procs for 1006 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 = -235.420531871 -235.423476051 -235.423476051 Force two-norm initial, final = 0.802637 9.1626e-08 Force max component initial, final = 0.726607 6.80749e-08 Final line search alpha, max atom move = 1 6.80749e-08 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 87.32 Neigh | 1.0696 | 1.0696 | 1.0696 | 0.0 | 5.06 Comm | 0.56634 | 0.56634 | 0.56634 | 0.0 | 2.68 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.019266 | 0.019266 | 0.019266 | 0.0 | 0.09 Other | | 1.024 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 138 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 : 544681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544681 -235.50715 -235.50715 -86.742191 138.49216 -44.35627 -354.36247 -235.50715 0 544700 -235.51007 -235.51007 6.6741341 1.4031437 9.0432788 9.5759799 -235.51007 0 544800 -235.51052 -235.51052 6.1580084 16.801451 1.8598583 -0.18728473 -235.51052 0 544900 -235.51054 -235.51054 -0.53933633 0.082880155 0.93969206 -2.6405812 -235.51054 0 545000 -235.51054 -235.51054 0.2913536 0.18638388 -0.55215333 1.2398302 -235.51054 0 545100 -235.51054 -235.51054 -0.10514944 -0.12470256 0.027600964 -0.21834672 -235.51054 0 545200 -235.51054 -235.51054 -0.13339433 -0.28402521 -0.059297649 -0.056860144 -235.51054 0 545300 -235.51054 -235.51054 -0.042121079 -0.015250857 -0.083922408 -0.027189972 -235.51054 0 545400 -235.51054 -235.51054 -0.00076316795 0.031968438 0.010785074 -0.045043017 -235.51054 0 545500 -235.51054 -235.51054 0.024787156 0.017489939 0.033584397 0.023287133 -235.51054 0 545600 -235.51054 -235.51054 -0.00087090253 -0.0024334629 -0.0024019409 0.0022226962 -235.51054 0 545700 -235.51054 -235.51054 0.00043093119 0.0011453416 0.00051034918 -0.00036289719 -235.51054 0 545800 -235.51054 -235.51054 1.645924e-05 -7.7397165e-06 -8.5617638e-06 6.5679201e-05 -235.51054 0 545900 -235.51054 -235.51054 -5.6845171e-08 -5.2134049e-08 -7.9712412e-08 -3.8689052e-08 -235.51054 0 545914 -235.51054 -235.51054 2.3750368e-09 3.156373e-09 9.5228594e-09 -5.5541219e-09 -235.51054 0 Loop time of 25.4031 on 1 procs for 1233 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 = -235.507145221 -235.510541267 -235.510541267 Force two-norm initial, final = 0.854217 3.60549e-11 Force max component initial, final = 0.772513 2.07569e-11 Final line search alpha, max atom move = 1 2.07569e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 88.99 Neigh | 0.82804 | 0.82804 | 0.82804 | 0.0 | 3.26 Comm | 0.49091 | 0.49091 | 0.49091 | 0.0 | 1.93 Output | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.00 Modify | 0.0033028 | 0.0033028 | 0.0033028 | 0.0 | 0.01 Other | | 1.474 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 121 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 : 545914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545914 -235.59497 -235.59497 -86.682451 138.81212 -45.143508 -353.71597 -235.59497 0 546000 -235.59838 -235.59838 1.3334548 15.759175 -22.311014 10.552203 -235.59838 0 546100 -235.59842 -235.59842 -0.6222482 -0.79742523 -1.3205844 0.25126502 -235.59842 0 546200 -235.59842 -235.59842 -0.65263159 -0.34981498 -0.92840306 -0.67967674 -235.59842 0 546300 -235.59842 -235.59842 0.13429455 0.24887773 0.031128897 0.12287702 -235.59842 0 546400 -235.59842 -235.59842 0.055158678 -0.1518815 0.26467494 0.052682593 -235.59842 0 546500 -235.59842 -235.59842 0.041848947 0.13162175 -0.083896141 0.077821228 -235.59842 0 546600 -235.59842 -235.59842 -0.060750755 -0.016191264 -0.097621136 -0.068439867 -235.59842 0 546700 -235.59842 -235.59842 -2.8643283e-05 -0.00025652225 -4.1630765e-05 0.00021222316 -235.59842 0 546800 -235.59842 -235.59842 1.7959714e-06 4.2931155e-06 1.7012241e-06 -6.0642539e-07 -235.59842 0 546900 -235.59842 -235.59842 -1.2692079e-08 -1.7881792e-07 8.5926635e-08 5.4815047e-08 -235.59842 0 547000 -235.59842 -235.59842 -9.370409e-10 -3.4510274e-10 2.2660098e-09 -4.7320298e-09 -235.59842 0 547004 -235.59842 -235.59842 1.2091539e-09 1.8561102e-09 1.2657717e-09 5.0557988e-10 -235.59842 0 Loop time of 22.6003 on 1 procs for 1090 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 = -235.594973417 -235.598424039 -235.598424039 Force two-norm initial, final = 0.853362 8.24479e-12 Force max component initial, final = 0.770905 4.04324e-12 Final line search alpha, max atom move = 1 4.04324e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.212 | 20.212 | 20.212 | 0.0 | 89.43 Neigh | 0.84212 | 0.84212 | 0.84212 | 0.0 | 3.73 Comm | 0.41034 | 0.41034 | 0.41034 | 0.0 | 1.82 Output | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.00 Modify | 0.0039105 | 0.0039105 | 0.0039105 | 0.0 | 0.02 Other | | 1.132 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 547004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547004 -235.67719 -235.67719 -79.766976 128.66013 -43.063228 -324.89783 -235.67719 0 547100 -235.68014 -235.68014 -0.4369952 -10.790516 1.3881587 8.0913719 -235.68014 0 547200 -235.68017 -235.68017 -0.05121587 -0.2339485 -2.2943401 2.374641 -235.68017 0 547300 -235.68017 -235.68017 0.20751114 0.53339339 0.77797904 -0.68883899 -235.68017 0 547400 -235.68017 -235.68017 0.0098577674 0.0041752164 0.21086238 -0.18546429 -235.68017 0 547500 -235.68017 -235.68017 -0.028438892 -0.081085767 -0.041186226 0.036955318 -235.68017 0 547600 -235.68017 -235.68017 0.0029359705 0.013489902 0.0021398027 -0.0068217928 -235.68017 0 547632 -235.68017 -235.68017 0.0082423587 -0.0044498489 0.0045665058 0.024610419 -235.68017 0 Loop time of 13.592 on 1 procs for 628 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 = -235.677188058 -235.680170672 -235.680170672 Force two-norm initial, final = 0.785378 6.09282e-05 Force max component initial, final = 0.707918 5.36308e-05 Final line search alpha, max atom move = 1 5.36308e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 84.90 Neigh | 0.94834 | 0.94834 | 0.94834 | 0.0 | 6.98 Comm | 0.26552 | 0.26552 | 0.26552 | 0.0 | 1.95 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.01 Other | | 0.8358 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 547632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547632 -235.74574 -235.74574 -66.142265 106.56972 -37.219166 -267.77735 -235.74574 0 547700 -235.74776 -235.74776 18.319973 10.77322 5.1109131 39.075786 -235.74776 0 547800 -235.7478 -235.7478 0.56608804 -1.0235806 0.4264188 2.2954259 -235.7478 0 547900 -235.7478 -235.7478 -0.44969927 -1.0116118 0.36547651 -0.70296256 -235.7478 0 548000 -235.7478 -235.7478 -0.067452715 -0.16024925 -0.34882921 0.30672032 -235.7478 0 548100 -235.7478 -235.7478 0.043962762 0.018658133 0.25397017 -0.14074002 -235.7478 0 548200 -235.7478 -235.7478 0.017644751 0.050474896 -0.0020671538 0.0045265109 -235.7478 0 548300 -235.7478 -235.7478 0.0006605481 -0.0028797952 5.632317e-05 0.0048051163 -235.7478 0 548400 -235.7478 -235.7478 1.7166104e-06 2.41065e-05 -0.00012768732 0.00010873065 -235.7478 0 548500 -235.7478 -235.7478 1.6094524e-09 -5.0850871e-08 5.960944e-08 -3.9302119e-09 -235.7478 0 548600 -235.7478 -235.7478 -2.031804e-10 6.4223433e-09 -1.2113447e-08 5.0815623e-09 -235.7478 0 548622 -235.7478 -235.7478 -5.158789e-11 -5.1065262e-10 -6.569564e-10 1.0128453e-09 -235.7478 0 Loop time of 20.4702 on 1 procs for 990 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 = -235.745742492 -235.747804952 -235.747804952 Force two-norm initial, final = 0.648307 3.58727e-12 Force max component initial, final = 0.583328 2.20666e-12 Final line search alpha, max atom move = 1 2.20666e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.339 | 18.339 | 18.339 | 0.0 | 89.59 Neigh | 0.50951 | 0.50951 | 0.50951 | 0.0 | 2.49 Comm | 0.44174 | 0.44174 | 0.44174 | 0.0 | 2.16 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.035418 | 0.035418 | 0.035418 | 0.0 | 0.17 Other | | 1.144 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 89 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 : 548622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548622 -235.79251 -235.79251 -44.602226 74.267948 -27.531709 -180.54292 -235.79251 0 548700 -235.79345 -235.79345 1.192161 0.69958009 -2.0272223 4.9041252 -235.79345 0 548800 -235.79348 -235.79348 0.50197636 -0.75003223 -0.3366257 2.592587 -235.79348 0 548900 -235.79348 -235.79348 -0.48851254 -0.13488308 -1.3505858 0.019931271 -235.79348 0 549000 -235.79348 -235.79348 0.046436256 0.17533352 -0.13920578 0.10318103 -235.79348 0 549080 -235.79348 -235.79348 -3.0169987e-05 6.9944545e-05 -0.0011496927 0.00098923816 -235.79348 0 Loop time of 9.60424 on 1 procs for 458 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 = -235.792511349 -235.793476561 -235.793476561 Force two-norm initial, final = 0.439997 5.42979e-06 Force max component initial, final = 0.393225 2.50395e-06 Final line search alpha, max atom move = 1 2.50395e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.51 | 8.51 | 8.51 | 0.0 | 88.61 Neigh | 0.39005 | 0.39005 | 0.39005 | 0.0 | 4.06 Comm | 0.19553 | 0.19553 | 0.19553 | 0.0 | 2.04 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.22 Other | | 0.4869 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 549080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549080 -235.8109 -235.8109 -17.252206 32.492418 -14.405675 -69.843361 -235.8109 0 549100 -235.81105 -235.81105 -4.5747972 -31.182195 0.81844663 16.639357 -235.81105 0 549200 -235.81107 -235.81107 -1.4089512 -1.8799348 -3.1842328 0.8373141 -235.81107 0 549300 -235.81107 -235.81107 -0.029354572 -1.3656304 2.297695 -1.0201283 -235.81107 0 549400 -235.81107 -235.81107 -0.061586707 -0.15840801 0.07975046 -0.10610257 -235.81107 0 549500 -235.81107 -235.81107 0.020529377 -0.0087206049 0.029135456 0.041173279 -235.81107 0 549600 -235.81107 -235.81107 0.0039305557 0.0004662054 -0.0075282435 0.018853705 -235.81107 0 549700 -235.81107 -235.81107 0.010036371 -0.0033066205 0.011166441 0.022249293 -235.81107 0 549800 -235.81107 -235.81107 -0.00051704382 -0.00080631945 -0.00027144282 -0.00047336918 -235.81107 0 549807 -235.81107 -235.81107 0.00020383207 0.00021071819 0.00016893667 0.00023184134 -235.81107 0 Loop time of 14.9275 on 1 procs for 727 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 = -235.810898813 -235.811073363 -235.811073363 Force two-norm initial, final = 0.175524 1.08338e-06 Force max component initial, final = 0.152102 5.04912e-07 Final line search alpha, max atom move = 1 5.04912e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.467 | 13.467 | 13.467 | 0.0 | 90.21 Neigh | 0.30592 | 0.30592 | 0.30592 | 0.0 | 2.05 Comm | 0.40909 | 0.40909 | 0.40909 | 0.0 | 2.74 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.019049 | 0.019049 | 0.019049 | 0.0 | 0.13 Other | | 0.7261 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 549807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549807 -235.79785 -235.79785 13.467971 -13.626349 0.8260482 53.204213 -235.79785 0 549900 -235.79796 -235.79796 -0.43509792 -0.19970121 -0.10691315 -0.9986794 -235.79796 0 550000 -235.79796 -235.79796 0.083903474 -0.15370063 0.23931196 0.16609909 -235.79796 0 550100 -235.79796 -235.79796 0.018630526 0.061926578 0.25549336 -0.26152836 -235.79796 0 550200 -235.79796 -235.79796 -0.021788328 -0.0039573247 -0.048927232 -0.012480427 -235.79796 0 550300 -235.79796 -235.79796 -0.010175916 -0.0010518313 -0.0087638744 -0.020712041 -235.79796 0 550400 -235.79796 -235.79796 4.6375665e-05 -0.00016359476 0.00020421048 9.8511278e-05 -235.79796 0 550448 -235.79796 -235.79796 -3.9768675e-05 0.00013336556 -2.8322876e-05 -0.00022434871 -235.79796 0 Loop time of 7.26069 on 1 procs for 641 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 = -235.797850428 -235.797962394 -235.797962394 Force two-norm initial, final = 0.124203 5.84114e-07 Force max component initial, final = 0.115861 4.88543e-07 Final line search alpha, max atom move = 1 4.88543e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5466 | 6.5466 | 6.5466 | 0.0 | 90.16 Neigh | 0.14501 | 0.14501 | 0.14501 | 0.0 | 2.00 Comm | 0.083719 | 0.083719 | 0.083719 | 0.0 | 1.15 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.02 Other | | 0.4834 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 550448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550448 -235.75493 -235.75493 42.558383 -59.761105 15.217251 172.219 -235.75493 0 550500 -235.75574 -235.75574 12.455775 5.0964367 15.138163 17.132725 -235.75574 0 550600 -235.75578 -235.75578 0.46667882 0.29658603 0.72010013 0.3833503 -235.75578 0 550700 -235.75578 -235.75578 -0.27383462 -0.33753857 0.25921513 -0.74318041 -235.75578 0 550800 -235.75578 -235.75578 0.010084227 0.18269044 -0.046598778 -0.10583898 -235.75578 0 550900 -235.75578 -235.75578 0.057597845 0.159737 -0.056267203 0.069323741 -235.75578 0 551000 -235.75578 -235.75578 0.030790013 0.051048478 -0.00048370499 0.041805267 -235.75578 0 551100 -235.75578 -235.75578 0.018445256 0.012607271 0.017860423 0.024868072 -235.75578 0 551200 -235.75578 -235.75578 -5.6403007e-05 -0.0050387862 0.0010865461 0.003783031 -235.75578 0 551300 -235.75578 -235.75578 1.1548642e-05 -0.00010358958 -9.0581453e-05 0.00022881695 -235.75578 0 551400 -235.75578 -235.75578 1.1584656e-07 1.3698927e-06 6.6059731e-07 -1.6829503e-06 -235.75578 0 551500 -235.75578 -235.75578 6.9591187e-09 -2.3341231e-08 -1.4785089e-08 5.9003676e-08 -235.75578 0 551600 -235.75578 -235.75578 -1.8600559e-08 -3.6302223e-08 5.6281775e-09 -2.5127631e-08 -235.75578 0 551687 -235.75578 -235.75578 1.3577612e-09 2.7498236e-09 2.7330306e-09 -1.4095705e-09 -235.75578 0 Loop time of 5.14136 on 1 procs for 1239 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 = -235.754932652 -235.755777193 -235.755777193 Force two-norm initial, final = 0.408938 1.16965e-11 Force max component initial, final = 0.375047 5.98983e-12 Final line search alpha, max atom move = 1 5.98983e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6803 | 4.6803 | 4.6803 | 0.0 | 91.03 Neigh | 0.062555 | 0.062555 | 0.062555 | 0.0 | 1.22 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 2.03 Output | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.01 Modify | 0.0025558 | 0.0025558 | 0.0025558 | 0.0 | 0.05 Other | | 0.2908 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 47 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 : 551687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551687 -235.68791 -235.68791 68.026496 -98.796606 28.298146 274.57795 -235.68791 0 551700 -235.68951 -235.68951 45.888663 18.688232 85.746741 33.231016 -235.68951 0 551800 -235.68994 -235.68994 -0.8812724 0.75666589 -1.0603577 -2.3401253 -235.68994 0 551900 -235.68994 -235.68994 0.51355328 -0.042489542 0.14515766 1.4379917 -235.68994 0 552000 -235.68994 -235.68994 0.090126556 -0.53045984 0.61982516 0.18101435 -235.68994 0 552100 -235.68994 -235.68994 -0.21196931 -0.21857387 -0.38504647 -0.032287606 -235.68994 0 552200 -235.68994 -235.68994 0.064915348 0.12035969 0.062174932 0.012211418 -235.68994 0 552300 -235.68994 -235.68994 0.08197507 -0.0076868016 0.10711241 0.1464996 -235.68994 0 552400 -235.68994 -235.68994 -0.072813784 0.2569113 -0.32005273 -0.15529992 -235.68994 0 552500 -235.68994 -235.68994 0.049816133 -0.032871763 -0.017632168 0.19995233 -235.68994 0 552600 -235.68994 -235.68994 -0.022915821 -0.019260686 -0.011775468 -0.037711308 -235.68994 0 552700 -235.68994 -235.68994 -0.0043782294 -0.0016731562 -0.0074196677 -0.0040418642 -235.68994 0 552800 -235.68994 -235.68994 5.7292868e-05 9.9389267e-05 4.5550163e-05 2.6939173e-05 -235.68994 0 552900 -235.68994 -235.68994 2.9187861e-08 4.5122696e-08 3.5493595e-08 6.9472927e-09 -235.68994 0 552970 -235.68994 -235.68994 1.614271e-09 2.9918675e-10 2.6139441e-09 1.9296822e-09 -235.68994 0 Loop time of 9.0626 on 1 procs for 1283 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 = -235.687908462 -235.689941688 -235.689941688 Force two-norm initial, final = 0.654657 7.78041e-12 Force max component initial, final = 0.598023 5.69359e-12 Final line search alpha, max atom move = 1 5.69359e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2259 | 8.2259 | 8.2259 | 0.0 | 90.77 Neigh | 0.18445 | 0.18445 | 0.18445 | 0.0 | 2.04 Comm | 0.16337 | 0.16337 | 0.16337 | 0.0 | 1.80 Output | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Modify | 0.01095 | 0.01095 | 0.01095 | 0.0 | 0.12 Other | | 0.4773 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 101 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 : 552970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552970 -235.60492 -235.60492 85.442214 -127.33099 36.763855 346.89378 -235.60492 0 553000 -235.60784 -235.60784 -14.52337 -22.84455 -31.744344 11.018783 -235.60784 0 553100 -235.60805 -235.60805 -0.72072074 -2.184716 -1.0467142 1.0692679 -235.60805 0 553200 -235.60806 -235.60806 0.27179069 0.067900284 -0.77946764 1.5269394 -235.60806 0 553300 -235.60806 -235.60806 -0.31248815 -0.10038475 -0.091117596 -0.7459621 -235.60806 0 553400 -235.60806 -235.60806 -0.0064462071 -0.038066528 -0.032226469 0.050954375 -235.60806 0 553500 -235.60806 -235.60806 0.12430832 0.049975092 0.11983328 0.2031166 -235.60806 0 553600 -235.60806 -235.60806 -0.0022608302 0.044899061 -0.013230244 -0.038451307 -235.60806 0 553700 -235.60806 -235.60806 -0.00078105712 -0.016917561 0.012129775 0.0024446143 -235.60806 0 553800 -235.60806 -235.60806 5.7712477e-06 4.2215383e-05 -1.3576841e-05 -1.1324799e-05 -235.60806 0 553885 -235.60806 -235.60806 -3.1679648e-08 -1.4959293e-07 2.1965284e-07 -1.6509886e-07 -235.60806 0 Loop time of 19.1517 on 1 procs for 915 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 = -235.604917102 -235.608062653 -235.608062653 Force two-norm initial, final = 0.828918 9.00431e-10 Force max component initial, final = 0.755657 4.78538e-10 Final line search alpha, max atom move = 1 4.78538e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.931 | 16.931 | 16.931 | 0.0 | 88.40 Neigh | 0.77458 | 0.77458 | 0.77458 | 0.0 | 4.04 Comm | 0.42675 | 0.42675 | 0.42675 | 0.0 | 2.23 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0025895 | 0.0025895 | 0.0025895 | 0.0 | 0.01 Other | | 1.016 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553885 -235.51442 -235.51442 94.545375 -144.02871 41.292282 386.37255 -235.51442 0 553900 -235.51758 -235.51758 -21.103187 -9.6468421 -3.6834189 -49.979301 -235.51758 0 554000 -235.51819 -235.51819 -9.1927047 1.3064899 -19.27242 -9.6121835 -235.51819 0 554100 -235.51821 -235.51821 1.546494 -0.26097235 4.5674986 0.33295581 -235.51821 0 554200 -235.51822 -235.51822 -0.94425588 -0.3802121 -0.97540435 -1.4771512 -235.51822 0 554300 -235.51822 -235.51822 -0.10528188 -0.16068221 -0.14840141 -0.0067620208 -235.51822 0 554400 -235.51822 -235.51822 0.1651835 0.0036152889 0.26499436 0.22694086 -235.51822 0 554500 -235.51822 -235.51822 -0.015385606 -0.045923906 0.0040437708 -0.0042766834 -235.51822 0 554600 -235.51822 -235.51822 0.086795825 0.12413493 0.050408272 0.085844269 -235.51822 0 554700 -235.51822 -235.51822 0.00083277069 -0.0078936796 0.009693164 0.00069882768 -235.51822 0 554800 -235.51822 -235.51822 1.5092871e-05 -6.1900291e-05 -6.4364383e-05 0.00017154329 -235.51822 0 554862 -235.51822 -235.51822 2.4831467e-06 -2.0819491e-06 -3.1720285e-06 1.2703418e-05 -235.51822 0 Loop time of 20.6097 on 1 procs for 977 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 = -235.514421095 -235.518216884 -235.518216884 Force two-norm initial, final = 0.924799 3.03934e-08 Force max component initial, final = 0.841845 2.76749e-08 Final line search alpha, max atom move = 1 2.76749e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.965 | 17.965 | 17.965 | 0.0 | 87.17 Neigh | 1.0563 | 1.0563 | 1.0563 | 0.0 | 5.13 Comm | 0.54881 | 0.54881 | 0.54881 | 0.0 | 2.66 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.0029829 | 0.0029829 | 0.0029829 | 0.0 | 0.01 Other | | 1.036 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 139 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 : 554862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554862 -235.4238 -235.4238 97.122066 -147.30421 42.805868 395.86454 -235.4238 0 554900 -235.4275 -235.4275 -9.5427407 10.90721 -9.6552046 -29.880228 -235.4275 0 555000 -235.42768 -235.42768 -6.8705943 -21.462946 -11.677799 12.528962 -235.42768 0 555100 -235.42768 -235.42768 0.1742534 0.35100442 -0.017588531 0.18934432 -235.42768 0 555200 -235.42768 -235.42768 0.54563263 1.056476 0.30892209 0.27149983 -235.42768 0 555300 -235.42768 -235.42768 -0.00040539884 -0.024198036 -0.0037439199 0.026725759 -235.42768 0 555400 -235.42768 -235.42768 0.00034027651 -0.015871307 0.066786468 -0.049894332 -235.42768 0 555500 -235.42768 -235.42768 -0.0078401672 -0.027498525 0.0088984857 -0.0049204624 -235.42768 0 555570 -235.42768 -235.42768 0.00010768408 0.001734415 0.0010598601 -0.0024712229 -235.42768 0 Loop time of 14.8177 on 1 procs for 708 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423798905 -235.427681332 -235.427681332 Force two-norm initial, final = 0.947174 1.58257e-05 Force max component initial, final = 0.862746 5.38511e-06 Final line search alpha, max atom move = 1 5.38511e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 88.16 Neigh | 0.54703 | 0.54703 | 0.54703 | 0.0 | 3.69 Comm | 0.32712 | 0.32712 | 0.32712 | 0.0 | 2.21 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0021603 | 0.0021603 | 0.0021603 | 0.0 | 0.01 Other | | 0.8775 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 555570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555570 -235.33884 -235.33884 91.746709 -141.06393 39.894751 376.4093 -235.33884 0 555600 -235.34208 -235.34208 4.2731884 -10.526725 2.2914424 21.054848 -235.34208 0 555700 -235.3423 -235.3423 -0.46394515 -1.0814325 -1.8372006 1.5267976 -235.3423 0 555800 -235.3423 -235.3423 -0.18763957 0.18285546 -0.19744668 -0.54832749 -235.3423 0 555900 -235.3423 -235.3423 -0.17911045 -0.66162726 0.43369376 -0.30939785 -235.3423 0 556000 -235.3423 -235.3423 -0.24264738 -0.51030623 -0.11130108 -0.10633484 -235.3423 0 556100 -235.3423 -235.3423 0.054724621 -0.039449649 -0.0054542312 0.20907774 -235.3423 0 556200 -235.3423 -235.3423 0.1603611 0.14733047 0.13643355 0.19731929 -235.3423 0 556293 -235.3423 -235.3423 -0.023255828 -0.01923592 -0.018388263 -0.032143302 -235.3423 0 Loop time of 14.8751 on 1 procs for 723 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 = -235.338840254 -235.342300989 -235.342300989 Force two-norm initial, final = 0.901185 0.000106237 Force max component initial, final = 0.820568 7.00646e-05 Final line search alpha, max atom move = 1 7.00646e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.312 | 13.312 | 13.312 | 0.0 | 89.49 Neigh | 0.48235 | 0.48235 | 0.48235 | 0.0 | 3.24 Comm | 0.3084 | 0.3084 | 0.3084 | 0.0 | 2.07 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.23 Other | | 0.7375 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 556293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556293 -235.26371 -235.26371 81.932628 -126.63181 35.361721 337.06797 -235.26371 0 556300 -235.26555 -235.26555 -14.052087 -18.748691 -8.2440678 -15.163504 -235.26555 0 556400 -235.26644 -235.26644 -0.43902397 -8.2315072 5.9341514 0.98028392 -235.26644 0 556500 -235.26645 -235.26645 0.20686706 0.17806956 0.42844713 0.014084497 -235.26645 0 556600 -235.26645 -235.26645 -0.0047787821 -0.12163794 0.23517898 -0.12787739 -235.26645 0 556700 -235.26645 -235.26645 -0.0068567012 0.035978477 -0.0076270714 -0.048921509 -235.26645 0 556800 -235.26645 -235.26645 -0.018583531 -0.0098349048 0.076258896 -0.12217458 -235.26645 0 556900 -235.26645 -235.26645 -0.042672642 -0.071044457 -0.038257203 -0.018716266 -235.26645 0 557000 -235.26645 -235.26645 0.0010264954 -0.0020636343 0.0014260635 0.0037170568 -235.26645 0 557100 -235.26645 -235.26645 1.0807211e-06 -5.9237693e-07 1.4555703e-07 3.6889833e-06 -235.26645 0 557200 -235.26645 -235.26645 -6.7064455e-07 -2.4698041e-09 -1.2744625e-06 -7.3500136e-07 -235.26645 0 557265 -235.26645 -235.26645 1.8549771e-08 2.3670255e-08 2.292355e-10 3.1749821e-08 -235.26645 0 Loop time of 20.1441 on 1 procs for 972 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 = -235.263709346 -235.266452776 -235.266452776 Force two-norm initial, final = 0.807091 8.73721e-11 Force max component initial, final = 0.734997 6.92265e-11 Final line search alpha, max atom move = 1 6.92265e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.006 | 18.006 | 18.006 | 0.0 | 89.39 Neigh | 0.613 | 0.613 | 0.613 | 0.0 | 3.04 Comm | 0.38788 | 0.38788 | 0.38788 | 0.0 | 1.93 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0028806 | 0.0028806 | 0.0028806 | 0.0 | 0.01 Other | | 1.134 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 557265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557265 -235.20129 -235.20129 68.551523 -106.40912 29.651863 282.41183 -235.20129 0 557300 -235.20309 -235.20309 -11.237086 -14.831886 -2.0400647 -16.839307 -235.20309 0 557400 -235.2032 -235.2032 0.50731007 -0.069166109 -0.22465794 1.8157543 -235.2032 0 557500 -235.2032 -235.2032 -0.16883761 0.26510794 0.72570177 -1.4973226 -235.2032 0 557600 -235.2032 -235.2032 1.4196567 0.48214572 2.9136659 0.86315841 -235.2032 0 557700 -235.2032 -235.2032 -0.051155965 0.091710292 -0.046616664 -0.19856152 -235.2032 0 557800 -235.2032 -235.2032 -0.031649638 -0.10314845 -0.014205056 0.022404593 -235.2032 0 557900 -235.2032 -235.2032 0.050323868 0.075374789 0.014212325 0.061384492 -235.2032 0 558000 -235.2032 -235.2032 0.050438347 0.035932717 0.038036958 0.077345366 -235.2032 0 558100 -235.2032 -235.2032 -0.00026100319 -0.00047853546 -4.9919789e-05 -0.00025455433 -235.2032 0 558200 -235.2032 -235.2032 -1.4778003e-06 -1.637819e-06 -2.1403105e-07 -2.5815509e-06 -235.2032 0 558294 -235.2032 -235.2032 -2.2731313e-07 -3.8556553e-07 -3.4770638e-07 5.1332513e-08 -235.2032 0 Loop time of 21.1778 on 1 procs for 1029 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 = -235.201288235 -235.203200366 -235.203200366 Force two-norm initial, final = 0.676442 1.16634e-09 Force max component initial, final = 0.615964 8.41235e-10 Final line search alpha, max atom move = 1 8.41235e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.096 | 19.096 | 19.096 | 0.0 | 90.17 Neigh | 0.56229 | 0.56229 | 0.56229 | 0.0 | 2.66 Comm | 0.47643 | 0.47643 | 0.47643 | 0.0 | 2.25 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.035692 | 0.035692 | 0.035692 | 0.0 | 0.17 Other | | 1.007 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 83 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 : 558294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558294 -235.15346 -235.15346 52.607843 -82.314758 22.489263 217.64902 -235.15346 0 558300 -235.15422 -235.15422 20.276017 35.760021 4.5847155 20.483314 -235.15422 0 558400 -235.15458 -235.15458 -0.075638563 -2.7212114 1.8235316 0.67076416 -235.15458 0 558500 -235.15459 -235.15459 0.058066676 -0.29941398 0.27062335 0.20299066 -235.15459 0 558600 -235.15459 -235.15459 -0.11422982 -0.12121814 0.14886904 -0.37034034 -235.15459 0 558700 -235.15459 -235.15459 0.27424128 0.1090414 0.25055782 0.46312461 -235.15459 0 558800 -235.15459 -235.15459 -0.15099252 -0.31659482 -0.12376946 -0.01261327 -235.15459 0 558900 -235.15459 -235.15459 0.018739599 0.028314073 0.022824441 0.005080282 -235.15459 0 559000 -235.15459 -235.15459 -0.061874467 -0.061731798 -0.081771414 -0.042120187 -235.15459 0 559100 -235.15459 -235.15459 -1.9205795e-05 -3.3699163e-05 -3.1659325e-05 7.7411042e-06 -235.15459 0 559144 -235.15459 -235.15459 -2.9350126e-07 -2.9192825e-07 2.943658e-07 -8.8294133e-07 -235.15459 0 Loop time of 17.3694 on 1 procs for 850 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 = -235.153458727 -235.154593656 -235.154593656 Force two-norm initial, final = 0.521477 2.58051e-09 Force max component initial, final = 0.474808 1.92607e-09 Final line search alpha, max atom move = 1 1.92607e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.746 | 15.746 | 15.746 | 0.0 | 90.65 Neigh | 0.42421 | 0.42421 | 0.42421 | 0.0 | 2.44 Comm | 0.3503 | 0.3503 | 0.3503 | 0.0 | 2.02 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.01 Other | | 0.8459 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 559144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559144 -235.1214 -235.1214 35.162432 -56.051855 15.308443 146.23071 -235.1214 0 559200 -235.1219 -235.1219 -3.9596407 -8.8008559 -2.5376214 -0.54044474 -235.1219 0 559300 -235.12192 -235.12192 -0.063258174 0.12368581 -0.16387762 -0.14958271 -235.12192 0 559400 -235.12192 -235.12192 0.18530202 0.15006675 0.22270191 0.1831374 -235.12192 0 559500 -235.12192 -235.12192 0.025003108 0.083088273 0.25414465 -0.2622236 -235.12192 0 559600 -235.12192 -235.12192 -0.056172564 -0.060736286 -0.033836662 -0.073944744 -235.12192 0 559700 -235.12192 -235.12192 -0.044990516 -0.096846404 0.0061813876 -0.044306532 -235.12192 0 559800 -235.12192 -235.12192 -0.022688534 -0.037750997 -0.010331544 -0.01998306 -235.12192 0 559900 -235.12192 -235.12192 -0.082393006 -0.18413361 -0.14559163 0.082546227 -235.12192 0 560000 -235.12192 -235.12192 0.00014420774 -0.0077297972 0.0045731251 0.0035892953 -235.12192 0 Loop time of 17.326 on 1 procs for 856 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 = -235.121404101 -235.121923104 -235.121923104 Force two-norm initial, final = 0.351038 2.12638e-05 Force max component initial, final = 0.319057 1.68684e-05 Final line search alpha, max atom move = 1 1.68684e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.932 | 15.932 | 15.932 | 0.0 | 91.95 Neigh | 0.29327 | 0.29327 | 0.29327 | 0.0 | 1.69 Comm | 0.35061 | 0.35061 | 0.35061 | 0.0 | 2.02 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0023203 | 0.0023203 | 0.0023203 | 0.0 | 0.01 Other | | 0.7474 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 560000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560000 -235.10581 -235.10581 17.008631 -26.913042 7.084257 70.854676 -235.10581 0 560100 -235.10594 -235.10594 -0.09384067 -0.19471766 0.049087489 -0.13589184 -235.10594 0 560200 -235.10594 -235.10594 0.049633799 0.11044439 -0.4195358 0.45799281 -235.10594 0 560300 -235.10594 -235.10594 0.066211299 0.31052342 0.16648146 -0.27837098 -235.10594 0 560400 -235.10594 -235.10594 -0.0028814305 0.0022313227 -0.0065980715 -0.0042775428 -235.10594 0 560493 -235.10594 -235.10594 0.00035693652 -0.00011381622 0.0002353658 0.00094925997 -235.10594 0 Loop time of 9.98298 on 1 procs for 493 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 = -235.105810469 -235.105942035 -235.105942035 Force two-norm initial, final = 0.170131 2.15812e-06 Force max component initial, final = 0.154613 2.07137e-06 Final line search alpha, max atom move = 1 2.07137e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0709 | 9.0709 | 9.0709 | 0.0 | 90.86 Neigh | 0.29565 | 0.29565 | 0.29565 | 0.0 | 2.96 Comm | 0.16015 | 0.16015 | 0.16015 | 0.0 | 1.60 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.01 Other | | 0.4549 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 560493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560493 -235.10697 -235.10697 -1.2605137 1.3925327 -0.661746 -4.5123278 -235.10697 0 560500 -235.10698 -235.10698 2.3169341 -0.451088 3.3982192 4.003671 -235.10698 0 560600 -235.10698 -235.10698 0.48624573 0.12034524 0.3190563 1.0193356 -235.10698 0 560700 -235.10698 -235.10698 -0.028667013 -0.3004407 0.11152831 0.10291135 -235.10698 0 560800 -235.10698 -235.10698 0.024885655 0.14439587 -0.010977459 -0.058761447 -235.10698 0 560900 -235.10698 -235.10698 0.029120274 0.0097787905 -0.007981009 0.085563041 -235.10698 0 561000 -235.10698 -235.10698 -0.00016605718 0.0026162156 -0.0013435866 -0.0017708006 -235.10698 0 561100 -235.10698 -235.10698 0.0031964437 -0.0015326548 0.0065180063 0.0046039797 -235.10698 0 561167 -235.10698 -235.10698 -0.006279703 -0.0070136589 -0.01222996 0.00040450942 -235.10698 0 Loop time of 13.4728 on 1 procs for 674 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 = -235.106970549 -235.106982434 -235.106982434 Force two-norm initial, final = 0.0149816 4.11185e-05 Force max component initial, final = 0.00984695 2.66885e-05 Final line search alpha, max atom move = 1 2.66885e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 93.27 Neigh | 0.04419 | 0.04419 | 0.04419 | 0.0 | 0.33 Comm | 0.23776 | 0.23776 | 0.23776 | 0.0 | 1.76 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0020335 | 0.0020335 | 0.0020335 | 0.0 | 0.02 Other | | 0.6222 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561167 -235.12486 -235.12486 -19.460002 29.532049 -8.5252505 -79.386805 -235.12486 0 561200 -235.12501 -235.12501 -1.7833559 -3.0281591 0.076618308 -2.3985269 -235.12501 0 561300 -235.12502 -235.12502 0.22982736 0.42398855 1.6679181 -1.4024246 -235.12502 0 561400 -235.12502 -235.12502 0.1856295 0.30752465 -0.61441093 0.86377479 -235.12502 0 561500 -235.12502 -235.12502 -0.86395827 -0.9972163 -0.7143478 -0.8803107 -235.12502 0 561600 -235.12502 -235.12502 -0.017028073 0.00094395189 -0.12127192 0.069243747 -235.12502 0 561700 -235.12502 -235.12502 -0.0052849549 -0.052519773 0.0035891945 0.033075714 -235.12502 0 561800 -235.12502 -235.12502 -0.00060332192 4.7238815e-06 -0.00087946385 -0.0009352258 -235.12502 0 561900 -235.12502 -235.12502 -0.00064392897 -0.00035345183 -0.00094130542 -0.00063702965 -235.12502 0 562000 -235.12502 -235.12502 2.0214122e-09 5.2797304e-09 -5.9157253e-09 6.7002315e-09 -235.12502 0 562073 -235.12502 -235.12502 -4.2245284e-09 -7.1577471e-09 -3.5138307e-09 -2.0020073e-09 -235.12502 0 Loop time of 18.1421 on 1 procs for 906 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 = -235.124855867 -235.125019775 -235.125019775 Force two-norm initial, final = 0.190112 2.18259e-11 Force max component initial, final = 0.17324 1.56183e-11 Final line search alpha, max atom move = 1 1.56183e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.449 | 16.449 | 16.449 | 0.0 | 90.67 Neigh | 0.23284 | 0.23284 | 0.23284 | 0.0 | 1.28 Comm | 0.35002 | 0.35002 | 0.35002 | 0.0 | 1.93 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.018575 | 0.018575 | 0.018575 | 0.0 | 0.10 Other | | 1.091 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 562073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562073 -235.1591 -235.1591 -36.880972 56.995583 -16.173372 -151.46513 -235.1591 0 562100 -235.15962 -235.15962 1.6219852 0.13277828 -0.70569283 5.4388702 -235.15962 0 562200 -235.15967 -235.15967 -0.86674107 -1.3559335 0.010212607 -1.2545023 -235.15967 0 562300 -235.15967 -235.15967 -0.086281519 -0.3731075 -0.0033242096 0.11758715 -235.15967 0 562400 -235.15967 -235.15967 -0.11582342 0.078282452 -0.23501622 -0.1907365 -235.15967 0 562500 -235.15967 -235.15967 0.04978865 0.038668661 0.071498445 0.039198845 -235.15967 0 562600 -235.15967 -235.15967 -0.05936152 -0.01321652 -0.066859817 -0.098008222 -235.15967 0 562700 -235.15967 -235.15967 0.0061045706 0.0039998209 0.005757123 0.0085567678 -235.15967 0 562800 -235.15967 -235.15967 -0.0016635657 -0.0014764152 -0.0017043862 -0.0018098955 -235.15967 0 562900 -235.15967 -235.15967 -6.7582283e-06 -0.00012489717 -7.3945592e-05 0.00017856808 -235.15967 0 563000 -235.15967 -235.15967 7.4982169e-05 4.110234e-05 6.7159981e-05 0.00011668419 -235.15967 0 563100 -235.15967 -235.15967 1.3802642e-09 1.1858976e-07 6.5332705e-08 -1.7978167e-07 -235.15967 0 563200 -235.15967 -235.15967 -4.0082165e-08 -1.5503428e-07 4.2641289e-08 -7.8534999e-09 -235.15967 0 563270 -235.15967 -235.15967 4.8953783e-09 8.3596305e-09 6.1415483e-09 1.8495624e-10 -235.15967 0 Loop time of 23.9321 on 1 procs for 1197 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 = -235.159098509 -235.159669277 -235.159669277 Force two-norm initial, final = 0.362752 3.09987e-11 Force max component initial, final = 0.33051 1.82381e-11 Final line search alpha, max atom move = 1 1.82381e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.564 | 21.564 | 21.564 | 0.0 | 90.10 Neigh | 0.30904 | 0.30904 | 0.30904 | 0.0 | 1.29 Comm | 0.5113 | 0.5113 | 0.5113 | 0.0 | 2.14 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.00 Modify | 0.0031178 | 0.0031178 | 0.0031178 | 0.0 | 0.01 Other | | 1.544 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 563270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563270 -235.20895 -235.20895 -53.074694 80.961752 -22.644421 -217.54141 -235.20895 0 563300 -235.20999 -235.20999 2.8737898 10.450686 -24.932086 23.102769 -235.20999 0 563400 -235.21013 -235.21013 0.17295495 2.6212012 -0.31367667 -1.7886597 -235.21013 0 563500 -235.21014 -235.21014 0.30697788 -0.78165427 1.5507792 0.15180868 -235.21014 0 563600 -235.21014 -235.21014 -0.1784409 -0.2625769 -0.90077848 0.62803267 -235.21014 0 563700 -235.21014 -235.21014 0.361727 0.81562672 -0.079220503 0.3487748 -235.21014 0 563800 -235.21014 -235.21014 -0.018588942 -0.061942 0.039299474 -0.0331243 -235.21014 0 563900 -235.21014 -235.21014 -0.007582139 -0.0045654423 -0.015997606 -0.002183369 -235.21014 0 564000 -235.21014 -235.21014 0.020063888 0.0010111015 0.039682449 0.019498115 -235.21014 0 564100 -235.21014 -235.21014 0.00088164027 0.00097201283 0.00080718308 0.00086572492 -235.21014 0 564200 -235.21014 -235.21014 1.4378923e-05 1.6771597e-05 1.3075988e-05 1.3289184e-05 -235.21014 0 564300 -235.21014 -235.21014 4.8055898e-07 3.7874873e-07 6.4936394e-07 4.1356427e-07 -235.21014 0 564400 -235.21014 -235.21014 1.7780219e-08 1.1390174e-09 1.4452881e-08 3.7748759e-08 -235.21014 0 564500 -235.21014 -235.21014 -1.7184874e-09 -3.6985892e-09 -4.8328285e-10 -9.735903e-10 -235.21014 0 564559 -235.21014 -235.21014 3.030257e-09 5.1199845e-09 4.9386731e-09 -9.6788665e-10 -235.21014 0 Loop time of 26.0135 on 1 procs for 1289 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 = -235.208949026 -235.21013729 -235.21013729 Force two-norm initial, final = 0.520159 1.57195e-11 Force max component initial, final = 0.474639 1.1168e-11 Final line search alpha, max atom move = 1 1.1168e-11 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.469 | 23.469 | 23.469 | 0.0 | 90.22 Neigh | 0.39411 | 0.39411 | 0.39411 | 0.0 | 1.52 Comm | 0.53601 | 0.53601 | 0.53601 | 0.0 | 2.06 Output | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.00 Modify | 0.0037677 | 0.0037677 | 0.0037677 | 0.0 | 0.01 Other | | 1.609 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 564559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564559 -235.27313 -235.27313 -66.938918 103.14032 -28.682629 -275.27445 -235.27313 0 564600 -235.27498 -235.27498 -13.348839 -0.69339534 -31.516655 -7.8364665 -235.27498 0 564700 -235.27506 -235.27506 -0.015532045 -1.0077373 -0.66726657 1.6284077 -235.27506 0 564800 -235.27506 -235.27506 -0.55615752 -0.42318706 -0.45639031 -0.7888952 -235.27506 0 564900 -235.27506 -235.27506 0.0074606951 -0.024056506 -0.022133999 0.068572591 -235.27506 0 565000 -235.27506 -235.27506 -0.034050539 -0.039949113 -0.031014156 -0.031188349 -235.27506 0 565100 -235.27506 -235.27506 0.0014640948 0.004177487 0.0037987352 -0.0035839379 -235.27506 0 565200 -235.27506 -235.27506 0.031806654 0.013623758 0.010990088 0.070806116 -235.27506 0 565300 -235.27506 -235.27506 2.080588e-05 0.0030368682 0.0013220879 -0.0042965385 -235.27506 0 565400 -235.27506 -235.27506 2.452169e-05 3.442414e-05 3.4874893e-05 4.2660354e-06 -235.27506 0 565500 -235.27506 -235.27506 3.8102951e-10 3.1237275e-09 1.1503966e-08 -1.3484605e-08 -235.27506 0 565600 -235.27506 -235.27506 -1.5536815e-08 2.9438586e-08 -5.0012444e-08 -2.6036588e-08 -235.27506 0 565700 -235.27506 -235.27506 1.9933803e-09 -8.539008e-10 2.3933978e-09 4.4406439e-09 -235.27506 0 565727 -235.27506 -235.27506 -4.0774606e-10 -9.4294074e-10 -1.0321296e-09 7.5183213e-10 -235.27506 0 Loop time of 23.5764 on 1 procs for 1168 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 = -235.273127187 -235.275063179 -235.275063179 Force two-norm initial, final = 0.658765 3.91389e-12 Force max component initial, final = 0.600503 2.25125e-12 Final line search alpha, max atom move = 1 2.25125e-12 Iterations, force evaluations = 1168 2335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.512 | 21.512 | 21.512 | 0.0 | 91.24 Neigh | 0.43596 | 0.43596 | 0.43596 | 0.0 | 1.85 Comm | 0.46678 | 0.46678 | 0.46678 | 0.0 | 1.98 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.00 Modify | 0.0034416 | 0.0034416 | 0.0034416 | 0.0 | 0.01 Other | | 1.158 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 565727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565727 -235.34957 -235.34957 -78.183322 121.12462 -33.363903 -322.31068 -235.34957 0 565800 -235.35223 -235.35223 0.072475335 7.8132067 -2.8856885 -4.7100922 -235.35223 0 565900 -235.35227 -235.35227 -1.0136774 -1.7635092 -0.36118858 -0.91633457 -235.35227 0 566000 -235.35227 -235.35227 -0.078270718 -0.46462277 -0.12632793 0.35613855 -235.35227 0 566100 -235.35227 -235.35227 -0.061265345 -0.17768037 0.10562864 -0.1117443 -235.35227 0 566200 -235.35227 -235.35227 -0.034385945 -0.089851783 0.024370773 -0.037676823 -235.35227 0 566300 -235.35227 -235.35227 -0.0038880722 0.026848974 -0.019167775 -0.019345415 -235.35227 0 566400 -235.35227 -235.35227 0.032084234 0.034127259 0.047723467 0.014401976 -235.35227 0 566500 -235.35227 -235.35227 -0.00014723355 0.003727536 -0.0038296838 -0.0003395529 -235.35227 0 566600 -235.35227 -235.35227 -1.1401297e-05 -2.3560908e-05 -2.9336098e-05 1.8693114e-05 -235.35227 0 566700 -235.35227 -235.35227 -3.5762579e-08 -4.7181777e-08 -2.4110999e-08 -3.5994961e-08 -235.35227 0 566796 -235.35227 -235.35227 1.174314e-09 3.7668584e-10 1.0685911e-09 2.077665e-09 -235.35227 0 Loop time of 21.9698 on 1 procs for 1069 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 = -235.349565942 -235.352272092 -235.352272092 Force two-norm initial, final = 0.771592 7.73727e-12 Force max component initial, final = 0.702963 4.53181e-12 Final line search alpha, max atom move = 1 4.53181e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.6 | 19.6 | 19.6 | 0.0 | 89.21 Neigh | 0.7971 | 0.7971 | 0.7971 | 0.0 | 3.63 Comm | 0.36096 | 0.36096 | 0.36096 | 0.0 | 1.64 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.019363 | 0.019363 | 0.019363 | 0.0 | 0.09 Other | | 1.192 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 566796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566796 -235.4352 -235.4352 -86.833203 132.65554 -37.54345 -355.6117 -235.4352 0 566800 -235.43695 -235.43695 176.85669 380.12838 237.14445 -86.702755 -235.43695 0 566900 -235.43852 -235.43852 -2.5651024 -2.5382234 -4.5152732 -0.64181068 -235.43852 0 567000 -235.43855 -235.43855 0.4467487 1.18441 0.15929731 -0.0034611954 -235.43855 0 567100 -235.43855 -235.43855 -0.30552792 -0.36091572 -0.44230212 -0.11336591 -235.43855 0 567200 -235.43855 -235.43855 -0.011127274 -0.0012035807 -0.05828694 0.026108697 -235.43855 0 567300 -235.43855 -235.43855 -0.0012450715 0.00032717619 0.0025775522 -0.006639943 -235.43855 0 567400 -235.43855 -235.43855 -4.3264488e-05 -7.6392083e-05 -0.00020129084 0.00014788946 -235.43855 0 567454 -235.43855 -235.43855 -5.4685442e-06 -6.5926e-06 -6.2834813e-06 -3.5295513e-06 -235.43855 0 Loop time of 13.89 on 1 procs for 658 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 = -235.435199208 -235.438553776 -235.438553776 Force two-norm initial, final = 0.850717 2.60431e-08 Force max component initial, final = 0.775406 1.43682e-08 Final line search alpha, max atom move = 1 1.43682e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.975 | 11.975 | 11.975 | 0.0 | 86.21 Neigh | 0.80749 | 0.80749 | 0.80749 | 0.0 | 5.81 Comm | 0.39487 | 0.39487 | 0.39487 | 0.0 | 2.84 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.01 Other | | 0.7102 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 567454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567454 -235.52568 -235.52568 -90.254852 137.0697 -39.00093 -368.83333 -235.52568 0 567500 -235.52916 -235.52916 -0.95009708 -1.4162696 5.4629838 -6.8970054 -235.52916 0 567600 -235.52935 -235.52935 9.5767427 18.011376 0.19574394 10.523109 -235.52935 0 567700 -235.52937 -235.52937 0.10977117 -2.5425225 1.3218264 1.5500096 -235.52937 0 567800 -235.52937 -235.52937 -0.31393423 -0.45509401 -0.5207585 0.034049803 -235.52937 0 567900 -235.52937 -235.52937 -0.037398435 0.37131123 -0.72462361 0.24111708 -235.52937 0 568000 -235.52937 -235.52937 0.0017499556 -0.010247258 0.031034319 -0.015537194 -235.52937 0 568100 -235.52937 -235.52937 0.0088668318 -0.012587114 0.0062976115 0.032889998 -235.52937 0 568200 -235.52937 -235.52937 0.00013327638 0.00010764163 0.00020186258 9.0324931e-05 -235.52937 0 568291 -235.52937 -235.52937 -1.5541245e-08 2.9799334e-07 -2.3472226e-07 -1.0989481e-07 -235.52937 0 Loop time of 17.8753 on 1 procs for 837 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 = -235.525676234 -235.529367687 -235.529367687 Force two-norm initial, final = 0.882086 9.00885e-10 Force max component initial, final = 0.804023 6.49269e-10 Final line search alpha, max atom move = 1 6.49269e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.298 | 15.298 | 15.298 | 0.0 | 85.58 Neigh | 1.0784 | 1.0784 | 1.0784 | 0.0 | 6.03 Comm | 0.48058 | 0.48058 | 0.48058 | 0.0 | 2.69 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.01 Other | | 1.016 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 154 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 : 568291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568291 -235.61511 -235.61511 -87.742788 132.33099 -37.866034 -357.69332 -235.61511 0 568300 -235.61766 -235.61766 -140.56638 -184.75337 34.738333 -271.68409 -235.61766 0 568400 -235.61864 -235.61864 5.4154067 14.043375 0.12640449 2.0764404 -235.61864 0 568500 -235.61865 -235.61865 4.3933804 -0.32817253 7.0960918 6.4122219 -235.61865 0 568600 -235.61866 -235.61866 0.60220812 1.2589125 0.64946705 -0.10175518 -235.61866 0 568700 -235.61866 -235.61866 0.14133458 0.20136595 -0.26034338 0.48298117 -235.61866 0 568800 -235.61866 -235.61866 0.047943903 -0.020510285 0.18643088 -0.022088883 -235.61866 0 568900 -235.61866 -235.61866 0.00068823166 0.0058563953 0.0061479576 -0.0099396579 -235.61866 0 569000 -235.61866 -235.61866 0.0016415419 -0.037746353 0.062621334 -0.019950355 -235.61866 0 569100 -235.61866 -235.61866 0.0010183023 0.0044340602 0.0054606081 -0.0068397614 -235.61866 0 569200 -235.61866 -235.61866 0.00013302083 -0.00027482764 0.0021683225 -0.0014944324 -235.61866 0 569300 -235.61866 -235.61866 -0.0013304857 -0.0019946339 0.001351351 -0.0033481743 -235.61866 0 569397 -235.61866 -235.61866 0.0010161353 0.00091557053 0.0018976595 0.00023517583 -235.61866 0 Loop time of 22.8056 on 1 procs for 1106 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 = -235.61510861 -235.618660642 -235.618660642 Force two-norm initial, final = 0.85519 4.67956e-06 Force max component initial, final = 0.77953 4.13504e-06 Final line search alpha, max atom move = 1 4.13504e-06 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.474 | 20.474 | 20.474 | 0.0 | 89.78 Neigh | 0.6149 | 0.6149 | 0.6149 | 0.0 | 2.70 Comm | 0.51122 | 0.51122 | 0.51122 | 0.0 | 2.24 Output | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.09 Modify | 0.0032628 | 0.0032628 | 0.0032628 | 0.0 | 0.01 Other | | 1.181 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 569397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569397 -235.69614 -235.69614 -78.716756 116.30151 -33.355156 -319.09662 -235.69614 0 569400 -235.69653 -235.69653 3.3890306 -223.10628 183.83494 49.43843 -235.69653 0 569500 -235.69897 -235.69897 -9.1453917 5.0238679 -14.76712 -17.692923 -235.69897 0 569600 -235.69902 -235.69902 0.65228031 0.74103162 0.47104902 0.74476029 -235.69902 0 569700 -235.69902 -235.69902 -0.098013485 -0.24004698 -0.35174039 0.29774692 -235.69902 0 569800 -235.69902 -235.69902 0.28268256 -0.069671277 0.30825782 0.60946115 -235.69902 0 569900 -235.69902 -235.69902 0.0038544565 -0.036109501 0.0042363711 0.043436499 -235.69902 0 570000 -235.69902 -235.69902 -0.0052247169 0.011773733 -0.014208789 -0.013239095 -235.69902 0 570100 -235.69902 -235.69902 2.9412388e-05 0.00012091458 -0.00015761021 0.00012493279 -235.69902 0 570200 -235.69902 -235.69902 -2.163971e-08 -1.4371641e-07 -1.5167391e-08 9.3964673e-08 -235.69902 0 570300 -235.69902 -235.69902 9.1164122e-09 1.7819022e-09 1.762888e-08 7.9384546e-09 -235.69902 0 570321 -235.69902 -235.69902 -3.8820859e-10 -3.6279645e-10 -1.0259392e-09 2.241099e-10 -235.69902 0 Loop time of 19.3287 on 1 procs for 924 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 = -235.696137037 -235.699019737 -235.699019737 Force two-norm initial, final = 0.761701 5.30879e-12 Force max component initial, final = 0.69524 2.23504e-12 Final line search alpha, max atom move = 1 2.23504e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.844 | 16.844 | 16.844 | 0.0 | 87.14 Neigh | 0.974 | 0.974 | 0.974 | 0.0 | 5.04 Comm | 0.49934 | 0.49934 | 0.49934 | 0.0 | 2.58 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.002774 | 0.002774 | 0.002774 | 0.0 | 0.01 Other | | 1.008 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 570321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570321 -235.76053 -235.76053 -61.687314 89.920528 -25.057448 -249.92502 -235.76053 0 570400 -235.76231 -235.76231 -2.7571752 -8.3626835 8.2022673 -8.1111093 -235.76231 0 570500 -235.76234 -235.76234 -0.027175911 -1.0516817 0.17234461 0.79780937 -235.76234 0 570600 -235.76234 -235.76234 0.23124567 0.10722342 -0.1477331 0.7342467 -235.76234 0 570700 -235.76234 -235.76234 -0.14879136 -0.22394583 -0.039550434 -0.18287783 -235.76234 0 570800 -235.76234 -235.76234 -0.014278397 0.030515555 -0.030913689 -0.042437055 -235.76234 0 570900 -235.76234 -235.76234 -0.00017367305 -0.00032454378 -0.000116812 -7.9663362e-05 -235.76234 0 571000 -235.76234 -235.76234 -1.4918719e-06 -6.1887155e-06 1.4077242e-06 3.0537552e-07 -235.76234 0 571100 -235.76234 -235.76234 6.8217641e-08 3.2783554e-07 1.2804511e-07 -2.5122773e-07 -235.76234 0 571134 -235.76234 -235.76234 3.1892727e-09 3.7099597e-09 2.547808e-09 3.3100506e-09 -235.76234 0 Loop time of 16.6163 on 1 procs for 813 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 = -235.760533482 -235.762339598 -235.762339598 Force two-norm initial, final = 0.595768 1.75022e-11 Force max component initial, final = 0.544411 8.07844e-12 Final line search alpha, max atom move = 1 8.07844e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.956 | 14.956 | 14.956 | 0.0 | 90.01 Neigh | 0.47794 | 0.47794 | 0.47794 | 0.0 | 2.88 Comm | 0.25008 | 0.25008 | 0.25008 | 0.0 | 1.51 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.018673 | 0.018673 | 0.018673 | 0.0 | 0.11 Other | | 0.9128 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 571134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571134 -235.80048 -235.80048 -38.365154 52.154598 -13.326831 -153.92323 -235.80048 0 571200 -235.80116 -235.80116 0.60196013 0.11739194 3.6739449 -1.9854564 -235.80116 0 571300 -235.80118 -235.80118 0.30733397 -1.8391303 4.4145795 -1.6534473 -235.80118 0 571400 -235.80118 -235.80118 -0.01195705 -0.03320567 -0.0059646025 0.003299122 -235.80118 0 571500 -235.80118 -235.80118 0.027684155 0.082908316 -0.075857492 0.076001641 -235.80118 0 571600 -235.80118 -235.80118 0.064566931 0.006405729 0.050097109 0.13719796 -235.80118 0 571700 -235.80118 -235.80118 0.023227874 0.052023496 -0.0067108811 0.024371008 -235.80118 0 571800 -235.80118 -235.80118 0.029388383 0.038582795 0.034878741 0.014703612 -235.80118 0 571900 -235.80118 -235.80118 -0.00020889416 0.0075037111 -0.0067723314 -0.0013580622 -235.80118 0 572000 -235.80118 -235.80118 0.0028496004 -0.002196089 0.0061525521 0.004592338 -235.80118 0 572100 -235.80118 -235.80118 -1.9262016e-05 2.1592738e-05 -4.3274785e-05 -3.6104001e-05 -235.80118 0 572200 -235.80118 -235.80118 -1.5853161e-07 7.8617909e-07 4.6230426e-06 -5.8848165e-06 -235.80118 0 572300 -235.80118 -235.80118 -5.2878254e-09 -2.4010638e-09 -3.1613261e-09 -1.0301086e-08 -235.80118 0 572344 -235.80118 -235.80118 -1.588796e-09 -1.5221068e-09 -1.7179031e-09 -1.5263782e-09 -235.80118 0 Loop time of 24.5553 on 1 procs for 1210 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 = -235.80047597 -235.801181326 -235.801181326 Force two-norm initial, final = 0.364566 7.50061e-12 Force max component initial, final = 0.335235 3.74128e-12 Final line search alpha, max atom move = 1 3.74128e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.309 | 22.309 | 22.309 | 0.0 | 90.85 Neigh | 0.53681 | 0.53681 | 0.53681 | 0.0 | 2.19 Comm | 0.44143 | 0.44143 | 0.44143 | 0.0 | 1.80 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.00 Modify | 0.0035133 | 0.0035133 | 0.0035133 | 0.0 | 0.01 Other | | 1.264 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 572344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572344 -235.81045 -235.81045 -9.2398921 7.980761 1.1044187 -36.804856 -235.81045 0 572400 -235.81052 -235.81052 -0.12323554 0.037675249 0.1189649 -0.52634676 -235.81052 0 572500 -235.81052 -235.81052 -0.2132563 0.11231999 -0.16400535 -0.58808353 -235.81052 0 572600 -235.81052 -235.81052 -0.23422078 -0.21536601 -0.46111107 -0.026185263 -235.81052 0 572700 -235.81052 -235.81052 -0.3398849 0.93247317 -0.25074944 -1.7013784 -235.81052 0 572800 -235.81052 -235.81052 0.040698193 -0.10450954 -0.039478634 0.26608275 -235.81052 0 572900 -235.81052 -235.81052 -0.011838643 -0.0037398737 0.0099045315 -0.041680585 -235.81052 0 573000 -235.81052 -235.81052 0.0011188048 -0.00096761866 -0.0019186308 0.0062426637 -235.81052 0 573024 -235.81052 -235.81052 0.0037084281 0.0062893725 0.0044753745 0.00036053726 -235.81052 0 Loop time of 13.6689 on 1 procs for 680 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 = -235.810450672 -235.810523297 -235.810523297 Force two-norm initial, final = 0.086315 2.45943e-05 Force max component initial, final = 0.0801505 1.36958e-05 Final line search alpha, max atom move = 1 1.36958e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.366 | 12.366 | 12.366 | 0.0 | 90.46 Neigh | 0.18197 | 0.18197 | 0.18197 | 0.0 | 1.33 Comm | 0.35581 | 0.35581 | 0.35581 | 0.0 | 2.60 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.01 Other | | 0.7632 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 573024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573024 -235.78901 -235.78901 21.399858 -38.713817 16.532623 86.380766 -235.78901 0 573100 -235.78925 -235.78925 -0.34018979 0.25612543 -1.2193222 -0.057372584 -235.78925 0 573200 -235.78925 -235.78925 -0.0915212 -1.2617552 -0.036956735 1.0241484 -235.78925 0 573300 -235.78925 -235.78925 0.30037286 0.18093421 0.50048173 0.21970264 -235.78925 0 573400 -235.78925 -235.78925 -0.0033168417 0.047724994 0.016074534 -0.073750054 -235.78925 0 573500 -235.78925 -235.78925 0.028621766 0.099119085 -0.0025215774 -0.010732211 -235.78925 0 573600 -235.78925 -235.78925 0.011997001 0.014011309 0.0075905208 0.014389174 -235.78925 0 573700 -235.78925 -235.78925 0.0019977467 -0.025667146 0.0089879158 0.02267247 -235.78925 0 573800 -235.78925 -235.78925 -8.4697242e-06 4.8607916e-05 7.7807963e-05 -0.00015182505 -235.78925 0 573900 -235.78925 -235.78925 -3.3148337e-08 9.3743342e-08 1.0254813e-07 -2.9573648e-07 -235.78925 0 574000 -235.78925 -235.78925 -1.2160677e-08 6.7466595e-09 -2.5966254e-08 -1.7262436e-08 -235.78925 0 574067 -235.78925 -235.78925 -1.3929718e-09 -5.0905361e-10 -1.8752934e-09 -1.7945683e-09 -235.78925 0 Loop time of 21.0241 on 1 procs for 1043 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 = -235.789009196 -235.789251701 -235.789251701 Force two-norm initial, final = 0.214908 7.6318e-12 Force max component initial, final = 0.188108 4.08381e-12 Final line search alpha, max atom move = 1 4.08381e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 91.93 Neigh | 0.31705 | 0.31705 | 0.31705 | 0.0 | 1.51 Comm | 0.42241 | 0.42241 | 0.42241 | 0.0 | 2.01 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.019182 | 0.019182 | 0.019182 | 0.0 | 0.09 Other | | 0.9375 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574067 -235.73938 -235.73938 49.737398 -81.645228 30.186734 200.67069 -235.73938 0 574100 -235.74044 -235.74044 0.052585784 -1.0588499 0.00073595506 1.2158713 -235.74044 0 574200 -235.74051 -235.74051 -0.22738427 -0.17865682 -0.16694583 -0.33655016 -235.74051 0 574300 -235.74051 -235.74051 0.44925974 0.41436853 0.32452503 0.60888565 -235.74051 0 574400 -235.74051 -235.74051 -0.060555603 -0.028129549 0.04449217 -0.19802943 -235.74051 0 574500 -235.74051 -235.74051 0.016930743 0.028780562 -0.031740537 0.053752204 -235.74051 0 574600 -235.74051 -235.74051 2.6134226e-06 -0.0002017179 0.00074168184 -0.00053212368 -235.74051 0 574700 -235.74051 -235.74051 0.00022703009 0.0004817082 0.00010289687 9.6485213e-05 -235.74051 0 574800 -235.74051 -235.74051 -7.481952e-06 -1.3882621e-06 -1.2113392e-05 -8.9442014e-06 -235.74051 0 574900 -235.74051 -235.74051 -2.4989864e-09 -4.3836712e-09 -1.121132e-09 -1.9921561e-09 -235.74051 0 574952 -235.74051 -235.74051 -4.8958541e-10 -1.1845988e-09 7.9964443e-11 -3.6412187e-10 -235.74051 0 Loop time of 18.0476 on 1 procs for 885 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 = -235.739380527 -235.740509274 -235.740509274 Force two-norm initial, final = 0.488157 3.07045e-12 Force max component initial, final = 0.437017 2.58057e-12 Final line search alpha, max atom move = 1 2.58057e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.237 | 16.237 | 16.237 | 0.0 | 89.97 Neigh | 0.5022 | 0.5022 | 0.5022 | 0.0 | 2.78 Comm | 0.33149 | 0.33149 | 0.33149 | 0.0 | 1.84 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0025115 | 0.0025115 | 0.0025115 | 0.0 | 0.01 Other | | 0.9736 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 574952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574952 -235.66843 -235.66843 71.698851 -116.80467 40.408402 291.49283 -235.66843 0 575000 -235.67063 -235.67063 -4.643012 -5.5718667 2.9258574 -11.283027 -235.67063 0 575100 -235.67071 -235.67071 0.99994824 1.7302221 -0.61764556 1.8872682 -235.67071 0 575200 -235.67071 -235.67071 0.85971419 0.56591314 1.2109851 0.8022443 -235.67071 0 575300 -235.67071 -235.67071 0.054997323 0.078336622 -0.0012904017 0.087945749 -235.67071 0 575400 -235.67071 -235.67071 0.0058856024 -0.017984041 -0.0081786993 0.043819548 -235.67071 0 575500 -235.67071 -235.67071 -0.01347534 -0.03682492 -0.016859625 0.013258526 -235.67071 0 575600 -235.67071 -235.67071 -0.002136772 -0.00063770452 -0.0019834099 -0.0037892015 -235.67071 0 575700 -235.67071 -235.67071 -9.358747e-06 -0.00026972566 -0.00024584322 0.00048749263 -235.67071 0 575800 -235.67071 -235.67071 -2.1724333e-09 -5.6143691e-09 -2.9058838e-08 2.8155907e-08 -235.67071 0 575884 -235.67071 -235.67071 -4.9204869e-09 -6.3679313e-09 -5.2564919e-09 -3.1370374e-09 -235.67071 0 Loop time of 19.2615 on 1 procs for 932 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 = -235.66842526 -235.670712094 -235.670712094 Force two-norm initial, final = 0.706431 3.3309e-11 Force max component initial, final = 0.634889 1.38755e-11 Final line search alpha, max atom move = 1 1.38755e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.855 | 16.855 | 16.855 | 0.0 | 87.51 Neigh | 0.74476 | 0.74476 | 0.74476 | 0.0 | 3.87 Comm | 0.41227 | 0.41227 | 0.41227 | 0.0 | 2.14 Output | 0.017559 | 0.017559 | 0.017559 | 0.0 | 0.09 Modify | 0.019281 | 0.019281 | 0.019281 | 0.0 | 0.10 Other | | 1.212 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575884 -235.58459 -235.58459 87.141861 -139.36424 47.752248 353.03757 -235.58459 0 575900 -235.58728 -235.58728 14.371521 2.521155 28.349148 12.24426 -235.58728 0 576000 -235.58782 -235.58782 -2.159801 -2.9484929 -0.33962426 -3.1912856 -235.58782 0 576100 -235.58782 -235.58782 1.7120056 2.3443753 1.8606804 0.93096127 -235.58782 0 576200 -235.58782 -235.58782 -1.0111594 -1.0575651 -1.6817741 -0.29413896 -235.58782 0 576300 -235.58782 -235.58782 0.20353557 0.13478263 0.29244092 0.18338315 -235.58782 0 576400 -235.58782 -235.58782 0.099322222 0.011750881 -0.016049756 0.30226554 -235.58782 0 576500 -235.58782 -235.58782 -0.0056727613 -0.022794516 0.0034815579 0.002294674 -235.58782 0 576600 -235.58782 -235.58782 0.00012747063 0.00025862557 0.00024605692 -0.00012227061 -235.58782 0 576700 -235.58782 -235.58782 4.6337128e-06 3.6947746e-06 5.3446345e-06 4.8617292e-06 -235.58782 0 576800 -235.58782 -235.58782 2.9996204e-08 -1.4245022e-07 2.3048006e-08 2.0939083e-07 -235.58782 0 576900 -235.58782 -235.58782 -4.4470357e-09 -9.7273125e-09 -1.4997576e-10 -3.4638189e-09 -235.58782 0 576970 -235.58782 -235.58782 -1.3182374e-09 -2.3305945e-09 -2.5985263e-09 9.7440852e-10 -235.58782 0 Loop time of 22.2076 on 1 procs for 1086 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 = -235.584586785 -235.58781946 -235.58781946 Force two-norm initial, final = 0.853309 8.50619e-12 Force max component initial, final = 0.76908 5.66142e-12 Final line search alpha, max atom move = 1 5.66142e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.926 | 19.926 | 19.926 | 0.0 | 89.73 Neigh | 0.60745 | 0.60745 | 0.60745 | 0.0 | 2.74 Comm | 0.43636 | 0.43636 | 0.43636 | 0.0 | 1.96 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.019851 | 0.019851 | 0.019851 | 0.0 | 0.09 Other | | 1.217 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 576970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576970 -235.53647 -235.53647 51.812935 2.5294557 -57.791585 210.70093 -235.53647 0 577000 -235.5375 -235.5375 -3.2036013 -7.3752602 -2.736584 0.50104038 -235.5375 0 577100 -235.53761 -235.53761 -0.42215288 0.008042972 -2.1005323 0.82603069 -235.53761 0 577200 -235.53761 -235.53761 0.46432761 -0.58418716 0.11309897 1.864071 -235.53761 0 577300 -235.53761 -235.53761 -0.080601848 -0.13868475 -0.10008964 -0.0030311533 -235.53761 0 577400 -235.53761 -235.53761 -5.3197052e-05 -0.0010433147 0.00079740564 8.6317931e-05 -235.53761 0 577500 -235.53761 -235.53761 -3.2161556e-08 8.7705346e-08 7.7619439e-08 -2.6180945e-07 -235.53761 0 577508 -235.53761 -235.53761 -4.9713801e-07 -1.1441847e-06 1.7583685e-07 -5.2306614e-07 -235.53761 0 Loop time of 11.1869 on 1 procs for 538 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 = -235.536466263 -235.537614385 -235.537614385 Force two-norm initial, final = 0.488473 2.79835e-09 Force max component initial, final = 0.45911 2.49349e-09 Final line search alpha, max atom move = 1 2.49349e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8852 | 9.8852 | 9.8852 | 0.0 | 88.36 Neigh | 0.49396 | 0.49396 | 0.49396 | 0.0 | 4.42 Comm | 0.2018 | 0.2018 | 0.2018 | 0.0 | 1.80 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.01 Other | | 0.604 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 577508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577508 -235.43955 -235.43955 100.09619 -144.52104 35.699916 409.10969 -235.43955 0 577600 -235.44368 -235.44368 -7.8081011 -13.389328 -9.3664287 -0.66854641 -235.44368 0 577700 -235.44371 -235.44371 -0.26189348 -0.23167335 -0.81344458 0.25943748 -235.44371 0 577800 -235.44371 -235.44371 0.1776181 0.088651026 0.22412446 0.22007882 -235.44371 0 577900 -235.44371 -235.44371 -0.0073288668 -0.011370753 0.02259346 -0.033209307 -235.44371 0 578000 -235.44371 -235.44371 0.0028301517 -0.0020515333 -0.00026405182 0.01080604 -235.44371 0 578100 -235.44371 -235.44371 -0.0002891794 -0.0012194686 -0.00082599097 0.0011779214 -235.44371 0 578200 -235.44371 -235.44371 -0.00058361613 -0.00065673544 -0.0010638808 -3.0232137e-05 -235.44371 0 578300 -235.44371 -235.44371 6.0066842e-07 2.5660989e-06 1.6277689e-06 -2.3918626e-06 -235.44371 0 578400 -235.44371 -235.44371 -1.096833e-09 -8.7698984e-10 -2.0502088e-09 -3.6330038e-10 -235.44371 0 578416 -235.44371 -235.44371 2.5102393e-10 7.7791298e-10 -9.7231152e-10 9.4747034e-10 -235.44371 0 Loop time of 18.6708 on 1 procs for 908 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 = -235.43954726 -235.443714234 -235.443714234 Force two-norm initial, final = 0.971755 4.39713e-12 Force max component initial, final = 0.891563 2.11929e-12 Final line search alpha, max atom move = 1 2.11929e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.584 | 16.584 | 16.584 | 0.0 | 88.82 Neigh | 0.59571 | 0.59571 | 0.59571 | 0.0 | 3.19 Comm | 0.32809 | 0.32809 | 0.32809 | 0.0 | 1.76 Output | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.09 Modify | 0.019041 | 0.019041 | 0.019041 | 0.0 | 0.10 Other | | 1.127 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 578416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578416 -235.3493 -235.3493 97.683471 -142.68292 36.022734 399.7106 -235.3493 0 578500 -235.35315 -235.35315 2.1999878 0.20808026 3.9389328 2.4529502 -235.35315 0 578600 -235.35319 -235.35319 -0.2972267 -0.8229089 0.34802563 -0.41679682 -235.35319 0 578700 -235.35319 -235.35319 -0.022054464 0.58309276 -0.26057309 -0.38868306 -235.35319 0 578800 -235.35319 -235.35319 0.023756962 0.12259473 -0.040619357 -0.010704484 -235.35319 0 578900 -235.35319 -235.35319 0.0022229845 0.0017557747 0.0033502863 0.0015628926 -235.35319 0 578989 -235.35319 -235.35319 -0.00010410811 -0.00018099395 -6.1680098e-05 -6.965027e-05 -235.35319 0 Loop time of 11.936 on 1 procs for 573 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 = -235.349298299 -235.353191267 -235.353191267 Force two-norm initial, final = 0.950524 6.80896e-07 Force max component initial, final = 0.871321 3.9474e-07 Final line search alpha, max atom move = 1 3.9474e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.501 | 10.501 | 10.501 | 0.0 | 87.98 Neigh | 0.54454 | 0.54454 | 0.54454 | 0.0 | 4.56 Comm | 0.25287 | 0.25287 | 0.25287 | 0.0 | 2.12 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.6356 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 578989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578989 -235.26766 -235.26766 89.641991 -131.75777 32.903456 367.78029 -235.26766 0 579000 -235.27021 -235.27021 9.5705761 26.114639 -6.9736121 9.570701 -235.27021 0 579100 -235.27089 -235.27089 -11.358801 -18.161472 -12.487275 -3.4276553 -235.27089 0 579200 -235.2709 -235.2709 -0.51996584 -0.80064421 -0.26697639 -0.49227691 -235.2709 0 579300 -235.2709 -235.2709 -0.27300844 -0.33506915 -0.11112269 -0.37283347 -235.2709 0 579400 -235.2709 -235.2709 0.0012262248 0.0059359261 -0.0055436561 0.0032864044 -235.2709 0 579500 -235.2709 -235.2709 0.0017752402 0.031115756 -0.016374816 -0.0094152192 -235.2709 0 579600 -235.2709 -235.2709 0.00017996206 -0.0043845682 -0.0072464541 0.012170908 -235.2709 0 579700 -235.2709 -235.2709 0.00022436092 0.00019008097 0.00018983126 0.00029317053 -235.2709 0 579800 -235.2709 -235.2709 -3.4707577e-07 -1.6238684e-06 8.8045294e-07 -2.9781187e-07 -235.2709 0 579900 -235.2709 -235.2709 -2.2357772e-09 -1.8444282e-08 -6.0241893e-09 1.776114e-08 -235.2709 0 579961 -235.2709 -235.2709 1.107346e-09 -3.2318381e-09 -8.6416861e-09 1.5195562e-08 -235.2709 0 Loop time of 20.0303 on 1 procs for 972 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 = -235.267658961 -235.270898161 -235.270898161 Force two-norm initial, final = 0.874701 3.97246e-11 Force max component initial, final = 0.801939 3.31306e-11 Final line search alpha, max atom move = 1 3.31306e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.593 | 17.593 | 17.593 | 0.0 | 87.83 Neigh | 0.75166 | 0.75166 | 0.75166 | 0.0 | 3.75 Comm | 0.46226 | 0.46226 | 0.46226 | 0.0 | 2.31 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.019123 | 0.019123 | 0.019123 | 0.0 | 0.10 Other | | 1.204 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 579961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579961 -235.19793 -235.19793 76.35342 -115.4147 28.297545 316.17742 -235.19793 0 580000 -235.20021 -235.20021 6.2826231 7.3122625 13.512509 -1.9769027 -235.20021 0 580100 -235.20031 -235.20031 7.0240548 11.188159 5.1492345 4.7347706 -235.20031 0 580200 -235.20031 -235.20031 0.18183364 1.3327537 -0.28478457 -0.50246827 -235.20031 0 580300 -235.20031 -235.20031 0.037439949 0.057643144 -0.11624441 0.17092111 -235.20031 0 580400 -235.20031 -235.20031 0.27672673 0.18957625 0.19759999 0.44300394 -235.20031 0 580500 -235.20031 -235.20031 0.00014414339 -0.00074670612 5.1628445e-05 0.0011275079 -235.20031 0 580600 -235.20031 -235.20031 -0.00057971 -0.00091285242 -0.000648166 -0.00017811158 -235.20031 0 580700 -235.20031 -235.20031 -5.0349551e-06 -3.716822e-06 -3.3962623e-06 -7.991781e-06 -235.20031 0 580800 -235.20031 -235.20031 5.7148649e-10 -1.9901385e-09 2.8828392e-09 8.217588e-10 -235.20031 0 580900 -235.20031 -235.20031 -6.1956077e-11 -5.2708345e-09 8.2575326e-09 -3.1725664e-09 -235.20031 0 580965 -235.20031 -235.20031 2.6250717e-09 4.1739773e-10 6.9361863e-09 5.2163113e-10 -235.20031 0 Loop time of 20.7115 on 1 procs for 1004 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 = -235.19792905 -235.200314386 -235.200314386 Force two-norm initial, final = 0.753605 1.55722e-11 Force max component initial, final = 0.689599 1.51305e-11 Final line search alpha, max atom move = 1 1.51305e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 88.65 Neigh | 0.69872 | 0.69872 | 0.69872 | 0.0 | 3.37 Comm | 0.47655 | 0.47655 | 0.47655 | 0.0 | 2.30 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.00 Modify | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.09 Other | | 1.156 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580965 -235.14227 -235.14227 61.875324 -92.436391 23.599831 254.46253 -235.14227 0 581000 -235.14373 -235.14373 -5.0661801 4.1197567 -2.7780716 -16.540225 -235.14373 0 581100 -235.14381 -235.14381 -0.65414189 0.13908984 -0.69839172 -1.4031238 -235.14381 0 581200 -235.14381 -235.14381 -0.036220181 -0.49107053 -0.11408022 0.4964902 -235.14381 0 581300 -235.14381 -235.14381 0.066354154 0.080460002 -0.015429165 0.13403163 -235.14381 0 581400 -235.14381 -235.14381 0.0851229 0.08852964 0.062149168 0.10468989 -235.14381 0 581500 -235.14381 -235.14381 -0.0056371501 -0.0014797721 -0.0152721 -0.00015957789 -235.14381 0 581600 -235.14381 -235.14381 0.001680673 0.025709299 0.016523108 -0.037190388 -235.14381 0 581700 -235.14381 -235.14381 0.0011713261 0.0014594955 0.0010057647 0.0010487183 -235.14381 0 581786 -235.14381 -235.14381 2.7999002e-05 0.00010949264 0.00013470222 -0.00016019786 -235.14381 0 Loop time of 17.1202 on 1 procs for 821 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 = -235.142274293 -235.143812943 -235.143812943 Force two-norm initial, final = 0.606299 5.16394e-07 Force max component initial, final = 0.555122 3.49461e-07 Final line search alpha, max atom move = 1 3.49461e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.209 | 15.209 | 15.209 | 0.0 | 88.83 Neigh | 0.61556 | 0.61556 | 0.61556 | 0.0 | 3.60 Comm | 0.33625 | 0.33625 | 0.33625 | 0.0 | 1.96 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0026751 | 0.0026751 | 0.0026751 | 0.0 | 0.02 Other | | 0.9566 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 581786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581786 -235.10209 -235.10209 44.36883 -68.263696 16.95449 184.4157 -235.10209 0 581800 -235.10277 -235.10277 -5.6731385 -5.477453 -28.647156 17.105193 -235.10277 0 581900 -235.1029 -235.1029 0.88517481 1.1532468 -0.13439831 1.6366759 -235.1029 0 582000 -235.1029 -235.1029 -0.061049139 0.11274554 -0.19733897 -0.098553991 -235.1029 0 582100 -235.1029 -235.1029 -0.11041943 -0.094104618 -0.26020483 0.023051162 -235.1029 0 582200 -235.1029 -235.1029 -0.010767058 -0.036785073 0.0052291914 -0.00074529147 -235.1029 0 582300 -235.1029 -235.1029 -0.038358323 -0.031973376 -0.046348592 -0.036753001 -235.1029 0 582400 -235.1029 -235.1029 -0.0075163045 -0.013217186 7.1700732e-05 -0.0094034277 -235.1029 0 582500 -235.1029 -235.1029 -0.0039304609 -0.0074739627 -0.00010270368 -0.0042147163 -235.1029 0 582600 -235.1029 -235.1029 -5.3388246e-08 2.1356593e-07 -7.0259442e-07 3.2886375e-07 -235.1029 0 582700 -235.1029 -235.1029 1.0699276e-07 1.1070806e-07 6.2017033e-08 1.4825319e-07 -235.1029 0 582750 -235.1029 -235.1029 1.2260274e-09 2.2816418e-09 -8.3868146e-10 2.2351217e-09 -235.1029 0 Loop time of 19.7298 on 1 procs for 964 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 = -235.102091291 -235.102902628 -235.102902628 Force two-norm initial, final = 0.440335 1.18597e-11 Force max component initial, final = 0.402387 4.97953e-12 Final line search alpha, max atom move = 1 4.97953e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 90.01 Neigh | 0.4473 | 0.4473 | 0.4473 | 0.0 | 2.27 Comm | 0.53036 | 0.53036 | 0.53036 | 0.0 | 2.69 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.0027864 | 0.0027864 | 0.0027864 | 0.0 | 0.01 Other | | 0.9893 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 582750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582750 -235.07821 -235.07821 26.632201 -40.259349 9.6073865 110.54857 -235.07821 0 582800 -235.0785 -235.0785 -0.51007688 -1.4005265 -0.24663362 0.11692945 -235.0785 0 582900 -235.07851 -235.07851 0.52061531 0.69637691 -0.22546006 1.0909291 -235.07851 0 583000 -235.07851 -235.07851 0.26710222 0.44549141 0.23043174 0.1253835 -235.07851 0 583100 -235.07851 -235.07851 0.17555447 0.33042745 0.08440065 0.11183532 -235.07851 0 583200 -235.07851 -235.07851 0.010303817 0.0011724371 0.01578652 0.013952493 -235.07851 0 583300 -235.07851 -235.07851 0.025264284 0.028666906 0.039427572 0.0076983744 -235.07851 0 583400 -235.07851 -235.07851 0.019771787 0.044140704 0.025440789 -0.010266132 -235.07851 0 583500 -235.07851 -235.07851 0.00054398056 0.0025070096 0.00084948178 -0.0017245497 -235.07851 0 583600 -235.07851 -235.07851 -0.00021559265 -0.00086804559 0.00069362994 -0.0004723623 -235.07851 0 583700 -235.07851 -235.07851 2.05361e-06 1.1704184e-07 5.2699992e-06 7.7378881e-07 -235.07851 0 583800 -235.07851 -235.07851 4.8306134e-09 1.8659274e-08 -3.2736011e-09 -8.9383304e-10 -235.07851 0 583848 -235.07851 -235.07851 -8.6006454e-09 -1.1531398e-08 -2.8306657e-09 -1.1439873e-08 -235.07851 0 Loop time of 22.012 on 1 procs for 1098 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 = -235.078213458 -235.078509836 -235.078509836 Force two-norm initial, final = 0.263441 3.67364e-11 Force max component initial, final = 0.241245 2.51677e-11 Final line search alpha, max atom move = 1 2.51677e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.069 | 20.069 | 20.069 | 0.0 | 91.17 Neigh | 0.37295 | 0.37295 | 0.37295 | 0.0 | 1.69 Comm | 0.41683 | 0.41683 | 0.41683 | 0.0 | 1.89 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.019025 | 0.019025 | 0.019025 | 0.0 | 0.09 Other | | 1.134 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 583848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583848 -235.07107 -235.07107 7.4430996 -12.826551 2.5843954 32.571454 -235.07107 0 583900 -235.0711 -235.0711 0.56934892 0.42745696 -0.17602304 1.4566129 -235.0711 0 584000 -235.07111 -235.07111 -0.79207626 -1.4225237 -1.3081558 0.35445076 -235.07111 0 584100 -235.07111 -235.07111 0.03548425 0.15470993 0.33458498 -0.38284216 -235.07111 0 584200 -235.07111 -235.07111 -0.0601026 -0.040150006 -0.1321586 -0.0079991976 -235.07111 0 584300 -235.07111 -235.07111 0.011672483 0.023157683 -0.0057113942 0.017571159 -235.07111 0 584400 -235.07111 -235.07111 0.019011091 0.03371833 0.0061409676 0.017173976 -235.07111 0 584500 -235.07111 -235.07111 0.0084666231 0.01093598 -0.025844958 0.040308848 -235.07111 0 584600 -235.07111 -235.07111 -0.004484027 -0.0028536472 -0.0032353273 -0.0073631064 -235.07111 0 584700 -235.07111 -235.07111 -0.00027509617 9.1659661e-05 -0.00054181219 -0.00037513599 -235.07111 0 584800 -235.07111 -235.07111 -9.042334e-07 -1.5015212e-07 -1.8370174e-06 -7.2553067e-07 -235.07111 0 584900 -235.07111 -235.07111 -5.6899952e-08 -5.6150551e-08 -5.9459357e-08 -5.5089948e-08 -235.07111 0 585000 -235.07111 -235.07111 -1.8927586e-09 1.4890456e-10 -2.2182406e-09 -3.6089397e-09 -235.07111 0 585003 -235.07111 -235.07111 4.3506009e-09 4.2550562e-09 1.4960865e-09 7.3006601e-09 -235.07111 0 Loop time of 23.0423 on 1 procs for 1155 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 = -235.071069481 -235.071106387 -235.071106387 Force two-norm initial, final = 0.0790266 2.22442e-11 Force max component initial, final = 0.0710852 1.59331e-11 Final line search alpha, max atom move = 1 1.59331e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.41 | 21.41 | 21.41 | 0.0 | 92.92 Neigh | 0.081431 | 0.081431 | 0.081431 | 0.0 | 0.35 Comm | 0.38985 | 0.38985 | 0.38985 | 0.0 | 1.69 Output | 0.016911 | 0.016911 | 0.016911 | 0.0 | 0.07 Modify | 0.0031838 | 0.0031838 | 0.0031838 | 0.0 | 0.01 Other | | 1.141 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585003 -235.08079 -235.08079 -10.391456 15.996398 -4.1144238 -43.056343 -235.08079 0 585100 -235.08085 -235.08085 1.3315695 1.3595297 1.7757085 0.85947038 -235.08085 0 585200 -235.08085 -235.08085 -0.64558958 -0.46557407 -0.71637626 -0.7548184 -235.08085 0 585300 -235.08085 -235.08085 -0.34231215 -0.096288679 -0.59294938 -0.33769839 -235.08085 0 585400 -235.08085 -235.08085 0.19884138 0.33960591 0.86727396 -0.61035573 -235.08085 0 585500 -235.08085 -235.08085 0.2022505 0.082820662 0.1638371 0.36009376 -235.08085 0 585600 -235.08085 -235.08085 -0.017125385 -0.11590134 -0.018180501 0.082705689 -235.08085 0 585700 -235.08085 -235.08085 -0.056896971 -0.085912269 -0.067268387 -0.017510256 -235.08085 0 585800 -235.08085 -235.08085 -0.001114523 -0.0017538151 -0.00092346755 -0.00066628649 -235.08085 0 585900 -235.08085 -235.08085 -6.8388636e-06 -3.3633994e-05 5.122022e-05 -3.8102816e-05 -235.08085 0 586000 -235.08085 -235.08085 -5.6892564e-06 3.9790562e-05 -5.8542088e-06 -5.1004122e-05 -235.08085 0 586040 -235.08085 -235.08085 -2.4035462e-06 1.6085807e-06 -3.3791217e-06 -5.4400977e-06 -235.08085 0 Loop time of 20.677 on 1 procs for 1037 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 = -235.080792045 -235.080848241 -235.080848241 Force two-norm initial, final = 0.103384 1.52357e-08 Force max component initial, final = 0.0939701 1.18731e-08 Final line search alpha, max atom move = 1 1.18731e-08 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 92.05 Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.50 Comm | 0.37959 | 0.37959 | 0.37959 | 0.0 | 1.84 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.0028298 | 0.0028298 | 0.0028298 | 0.0 | 0.01 Other | | 1.157 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586040 -235.10719 -235.10719 -29.0171 42.512845 -10.928293 -118.63585 -235.10719 0 586100 -235.10752 -235.10752 1.4103844 1.6926713 4.9769634 -2.4384816 -235.10752 0 586200 -235.10753 -235.10753 0.099961617 0.15650103 0.48448242 -0.3410986 -235.10753 0 586300 -235.10753 -235.10753 -0.049070301 -0.37544708 -0.11671337 0.34494955 -235.10753 0 586400 -235.10754 -235.10754 0.10766482 -0.12720687 0.038255385 0.41194596 -235.10754 0 586500 -235.10754 -235.10754 -0.049434397 -0.10043595 0.072048977 -0.11991622 -235.10754 0 586600 -235.10754 -235.10754 -0.040047074 -0.046835565 -0.015481283 -0.057824373 -235.10754 0 586700 -235.10754 -235.10754 -0.018976096 -0.047019721 -0.011714451 0.001805884 -235.10754 0 586800 -235.10754 -235.10754 -0.095106394 -0.027194943 -0.15549516 -0.10262908 -235.10754 0 586900 -235.10754 -235.10754 0.00022105007 0.00311687 -0.00079136712 -0.0016623527 -235.10754 0 587000 -235.10754 -235.10754 2.8386302e-05 -0.00044149928 -2.184995e-05 0.00054850814 -235.10754 0 587088 -235.10754 -235.10754 5.5094293e-05 -5.5919142e-05 7.9676478e-05 0.00014152554 -235.10754 0 Loop time of 21.1997 on 1 procs for 1048 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 = -235.107187788 -235.10753521 -235.10753521 Force two-norm initial, final = 0.282228 8.14633e-07 Force max component initial, final = 0.258913 3.08875e-07 Final line search alpha, max atom move = 1 3.08875e-07 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 90.67 Neigh | 0.43212 | 0.43212 | 0.43212 | 0.0 | 2.04 Comm | 0.42461 | 0.42461 | 0.42461 | 0.0 | 2.00 Output | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.00 Modify | 0.019879 | 0.019879 | 0.019879 | 0.0 | 0.09 Other | | 1.101 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 587088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587088 -235.14975 -235.14975 -45.864317 68.199257 -17.229896 -188.56231 -235.14975 0 587100 -235.15047 -235.15047 7.7218548 22.100074 -2.7704998 3.83599 -235.15047 0 587200 -235.15062 -235.15062 -0.39171388 5.2781118 2.5195101 -8.9727635 -235.15062 0 587300 -235.15063 -235.15063 0.030617405 -0.35797573 2.1493748 -1.6995468 -235.15063 0 587400 -235.15063 -235.15063 0.1195325 0.11459981 -0.034141155 0.27813884 -235.15063 0 587500 -235.15063 -235.15063 -0.070573055 -0.066800946 -0.13217149 -0.012746733 -235.15063 0 587600 -235.15063 -235.15063 0.012588323 0.01964459 0.020910687 -0.0027903094 -235.15063 0 587700 -235.15063 -235.15063 0.0018267644 -0.007409016 -0.0026563689 0.015545678 -235.15063 0 587800 -235.15063 -235.15063 0.0031326394 0.014639707 -0.025286705 0.020044916 -235.15063 0 587900 -235.15063 -235.15063 -0.00099454547 -0.0031180462 -4.5846457e-05 0.00018025627 -235.15063 0 588000 -235.15063 -235.15063 -1.3114324e-05 -1.4851993e-05 -1.0530192e-05 -1.3960788e-05 -235.15063 0 588100 -235.15063 -235.15063 -3.2017607e-08 -2.5627268e-07 3.527187e-07 -1.9249885e-07 -235.15063 0 588200 -235.15063 -235.15063 -7.4970284e-10 -3.3092712e-10 -5.2084429e-10 -1.3973371e-09 -235.15063 0 588249 -235.15063 -235.15063 1.1642255e-09 3.5464414e-09 9.2313941e-10 -9.7690416e-10 -235.15063 0 Loop time of 24.0974 on 1 procs for 1161 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 = -235.149754203 -235.150632811 -235.150632811 Force two-norm initial, final = 0.448902 9.23021e-12 Force max component initial, final = 0.411484 7.73734e-12 Final line search alpha, max atom move = 1 7.73734e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.242 | 21.242 | 21.242 | 0.0 | 88.15 Neigh | 0.95531 | 0.95531 | 0.95531 | 0.0 | 3.96 Comm | 0.48527 | 0.48527 | 0.48527 | 0.0 | 2.01 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.00 Modify | 0.0032339 | 0.0032339 | 0.0032339 | 0.0 | 0.01 Other | | 1.411 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 123 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 : 588249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588249 -235.20759 -235.20759 -61.310937 90.477762 -23.100429 -251.31014 -235.20759 0 588300 -235.20911 -235.20911 0.14050808 -2.6475659 3.4249298 -0.35583971 -235.20911 0 588400 -235.20918 -235.20918 -0.078900733 -1.0566418 0.13464045 0.6852991 -235.20918 0 588500 -235.20918 -235.20918 0.13174459 0.56802539 -0.044350788 -0.12844084 -235.20918 0 588600 -235.20918 -235.20918 0.13062891 0.041187903 0.1342438 0.21645503 -235.20918 0 588700 -235.20918 -235.20918 0.10695856 0.028546891 0.12586704 0.16646176 -235.20918 0 588800 -235.20918 -235.20918 -0.0031083088 0.016513398 0.0064638832 -0.032302208 -235.20918 0 588900 -235.20918 -235.20918 -0.0014694335 0.0016941181 -0.011230609 0.0051281902 -235.20918 0 589000 -235.20918 -235.20918 -0.0061026498 0.018005659 -0.027637819 -0.0086757896 -235.20918 0 589100 -235.20918 -235.20918 -6.9664983e-06 4.6669432e-06 -1.4941443e-05 -1.0624995e-05 -235.20918 0 589200 -235.20918 -235.20918 1.7768424e-09 -2.775324e-08 2.3231715e-08 9.852052e-09 -235.20918 0 589300 -235.20918 -235.20918 -4.9445763e-08 -4.0327732e-08 -6.3474164e-08 -4.4535392e-08 -235.20918 0 589332 -235.20918 -235.20918 1.9450054e-09 8.2034317e-10 -1.264367e-09 6.2790401e-09 -235.20918 0 Loop time of 22.0673 on 1 procs for 1083 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 = -235.207590237 -235.209181438 -235.209181438 Force two-norm initial, final = 0.598098 1.9156e-11 Force max component initial, final = 0.548334 1.3701e-11 Final line search alpha, max atom move = 1 1.3701e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.951 | 19.951 | 19.951 | 0.0 | 90.41 Neigh | 0.48767 | 0.48767 | 0.48767 | 0.0 | 2.21 Comm | 0.46939 | 0.46939 | 0.46939 | 0.0 | 2.13 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0028684 | 0.0028684 | 0.0028684 | 0.0 | 0.01 Other | | 1.156 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589332 -235.27915 -235.27915 -74.012636 110.82212 -27.029765 -305.83027 -235.27915 0 589400 -235.28139 -235.28139 -10.729032 0.5938339 -18.331822 -14.449107 -235.28139 0 589500 -235.28154 -235.28154 -0.3645935 0.16627926 -0.46210044 -0.79795933 -235.28154 0 589600 -235.28154 -235.28154 -0.029068273 0.46289861 0.0084588221 -0.55856225 -235.28154 0 589700 -235.28154 -235.28154 -0.14030605 -0.19056296 -0.085698994 -0.1446562 -235.28154 0 589800 -235.28154 -235.28154 -0.008143663 0.0068274006 -0.0075515065 -0.023706883 -235.28154 0 589900 -235.28154 -235.28154 -0.0069373141 -0.0076716453 -0.028176623 0.015036326 -235.28154 0 590000 -235.28154 -235.28154 -0.00018258872 -0.00033238536 -9.9658789e-06 -0.00020541492 -235.28154 0 590100 -235.28154 -235.28154 -3.3459669e-06 -3.3510932e-06 -3.2886069e-06 -3.3982006e-06 -235.28154 0 590200 -235.28154 -235.28154 3.4748965e-09 9.0083071e-10 -2.1113569e-08 3.0637428e-08 -235.28154 0 590300 -235.28154 -235.28154 -9.8118997e-10 -8.8035807e-10 -9.5183282e-10 -1.111379e-09 -235.28154 0 590327 -235.28154 -235.28154 -1.2421067e-09 -1.1111377e-09 -5.0865342e-11 -2.564317e-09 -235.28154 0 Loop time of 20.9011 on 1 procs for 995 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 = -235.27914525 -235.281542876 -235.281542876 Force two-norm initial, final = 0.728181 7.3906e-12 Force max component initial, final = 0.667161 5.59442e-12 Final line search alpha, max atom move = 1 5.59442e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 87.38 Neigh | 1.0891 | 1.0891 | 1.0891 | 0.0 | 5.21 Comm | 0.37001 | 0.37001 | 0.37001 | 0.0 | 1.77 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0027509 | 0.0027509 | 0.0027509 | 0.0 | 0.01 Other | | 1.175 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 140 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 : 590327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590327 -235.36203 -235.36203 -84.915083 124.58268 -31.117449 -348.21048 -235.36203 0 590400 -235.36514 -235.36514 -1.6484509 1.5295083 -1.8294299 -4.645431 -235.36514 0 590500 -235.36521 -235.36521 -0.9159366 -0.41261379 -2.4237861 0.088590103 -235.36521 0 590600 -235.36521 -235.36521 -0.16404237 -0.59964841 0.33985089 -0.23232959 -235.36521 0 590700 -235.36521 -235.36521 0.18927309 0.1625331 0.2453021 0.15998406 -235.36521 0 590800 -235.36521 -235.36521 0.016016181 0.015304211 0.0082037922 0.024540541 -235.36521 0 590900 -235.36521 -235.36521 -0.032732326 -0.031662258 -0.030283876 -0.036250844 -235.36521 0 591000 -235.36521 -235.36521 0.004701889 0.0052366315 0.0050114488 0.0038575869 -235.36521 0 591029 -235.36521 -235.36521 0.00019881481 -5.734626e-05 -0.00025475017 0.00090854087 -235.36521 0 Loop time of 14.7228 on 1 procs for 702 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 = -235.362033245 -235.365208441 -235.365208441 Force two-norm initial, final = 0.828048 3.69261e-06 Force max component initial, final = 0.759436 1.98169e-06 Final line search alpha, max atom move = 1 1.98169e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.1 | 13.1 | 13.1 | 0.0 | 88.98 Neigh | 0.66791 | 0.66791 | 0.66791 | 0.0 | 4.54 Comm | 0.2607 | 0.2607 | 0.2607 | 0.0 | 1.77 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 0.02 Other | | 0.6918 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 591029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591029 -235.45279 -235.45279 -91.337735 133.21149 -32.993924 -374.23077 -235.45279 0 591100 -235.45641 -235.45641 0.4676591 -2.0553567 3.2042735 0.25406051 -235.45641 0 591200 -235.45653 -235.45653 0.13380082 2.5636517 -1.3403712 -0.82187809 -235.45653 0 591300 -235.45653 -235.45653 -0.16012645 -0.07930916 -0.10234405 -0.29872615 -235.45653 0 591400 -235.45653 -235.45653 0.28334451 0.080887484 0.71834613 0.050799918 -235.45653 0 591500 -235.45653 -235.45653 0.025702054 0.016702773 0.038422147 0.021981241 -235.45653 0 591600 -235.45653 -235.45653 -0.00047275214 0.0026783644 -0.0026873841 -0.0014092368 -235.45653 0 591700 -235.45653 -235.45653 -0.001073251 0.0011839821 -0.0012766923 -0.0031270428 -235.45653 0 591800 -235.45653 -235.45653 0.00011080589 0.00010990451 5.0038049e-05 0.00017247512 -235.45653 0 591900 -235.45653 -235.45653 4.9431539e-10 -7.0454005e-09 -1.0484873e-08 1.901322e-08 -235.45653 0 592000 -235.45653 -235.45653 -4.3686784e-11 -1.6455837e-09 4.9105221e-10 1.0234711e-09 -235.45653 0 592014 -235.45653 -235.45653 -5.8848918e-09 -6.3232621e-09 -6.8073565e-09 -4.5240568e-09 -235.45653 0 Loop time of 20.5967 on 1 procs for 985 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 = -235.452785576 -235.45652926 -235.45652926 Force two-norm initial, final = 0.889437 2.30689e-11 Force max component initial, final = 0.815971 1.48402e-11 Final line search alpha, max atom move = 1 1.48402e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 87.77 Neigh | 0.84602 | 0.84602 | 0.84602 | 0.0 | 4.11 Comm | 0.43693 | 0.43693 | 0.43693 | 0.0 | 2.12 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0026965 | 0.0026965 | 0.0026965 | 0.0 | 0.01 Other | | 1.233 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592014 -235.54649 -235.54649 -93.208817 133.03235 -32.4489 -380.2099 -235.54649 0 592100 -235.55037 -235.55037 -0.53073746 0.56498205 0.93268516 -3.0898796 -235.55037 0 592200 -235.55043 -235.55043 0.097419969 -1.1352129 0.47291433 0.95455844 -235.55043 0 592300 -235.55043 -235.55043 -0.11622973 -0.046623353 0.22615072 -0.52821656 -235.55043 0 592400 -235.55043 -235.55043 0.29067957 -0.27981739 0.30745357 0.84440253 -235.55043 0 592500 -235.55043 -235.55043 0.017636471 -0.019568833 0.046264151 0.026214095 -235.55043 0 592600 -235.55043 -235.55043 -0.017521298 0.0031544981 -0.073436531 0.017718139 -235.55043 0 592700 -235.55043 -235.55043 -0.0026529241 -0.00081868449 -0.0039717339 -0.0031683538 -235.55043 0 592800 -235.55043 -235.55043 8.570074e-09 5.534842e-08 3.7629967e-08 -6.7268166e-08 -235.55043 0 592900 -235.55043 -235.55043 -2.6762035e-09 1.3930536e-09 -7.545574e-09 -1.8760902e-09 -235.55043 0 593000 -235.55043 -235.55043 -1.4997897e-08 -2.0505431e-08 -1.7354186e-08 -7.1340735e-09 -235.55043 0 593071 -235.55043 -235.55043 -2.2244865e-10 -4.1172579e-10 -1.0098424e-10 -1.546359e-10 -235.55043 0 Loop time of 21.3472 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.54649041 -235.550428041 -235.550428041 Force two-norm initial, final = 0.901856 1.74147e-12 Force max component initial, final = 0.828778 8.97012e-13 Final line search alpha, max atom move = 1 8.97012e-13 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 89.13 Neigh | 0.74716 | 0.74716 | 0.74716 | 0.0 | 3.50 Comm | 0.57235 | 0.57235 | 0.57235 | 0.0 | 2.68 Output | 0.016815 | 0.016815 | 0.016815 | 0.0 | 0.08 Modify | 0.0029814 | 0.0029814 | 0.0029814 | 0.0 | 0.01 Other | | 0.9817 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593071 -235.63674 -235.63674 -87.840872 123.77726 -28.862309 -358.43756 -235.63674 0 593100 -235.64006 -235.64006 6.7111338 5.9275725 6.8869735 7.3188556 -235.64006 0 593200 -235.64032 -235.64032 -0.82421402 0.20303557 -1.9237474 -0.7519302 -235.64032 0 593300 -235.64033 -235.64033 0.74035692 0.60446411 0.3049002 1.3117064 -235.64033 0 593400 -235.64033 -235.64033 -0.014199429 0.024730227 0.020293984 -0.087622499 -235.64033 0 593500 -235.64033 -235.64033 -0.0016141869 -0.001512245 -0.0018894652 -0.0014408506 -235.64033 0 593591 -235.64033 -235.64033 -7.3338163e-07 3.3067404e-05 -4.2738949e-05 7.4714002e-06 -235.64033 0 Loop time of 10.8233 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.636738101 -235.640328075 -235.640328075 Force two-norm initial, final = 0.849064 1.83525e-07 Force max component initial, final = 0.781104 9.31227e-08 Final line search alpha, max atom move = 1 9.31227e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3383 | 9.3383 | 9.3383 | 0.0 | 86.28 Neigh | 0.62103 | 0.62103 | 0.62103 | 0.0 | 5.74 Comm | 0.18033 | 0.18033 | 0.18033 | 0.0 | 1.67 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.17 Other | | 0.6654 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 593591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593591 -235.71572 -235.71572 -76.269858 102.23855 -22.119053 -308.92907 -235.71572 0 593600 -235.71757 -235.71757 -61.700739 31.488658 -161.48967 -55.101205 -235.71757 0 593700 -235.71842 -235.71842 2.7835727 -0.39243745 1.6739626 7.0691931 -235.71842 0 593800 -235.71844 -235.71844 0.16508746 0.34409172 -0.31562578 0.46679645 -235.71844 0 593900 -235.71844 -235.71844 0.44607682 0.96955801 0.51960241 -0.15092997 -235.71844 0 594000 -235.71844 -235.71844 0.57737774 0.4462647 0.58330136 0.70256717 -235.71844 0 594100 -235.71844 -235.71844 -0.039362181 -0.034327028 -0.045469825 -0.038289691 -235.71844 0 594200 -235.71844 -235.71844 0.022808195 0.0063660086 0.058710062 0.0033485157 -235.71844 0 594300 -235.71844 -235.71844 -0.00027532052 0.013266337 -0.018090967 0.0039986687 -235.71844 0 594400 -235.71844 -235.71844 -1.7317095e-06 -2.4286304e-05 -5.0563838e-05 6.9655014e-05 -235.71844 0 594500 -235.71844 -235.71844 -1.840489e-09 -2.1511863e-10 -4.1866921e-10 -4.8876791e-09 -235.71844 0 594552 -235.71844 -235.71844 -3.4123856e-08 -1.0825946e-08 -5.9360203e-08 -3.2185418e-08 -235.71844 0 Loop time of 19.5508 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.715719205 -235.71843764 -235.71843764 Force two-norm initial, final = 0.728538 1.51296e-10 Force max component initial, final = 0.673047 1.29309e-10 Final line search alpha, max atom move = 1 1.29309e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.402 | 17.402 | 17.402 | 0.0 | 89.01 Neigh | 0.71664 | 0.71664 | 0.71664 | 0.0 | 3.67 Comm | 0.41509 | 0.41509 | 0.41509 | 0.0 | 2.12 Output | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.00 Modify | 0.019212 | 0.019212 | 0.019212 | 0.0 | 0.10 Other | | 0.9973 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 594552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594552 -235.77517 -235.77517 -56.949579 70.519635 -11.658887 -229.70948 -235.77517 0 594600 -235.77662 -235.77662 6.6814072 -3.3352595 24.618872 -1.2393905 -235.77662 0 594700 -235.77669 -235.77669 0.81656595 1.4479406 0.74249112 0.25926609 -235.77669 0 594800 -235.7767 -235.7767 0.12772613 0.1437353 0.041155506 0.19828758 -235.7767 0 594900 -235.7767 -235.7767 0.031941275 0.32975418 0.12527594 -0.35920629 -235.7767 0 595000 -235.7767 -235.7767 0.0018230231 0.28288386 -0.20418294 -0.073231854 -235.7767 0 595100 -235.7767 -235.7767 0.026812155 0.060867612 -0.010848771 0.030417622 -235.7767 0 595200 -235.7767 -235.7767 -0.012801379 0.0016702235 -0.02745175 -0.012622612 -235.7767 0 595300 -235.7767 -235.7767 7.2296344e-05 -0.00016260141 -4.2411832e-06 0.00038373163 -235.7767 0 595400 -235.7767 -235.7767 8.3723205e-06 7.0683937e-06 8.0745032e-06 9.9740647e-06 -235.7767 0 595415 -235.7767 -235.7767 -5.4067182e-07 -1.2004352e-06 -1.5993618e-06 1.1777815e-06 -235.7767 0 Loop time of 17.55 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.775169582 -235.776699393 -235.776699393 Force two-norm initial, final = 0.537807 6.81798e-09 Force max component initial, final = 0.50035 3.48338e-09 Final line search alpha, max atom move = 1 3.48338e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.56 | 15.56 | 15.56 | 0.0 | 88.66 Neigh | 0.69318 | 0.69318 | 0.69318 | 0.0 | 3.95 Comm | 0.43553 | 0.43553 | 0.43553 | 0.0 | 2.48 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.018688 | 0.018688 | 0.018688 | 0.0 | 0.11 Other | | 0.8422 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 101 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 : 595415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595415 -235.80784 -235.80784 -31.121404 29.402778 1.930277 -124.69727 -235.80784 0 595500 -235.8083 -235.8083 3.8326083 5.2752655 4.1327499 2.0898095 -235.8083 0 595600 -235.80831 -235.80831 -0.31520142 -0.28015557 -0.738862 0.073413307 -235.80831 0 595700 -235.80831 -235.80831 -0.27294293 -0.59774752 0.22439903 -0.4454803 -235.80831 0 595800 -235.80831 -235.80831 0.047863257 0.033748146 -0.23806199 0.34790362 -235.80831 0 595900 -235.80831 -235.80831 0.0076890165 -0.036070837 0.096645196 -0.037507309 -235.80831 0 596000 -235.80831 -235.80831 -0.010401748 -0.014647795 -0.011527422 -0.0050300279 -235.80831 0 596100 -235.80831 -235.80831 -0.0010580378 0.00027901458 -0.00060394972 -0.0028491781 -235.80831 0 596200 -235.80831 -235.80831 0.0012078005 0.0012608884 0.0013899508 0.0009725622 -235.80831 0 596300 -235.80831 -235.80831 7.8818112e-06 1.1387776e-05 1.8883794e-05 -6.6261362e-06 -235.80831 0 596377 -235.80831 -235.80831 -1.5154104e-09 8.0852938e-09 -2.5623446e-08 1.2991921e-08 -235.80831 0 Loop time of 19.4544 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.807837085 -235.808311393 -235.808311393 Force two-norm initial, final = 0.2872 5.24011e-10 Force max component initial, final = 0.271572 9.95987e-11 Final line search alpha, max atom move = 1 9.95987e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.505 | 17.505 | 17.505 | 0.0 | 89.98 Neigh | 0.48046 | 0.48046 | 0.48046 | 0.0 | 2.47 Comm | 0.47781 | 0.47781 | 0.47781 | 0.0 | 2.46 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.051912 | 0.051912 | 0.051912 | 0.0 | 0.27 Other | | 0.939 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 596377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596377 -235.8095 -235.8095 -1.2122113 -16.734625 17.388459 -4.2904674 -235.8095 0 596400 -235.80953 -235.80953 -0.47066886 -0.22586268 -0.2754434 -0.9107005 -235.80953 0 596500 -235.80953 -235.80953 0.2969395 0.096601668 0.51142956 0.28278726 -235.80953 0 596600 -235.80953 -235.80953 0.30500387 0.40880252 0.57739144 -0.071182335 -235.80953 0 596700 -235.80953 -235.80953 0.35808018 0.51626042 0.71698837 -0.15900826 -235.80953 0 596800 -235.80953 -235.80953 -0.22492951 -0.43377723 -0.070064451 -0.17094686 -235.80953 0 596900 -235.80953 -235.80953 0.046467915 -0.5123288 0.13749624 0.51423631 -235.80953 0 597000 -235.80953 -235.80953 0.021716024 0.007370876 0.047636691 0.010140505 -235.80953 0 597100 -235.80953 -235.80953 -0.0005369364 1.3968407e-05 -0.00035588294 -0.0012688947 -235.80953 0 597200 -235.80953 -235.80953 6.4682372e-06 0.00018602086 -0.00013503405 -3.1582097e-05 -235.80953 0 597300 -235.80953 -235.80953 5.6356044e-07 2.1760317e-05 -2.0938239e-05 8.6860356e-07 -235.80953 0 597400 -235.80953 -235.80953 -2.7275898e-09 1.604797e-08 3.7409221e-08 -6.163996e-08 -235.80953 0 597500 -235.80953 -235.80953 8.962879e-09 5.3005339e-09 9.7769503e-09 1.1811153e-08 -235.80953 0 597546 -235.80953 -235.80953 -5.4138065e-09 -9.8918784e-09 -2.6873169e-09 -3.6622241e-09 -235.80953 0 Loop time of 22.8729 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.809498365 -235.809534451 -235.809534451 Force two-norm initial, final = 0.0565469 2.54564e-11 Force max component initial, final = 0.0378664 2.15419e-11 Final line search alpha, max atom move = 1 2.15419e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.027 | 21.027 | 21.027 | 0.0 | 91.93 Neigh | 0.16957 | 0.16957 | 0.16957 | 0.0 | 0.74 Comm | 0.44229 | 0.44229 | 0.44229 | 0.0 | 1.93 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.00 Modify | 0.0030317 | 0.0030317 | 0.0030317 | 0.0 | 0.01 Other | | 1.23 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 597546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597546 -235.78038 -235.78038 29.210715 -62.524779 32.428253 117.72867 -235.78038 0 597600 -235.78078 -235.78078 5.3612719 7.4443114 5.1171101 3.5223943 -235.78078 0 597700 -235.7808 -235.7808 -0.0022080085 0.64090652 -0.1753024 -0.47222815 -235.7808 0 597800 -235.7808 -235.7808 0.10865011 -0.074966422 -0.27569251 0.67660925 -235.7808 0 597900 -235.7808 -235.7808 0.52844813 0.33452087 0.79869359 0.45212992 -235.7808 0 598000 -235.7808 -235.7808 -0.010560055 -0.13370592 -0.054887085 0.15691284 -235.7808 0 598100 -235.7808 -235.7808 0.033921604 0.056032078 0.028575608 0.017157126 -235.7808 0 598200 -235.7808 -235.7808 -0.0096339799 -0.0069698289 0.00010631423 -0.022038425 -235.7808 0 598300 -235.7808 -235.7808 8.35859e-06 1.9510904e-05 -3.5789542e-05 4.1354408e-05 -235.7808 0 598400 -235.7808 -235.7808 3.7428195e-08 1.9529041e-07 1.2625926e-06 -1.3455985e-06 -235.7808 0 598475 -235.7808 -235.7808 -3.7636638e-09 -2.2318593e-08 2.1357723e-09 8.8918294e-09 -235.7808 0 Loop time of 18.4078 on 1 procs for 929 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.780377814 -235.780797973 -235.780797973 Force two-norm initial, final = 0.30557 5.31043e-11 Force max component initial, final = 0.256374 4.86125e-11 Final line search alpha, max atom move = 1 4.86125e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.819 | 16.819 | 16.819 | 0.0 | 91.37 Neigh | 0.29891 | 0.29891 | 0.29891 | 0.0 | 1.62 Comm | 0.27117 | 0.27117 | 0.27117 | 0.0 | 1.47 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.018632 | 0.018632 | 0.018632 | 0.0 | 0.10 Other | | 0.9995 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 598475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598475 -235.72519 -235.72519 55.12985 -102.51735 44.166426 223.74047 -235.72519 0 598500 -235.72645 -235.72645 -1.8320512 -0.47057449 -2.2079611 -2.8176181 -235.72645 0 598600 -235.72659 -235.72659 -0.055249958 1.3277449 -0.42373115 -1.0697636 -235.72659 0 598700 -235.72659 -235.72659 0.19061914 0.16126673 0.37676221 0.033828471 -235.72659 0 598800 -235.72659 -235.72659 0.0086751432 -0.015755947 0.0012466994 0.040534677 -235.72659 0 598900 -235.72659 -235.72659 -0.00089682844 -0.0018624296 -0.00030767256 -0.00052038316 -235.72659 0 598979 -235.72659 -235.72659 0.00012519787 0.00046116424 0.00038110452 -0.00046667516 -235.72659 0 Loop time of 10.3399 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.725194847 -235.726590063 -235.726590063 Force two-norm initial, final = 0.55731 1.69945e-06 Force max component initial, final = 0.487269 1.01624e-06 Final line search alpha, max atom move = 1 1.01624e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.199 | 9.199 | 9.199 | 0.0 | 88.97 Neigh | 0.37344 | 0.37344 | 0.37344 | 0.0 | 3.61 Comm | 0.21335 | 0.21335 | 0.21335 | 0.0 | 2.06 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.01 Other | | 0.5524 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 598979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598979 -235.6516 -235.6516 75.226608 -131.99932 52.792672 304.88647 -235.6516 0 599000 -235.65376 -235.65376 17.638932 27.645818 12.263359 13.007617 -235.65376 0 599100 -235.65407 -235.65407 1.6811532 1.3172891 1.607442 2.1187284 -235.65407 0 599200 -235.65408 -235.65408 -0.37099377 -0.65190072 -1.1152415 0.65416088 -235.65408 0 599300 -235.65408 -235.65408 0.14834588 0.13411598 0.46563034 -0.15470869 -235.65408 0 599400 -235.65408 -235.65408 0.18918511 0.18099846 0.045384551 0.34117231 -235.65408 0 599500 -235.65408 -235.65408 0.16251302 0.091149007 0.095821458 0.3005686 -235.65408 0 599600 -235.65408 -235.65408 -0.098990783 -0.05706344 -0.17116335 -0.068745558 -235.65408 0 599700 -235.65408 -235.65408 -0.048297494 -0.10142388 -0.0561224 0.012653798 -235.65408 0 599800 -235.65408 -235.65408 -0.0026505539 -0.0078992736 -0.00058347496 0.0005310867 -235.65408 0 599900 -235.65408 -235.65408 -0.0058410032 -0.0057070544 -0.0066955832 -0.0051203719 -235.65408 0 600000 -235.65408 -235.65408 -0.00017309321 -3.1638016e-05 -9.3636437e-05 -0.00039400519 -235.65408 0 600100 -235.65408 -235.65408 3.8406828e-06 3.7832629e-06 1.2022763e-05 -4.2839771e-06 -235.65408 0 600200 -235.65408 -235.65408 9.1008311e-10 3.8039962e-09 -3.6477544e-09 2.5740075e-09 -235.65408 0 600226 -235.65408 -235.65408 -7.007471e-10 -8.788652e-10 -6.5646672e-10 -5.6690938e-10 -235.65408 0 Loop time of 24.9778 on 1 procs for 1247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.651598968 -235.654077526 -235.654077526 Force two-norm initial, final = 0.74989 4.92909e-12 Force max component initial, final = 0.664085 1.91515e-12 Final line search alpha, max atom move = 1 1.91515e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.301 | 22.301 | 22.301 | 0.0 | 89.28 Neigh | 0.80063 | 0.80063 | 0.80063 | 0.0 | 3.21 Comm | 0.55022 | 0.55022 | 0.55022 | 0.0 | 2.20 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.0032609 | 0.0032609 | 0.0032609 | 0.0 | 0.01 Other | | 1.322 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 600226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600226 -235.56811 -235.56811 86.564428 -149.03745 56.147192 352.58355 -235.56811 0 600300 -235.57123 -235.57123 1.8778175 1.0771593 2.9971605 1.5591327 -235.57123 0 600400 -235.57133 -235.57133 0.5337473 0.2852437 0.64825627 0.66774193 -235.57133 0 600500 -235.57133 -235.57133 0.002690792 0.25867335 0.38826624 -0.63886722 -235.57133 0 600600 -235.57133 -235.57133 0.51497904 -0.11754413 0.85838068 0.80410056 -235.57133 0 600700 -235.57133 -235.57133 0.21194064 0.077521305 0.31511625 0.24318436 -235.57133 0 600800 -235.57133 -235.57133 0.021878866 -0.0082967829 0.080997146 -0.0070637667 -235.57133 0 600900 -235.57133 -235.57133 0.024402651 0.035676994 -0.028993077 0.066524034 -235.57133 0 601000 -235.57133 -235.57133 0.028407308 0.00084340687 0.084797035 -0.00041851815 -235.57133 0 601100 -235.57133 -235.57133 1.3822682e-06 7.6214219e-06 -3.1360013e-06 -3.3861602e-07 -235.57133 0 601200 -235.57133 -235.57133 -2.6797956e-09 6.5613833e-08 5.9328744e-08 -1.3298196e-07 -235.57133 0 601300 -235.57133 -235.57133 -2.7963554e-09 -8.97959e-09 -3.2269476e-09 3.8174714e-09 -235.57133 0 601329 -235.57133 -235.57133 8.1057683e-10 2.8431699e-10 1.196973e-09 9.5044047e-10 -235.57133 0 Loop time of 21.9799 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.568109475 -235.571329098 -235.571329098 Force two-norm initial, final = 0.862521 4.17881e-12 Force max component initial, final = 0.768127 2.60795e-12 Final line search alpha, max atom move = 1 2.60795e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 89.86 Neigh | 0.55825 | 0.55825 | 0.55825 | 0.0 | 2.54 Comm | 0.49618 | 0.49618 | 0.49618 | 0.0 | 2.26 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0027719 | 0.0027719 | 0.0027719 | 0.0 | 0.01 Other | | 1.172 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 85 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 : 601329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601329 -235.48248 -235.48248 90.668859 -152.97265 55.49882 369.48041 -235.48248 0 601400 -235.48586 -235.48586 -1.2182161 11.985291 6.4358689 -22.075808 -235.48586 0 601500 -235.48592 -235.48592 0.055364324 -1.0359128 0.084493668 1.1175121 -235.48592 0 601600 -235.48592 -235.48592 0.085709765 -0.10980668 0.36101653 0.0059194365 -235.48592 0 601700 -235.48592 -235.48592 0.37107118 0.23146943 0.87107441 0.010669705 -235.48592 0 601800 -235.48592 -235.48592 -0.057035916 -0.013792869 -0.10709607 -0.050218807 -235.48592 0 601900 -235.48592 -235.48592 0.014839446 0.042472547 -0.030770495 0.032816285 -235.48592 0 602000 -235.48592 -235.48592 -0.080931107 -0.043645649 -0.12689308 -0.072254593 -235.48592 0 602100 -235.48592 -235.48592 0.00016703681 -0.0026815446 0.0028338681 0.00034878691 -235.48592 0 602200 -235.48592 -235.48592 0.0001354738 0.00053579253 -0.00016500069 3.5629562e-05 -235.48592 0 602300 -235.48592 -235.48592 3.9967125e-09 2.4215884e-06 1.5363115e-06 -3.9459097e-06 -235.48592 0 602400 -235.48592 -235.48592 -6.8173062e-09 1.8762739e-07 -1.9200754e-07 -1.6071769e-08 -235.48592 0 602500 -235.48592 -235.48592 1.7495796e-09 2.2392758e-08 -6.4577693e-08 4.7433674e-08 -235.48592 0 602600 -235.48592 -235.48592 9.8925926e-10 4.6523218e-09 8.5624911e-09 -1.0247035e-08 -235.48592 0 602700 -235.48592 -235.48592 -2.1255264e-09 -6.3409101e-09 2.8319726e-11 -6.3988792e-11 -235.48592 0 602721 -235.48592 -235.48592 -9.3992377e-11 1.698551e-10 -6.3930359e-10 1.8747136e-10 -235.48592 0 Loop time of 27.928 on 1 procs for 1392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.48247664 -235.485918801 -235.485918801 Force two-norm initial, final = 0.900032 2.28941e-12 Force max component initial, final = 0.805123 1.39326e-12 Final line search alpha, max atom move = 1 1.39326e-12 Iterations, force evaluations = 1392 2784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.099 | 25.099 | 25.099 | 0.0 | 89.87 Neigh | 0.77863 | 0.77863 | 0.77863 | 0.0 | 2.79 Comm | 0.7147 | 0.7147 | 0.7147 | 0.0 | 2.56 Output | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.00 Modify | 0.020494 | 0.020494 | 0.020494 | 0.0 | 0.07 Other | | 1.315 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 101 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 : 602721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602721 -235.40095 -235.40095 87.188061 -146.20098 51.410165 356.355 -235.40095 0 602800 -235.40405 -235.40405 -0.31055633 -4.0511375 4.1570455 -1.037577 -235.40405 0 602900 -235.4041 -235.4041 0.08484881 0.60495554 0.54620585 -0.89661496 -235.4041 0 603000 -235.40411 -235.40411 0.33109486 0.63259766 -0.47586907 0.836556 -235.40411 0 603100 -235.40411 -235.40411 -0.011926093 0.0085653462 0.0076068055 -0.051950432 -235.40411 0 603200 -235.40411 -235.40411 -0.0058192814 0.00082432852 0.0085127985 -0.026794971 -235.40411 0 603278 -235.40411 -235.40411 -0.0021749733 -0.002092633 0.0028913608 -0.0073236477 -235.40411 0 Loop time of 11.6175 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40094757 -235.404107645 -235.404107645 Force two-norm initial, final = 0.866415 3.30646e-05 Force max component initial, final = 0.776715 1.5961e-05 Final line search alpha, max atom move = 1 1.5961e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.037 | 10.037 | 10.037 | 0.0 | 86.40 Neigh | 0.72868 | 0.72868 | 0.72868 | 0.0 | 6.27 Comm | 0.25026 | 0.25026 | 0.25026 | 0.0 | 2.15 Output | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.14 Modify | 0.017979 | 0.017979 | 0.017979 | 0.0 | 0.15 Other | | 0.567 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 603278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603278 -235.32812 -235.32812 78.915405 -130.99904 45.066151 322.67911 -235.32812 0 603300 -235.33035 -235.33035 4.3447041 10.202232 7.8064809 -4.9746009 -235.33035 0 603400 -235.33066 -235.33066 -22.229081 -24.258505 -19.094805 -23.333933 -235.33066 0 603500 -235.33067 -235.33067 0.41174825 -0.3505431 -0.68780861 2.2735965 -235.33067 0 603600 -235.33067 -235.33067 0.18721426 0.38590887 0.65679262 -0.4810587 -235.33067 0 603700 -235.33068 -235.33068 0.24185663 0.40557484 -0.018652047 0.33864711 -235.33068 0 603800 -235.33068 -235.33068 -0.078134092 0.10362654 -0.029214039 -0.30881478 -235.33068 0 603900 -235.33068 -235.33068 -0.071390693 0.031315052 -0.071739421 -0.17374771 -235.33068 0 604000 -235.33068 -235.33068 -0.054429294 -0.092800041 -0.047392238 -0.023095604 -235.33068 0 604100 -235.33068 -235.33068 0.00082582769 0.10119025 -0.045735894 -0.05297687 -235.33068 0 604200 -235.33068 -235.33068 0.00035639295 -0.0033160364 0.0010302632 0.0033549521 -235.33068 0 Loop time of 18.7776 on 1 procs for 922 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328123555 -235.330675665 -235.330675665 Force two-norm initial, final = 0.782931 1.85743e-05 Force max component initial, final = 0.703487 7.31365e-06 Final line search alpha, max atom move = 1 7.31365e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.503 | 16.503 | 16.503 | 0.0 | 87.89 Neigh | 0.79367 | 0.79367 | 0.79367 | 0.0 | 4.23 Comm | 0.42982 | 0.42982 | 0.42982 | 0.0 | 2.29 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.01 Other | | 1.048 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 112 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 : 604200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604200 -235.26723 -235.26723 65.770645 -110.53691 36.414553 271.43429 -235.26723 0 604300 -235.26902 -235.26902 1.297658 1.1748399 -5.662797 8.3809312 -235.26902 0 604400 -235.26903 -235.26903 0.53473927 0.46258918 0.69292317 0.44870544 -235.26903 0 604500 -235.26903 -235.26903 -0.1655075 0.17213541 -0.34485134 -0.32380656 -235.26903 0 604600 -235.26903 -235.26903 -0.26016478 -0.41472591 -0.039365808 -0.32640263 -235.26903 0 604700 -235.26903 -235.26903 -0.099087882 -0.083123924 -0.099685899 -0.11445382 -235.26903 0 604800 -235.26903 -235.26903 0.0034451178 0.010256102 0.020517698 -0.020438447 -235.26903 0 604900 -235.26903 -235.26903 -0.0011456616 0.10118071 -0.0051560183 -0.099461676 -235.26903 0 605000 -235.26903 -235.26903 -0.016732452 -0.022816956 -0.0054635691 -0.021916831 -235.26903 0 605033 -235.26903 -235.26903 0.0041632395 0.024248352 -0.0014701146 -0.010288519 -235.26903 0 Loop time of 16.7923 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.267229071 -235.269027082 -235.269027082 Force two-norm initial, final = 0.658509 7.12805e-05 Force max component initial, final = 0.591901 5.28947e-05 Final line search alpha, max atom move = 1 5.28947e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.951 | 14.951 | 14.951 | 0.0 | 89.04 Neigh | 0.53289 | 0.53289 | 0.53289 | 0.0 | 3.17 Comm | 0.40325 | 0.40325 | 0.40325 | 0.0 | 2.40 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0024216 | 0.0024216 | 0.0024216 | 0.0 | 0.01 Other | | 0.9018 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 605033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605033 -235.22041 -235.22041 50.93642 -85.442329 28.150029 210.10156 -235.22041 0 605100 -235.22143 -235.22143 -5.7753302 -3.6896835 -1.6151994 -12.021108 -235.22143 0 605200 -235.22148 -235.22148 0.45932031 2.0149221 0.88720899 -1.5241701 -235.22148 0 605300 -235.22148 -235.22148 0.53649006 1.8409857 0.6822925 -0.91380805 -235.22148 0 605400 -235.22148 -235.22148 0.76057693 0.88682004 0.98019926 0.41471149 -235.22148 0 605500 -235.22148 -235.22148 -0.10935918 0.14928456 -0.43313657 -0.044225546 -235.22148 0 605600 -235.22148 -235.22148 0.0062698705 0.0023994529 0.013774006 0.0026361528 -235.22148 0 605700 -235.22148 -235.22148 -0.0016169846 -0.0023160559 -0.0050753064 0.0025404086 -235.22148 0 605800 -235.22148 -235.22148 -0.0044467858 -0.015046306 -0.0080529409 0.0097588896 -235.22148 0 605900 -235.22148 -235.22148 0.0011913474 0.0010365559 0.0016066623 0.00093082411 -235.22148 0 606000 -235.22148 -235.22148 2.9383828e-06 1.9669992e-05 2.5559951e-05 -3.6414795e-05 -235.22148 0 606100 -235.22148 -235.22148 -2.4116421e-05 1.1773079e-05 -6.0915088e-05 -2.3207254e-05 -235.22148 0 606160 -235.22148 -235.22148 -6.0259654e-08 -1.295924e-06 -5.712158e-07 1.6863608e-06 -235.22148 0 Loop time of 22.9109 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22040835 -235.221483735 -235.221483735 Force two-norm initial, final = 0.509598 4.82025e-09 Force max component initial, final = 0.458245 3.67788e-09 Final line search alpha, max atom move = 1 3.67788e-09 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.212 | 20.212 | 20.212 | 0.0 | 88.22 Neigh | 1.014 | 1.014 | 1.014 | 0.0 | 4.43 Comm | 0.41672 | 0.41672 | 0.41672 | 0.0 | 1.82 Output | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.00 Modify | 0.0032341 | 0.0032341 | 0.0032341 | 0.0 | 0.01 Other | | 1.264 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 139 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 : 606160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606160 -235.18903 -235.18903 33.776096 -57.876383 18.815408 140.38926 -235.18903 0 606200 -235.1895 -235.1895 -2.9485125 2.4800456 -3.9947186 -7.3308645 -235.1895 0 606300 -235.18951 -235.18951 -0.93757605 2.4261136 -2.4038502 -2.8349915 -235.18951 0 606400 -235.18952 -235.18952 1.098009 3.0480349 -0.24987731 0.49586934 -235.18952 0 606500 -235.18952 -235.18952 1.0334412 1.3742932 0.39988777 1.3261426 -235.18952 0 606600 -235.18952 -235.18952 -0.0074300384 -0.010886732 -0.028896808 0.017493424 -235.18952 0 606700 -235.18952 -235.18952 0.014991342 0.018712301 0.011529049 0.014732674 -235.18952 0 606800 -235.18952 -235.18952 0.0011241351 -0.0030685801 0.0021286708 0.0043123145 -235.18952 0 606900 -235.18952 -235.18952 0.0033190221 0.0027590206 0.0035537734 0.0036442724 -235.18952 0 607000 -235.18952 -235.18952 1.4881033e-05 5.4150666e-05 -0.00043299164 0.00042348408 -235.18952 0 607022 -235.18952 -235.18952 7.7425772e-05 -0.00013248414 9.3505568e-05 0.00027125589 -235.18952 0 Loop time of 17.2759 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189029608 -235.18951985 -235.18951985 Force two-norm initial, final = 0.341295 1.30223e-06 Force max component initial, final = 0.306245 5.91698e-07 Final line search alpha, max atom move = 1 5.91698e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 89.40 Neigh | 0.51588 | 0.51588 | 0.51588 | 0.0 | 2.99 Comm | 0.46177 | 0.46177 | 0.46177 | 0.0 | 2.67 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.018694 | 0.018694 | 0.018694 | 0.0 | 0.11 Other | | 0.8343 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 607022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607022 -235.17387 -235.17387 16.434115 -28.182943 8.6345689 68.850718 -235.17387 0 607100 -235.17399 -235.17399 -0.76189202 -0.85735472 -1.3290633 -0.099258007 -235.17399 0 607200 -235.17399 -235.17399 0.70943322 1.1763669 0.61587875 0.33605395 -235.17399 0 607300 -235.17399 -235.17399 0.046461309 -0.46535648 0.18471623 0.42002417 -235.17399 0 607400 -235.17399 -235.17399 0.036350595 0.11542436 0.21506709 -0.22143967 -235.17399 0 607500 -235.17399 -235.17399 -0.068512896 -0.040560946 -0.00088455067 -0.16409319 -235.17399 0 607600 -235.17399 -235.17399 -0.02566146 0.0026875391 -0.091589949 0.01191803 -235.17399 0 607700 -235.17399 -235.17399 -0.027704931 -0.02446544 -0.031255594 -0.027393759 -235.17399 0 607800 -235.17399 -235.17399 0.00071508356 0.0078142755 -0.011372188 0.0057031632 -235.17399 0 607900 -235.17399 -235.17399 -0.0011691836 -0.00026661713 -0.002643689 -0.00059724487 -235.17399 0 608000 -235.17399 -235.17399 -4.213263e-05 -8.6519243e-05 6.3490554e-05 -0.0001033692 -235.17399 0 608100 -235.17399 -235.17399 2.6771629e-07 -3.6735522e-06 -1.1230732e-06 5.5997743e-06 -235.17399 0 608181 -235.17399 -235.17399 6.5011715e-08 2.3064878e-08 8.871425e-08 8.3256017e-08 -235.17399 0 Loop time of 22.6373 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.173867242 -235.173990868 -235.173990868 Force two-norm initial, final = 0.167229 2.71867e-10 Force max component initial, final = 0.150206 1.93548e-10 Final line search alpha, max atom move = 1 1.93548e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.87 | 20.87 | 20.87 | 0.0 | 92.19 Neigh | 0.18413 | 0.18413 | 0.18413 | 0.0 | 0.81 Comm | 0.42223 | 0.42223 | 0.42223 | 0.0 | 1.87 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.0031884 | 0.0031884 | 0.0031884 | 0.0 | 0.01 Other | | 1.157 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 608181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608181 -235.17528 -235.17528 -1.5281347 2.1987706 -1.0060959 -5.7770787 -235.17528 0 608200 -235.17529 -235.17529 0.76719656 -0.79619624 4.070717 -0.97293106 -235.17529 0 608300 -235.17529 -235.17529 0.067573033 0.61084658 -0.60836927 0.20024179 -235.17529 0 608400 -235.17529 -235.17529 0.049036336 0.19764417 0.65091304 -0.7014482 -235.17529 0 608500 -235.17529 -235.17529 0.14265895 -0.3245493 0.41006071 0.34246545 -235.17529 0 608600 -235.17529 -235.17529 0.017227778 0.089175551 -0.10013745 0.062645236 -235.17529 0 608684 -235.17529 -235.17529 -0.0082026601 -0.013142405 -0.0017766652 -0.0096889102 -235.17529 0 Loop time of 9.79976 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.175282954 -235.17529417 -235.17529417 Force two-norm initial, final = 0.0173396 3.74693e-05 Force max component initial, final = 0.012604 2.8673e-05 Final line search alpha, max atom move = 1 2.8673e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9678 | 8.9678 | 8.9678 | 0.0 | 91.51 Neigh | 0.029655 | 0.029655 | 0.029655 | 0.0 | 0.30 Comm | 0.21946 | 0.21946 | 0.21946 | 0.0 | 2.24 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.01 Other | | 0.5812 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608684 -235.19323 -235.19323 -19.002668 31.716234 -10.060394 -78.663845 -235.19323 0 608700 -235.19337 -235.19337 9.3981795 7.0735726 9.0337023 12.087263 -235.19337 0 608800 -235.19339 -235.19339 0.3277804 2.0918147 0.48801556 -1.596489 -235.19339 0 608900 -235.19339 -235.19339 1.098177 1.0062495 1.1611002 1.1271814 -235.19339 0 609000 -235.19339 -235.19339 0.015949222 -0.3395975 -0.013114429 0.40055959 -235.19339 0 609100 -235.19339 -235.19339 0.10884591 -0.046262804 0.4170028 -0.044202257 -235.19339 0 609200 -235.19339 -235.19339 -0.013277347 -0.11724866 0.046056827 0.031359796 -235.19339 0 609300 -235.19339 -235.19339 -0.027341206 0.047024417 -0.054111564 -0.074936472 -235.19339 0 609400 -235.19339 -235.19339 0.0046235518 0.020215614 0.013614056 -0.019959014 -235.19339 0 609500 -235.19339 -235.19339 0.016574659 0.025354986 0.015139941 0.0092290499 -235.19339 0 609521 -235.19339 -235.19339 0.0087848321 -0.0056326492 -0.0063996034 0.038386749 -235.19339 0 Loop time of 16.5768 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193230689 -235.193393189 -235.193393189 Force two-norm initial, final = 0.190641 0.000100989 Force max component initial, final = 0.171623 8.37507e-05 Final line search alpha, max atom move = 1 8.37507e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.934 | 14.934 | 14.934 | 0.0 | 90.09 Neigh | 0.33018 | 0.33018 | 0.33018 | 0.0 | 1.99 Comm | 0.37198 | 0.37198 | 0.37198 | 0.0 | 2.24 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.034837 | 0.034837 | 0.034837 | 0.0 | 0.21 Other | | 0.9057 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 609521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609521 -235.22727 -235.22727 -36.433048 59.293846 -19.862279 -148.73071 -235.22727 0 609600 -235.22782 -235.22782 -2.3676492 5.0007354 3.7945701 -15.898253 -235.22782 0 609700 -235.22782 -235.22782 2.7991207 4.355256 3.9118763 0.13022985 -235.22782 0 609800 -235.22783 -235.22783 -0.061854154 -0.42357664 0.00017030337 0.23784388 -235.22783 0 609900 -235.22783 -235.22783 -0.016786053 -0.026668735 -0.033322489 0.0096330652 -235.22783 0 610000 -235.22783 -235.22783 0.025242962 0.029440846 0.037218211 0.0090698292 -235.22783 0 610100 -235.22783 -235.22783 0.036436374 0.039105024 0.03560329 0.034600807 -235.22783 0 610200 -235.22783 -235.22783 -0.0020339616 -0.011746077 -0.015441604 0.021085796 -235.22783 0 610300 -235.22783 -235.22783 -0.0069432988 -0.034954509 -0.018514392 0.032639004 -235.22783 0 610400 -235.22783 -235.22783 0.012304463 0.013834398 0.01148885 0.011590141 -235.22783 0 610500 -235.22783 -235.22783 -0.0013244701 1.7180799e-05 -0.0042870388 0.00029644776 -235.22783 0 610600 -235.22783 -235.22783 -0.0037876131 -0.0038554135 -0.0034589094 -0.0040485164 -235.22783 0 610700 -235.22783 -235.22783 -1.8859999e-08 -1.3025735e-08 -2.8059254e-08 -1.5495009e-08 -235.22783 0 610800 -235.22783 -235.22783 -9.9155837e-10 -6.9444248e-09 2.1603593e-09 1.8093904e-09 -235.22783 0 610893 -235.22783 -235.22783 1.2359536e-09 1.5009197e-09 5.0868718e-09 -2.8799307e-09 -235.22783 0 Loop time of 26.8632 on 1 procs for 1372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.227266914 -235.227825269 -235.227825269 Force two-norm initial, final = 0.359729 1.5598e-11 Force max component initial, final = 0.32447 1.10967e-11 Final line search alpha, max atom move = 1 1.10967e-11 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.472 | 24.472 | 24.472 | 0.0 | 91.10 Neigh | 0.28292 | 0.28292 | 0.28292 | 0.0 | 1.05 Comm | 0.6036 | 0.6036 | 0.6036 | 0.0 | 2.25 Output | 0.016921 | 0.016921 | 0.016921 | 0.0 | 0.06 Modify | 0.0040636 | 0.0040636 | 0.0040636 | 0.0 | 0.02 Other | | 1.483 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610893 -235.27651 -235.27651 -52.015941 84.821841 -28.684808 -212.18485 -235.27651 0 610900 -235.27728 -235.27728 13.309452 13.036145 9.7217181 17.170493 -235.27728 0 611000 -235.27765 -235.27765 1.6754361 7.5440392 2.9575554 -5.4752862 -235.27765 0 611100 -235.27765 -235.27765 -0.22324186 -0.69383628 -0.24024488 0.26435558 -235.27765 0 611200 -235.27766 -235.27766 -0.061728939 -0.15274446 -0.44067934 0.40823699 -235.27766 0 611300 -235.27766 -235.27766 0.009369272 0.061227788 -0.023488349 -0.0096316228 -235.27766 0 611400 -235.27766 -235.27766 0.0062168088 0.0035238291 0.0059354391 0.0091911581 -235.27766 0 611491 -235.27766 -235.27766 8.4414886e-05 -0.00013295362 0.00015065447 0.0002355438 -235.27766 0 Loop time of 12.1636 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 = -235.276508217 -235.27765544 -235.27765544 Force two-norm initial, final = 0.513443 1.14049e-06 Force max component initial, final = 0.462848 5.13828e-07 Final line search alpha, max atom move = 1 5.13828e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.615 | 10.615 | 10.615 | 0.0 | 87.27 Neigh | 0.53356 | 0.53356 | 0.53356 | 0.0 | 4.39 Comm | 0.20177 | 0.20177 | 0.20177 | 0.0 | 1.66 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.15 Other | | 0.7949 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611491 -235.33945 -235.33945 -65.049913 108.18997 -36.337992 -267.00172 -235.33945 0 611500 -235.34077 -235.34077 -62.589689 -104.76958 68.901296 -151.90079 -235.34077 0 611600 -235.34129 -235.34129 -0.20760819 0.10648451 -0.16090535 -0.56840373 -235.34129 0 611700 -235.3413 -235.3413 0.10801027 -0.54969159 0.17264115 0.70108124 -235.3413 0 611800 -235.3413 -235.3413 -0.29089398 -0.42821817 -0.07371633 -0.37074743 -235.3413 0 611900 -235.3413 -235.3413 0.0011610801 0.01840506 0.012393201 -0.027315021 -235.3413 0 611983 -235.3413 -235.3413 0.0020461942 0.001392194 0.0024529244 0.0022934642 -235.3413 0 Loop time of 10.0358 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339451014 -235.341298393 -235.341298393 Force two-norm initial, final = 0.647316 8.69573e-06 Force max component initial, final = 0.582329 5.34916e-06 Final line search alpha, max atom move = 1 5.34916e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7366 | 8.7366 | 8.7366 | 0.0 | 87.05 Neigh | 0.42412 | 0.42412 | 0.42412 | 0.0 | 4.23 Comm | 0.32274 | 0.32274 | 0.32274 | 0.0 | 3.22 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.01 Other | | 0.5506 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 611983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611983 -235.41375 -235.41375 -75.734723 126.23474 -43.244263 -310.19465 -235.41375 0 612000 -235.41592 -235.41592 -8.7892489 -4.0442972 -1.044608 -21.278842 -235.41592 0 612100 -235.41628 -235.41628 1.646206 0.75311966 2.9152861 1.2702122 -235.41628 0 612200 -235.41629 -235.41629 -0.40100383 -0.5298493 -0.35636587 -0.31679634 -235.41629 0 612300 -235.41629 -235.41629 0.13546916 -0.24379743 0.30129858 0.34890634 -235.41629 0 612400 -235.41629 -235.41629 -0.0054033046 -0.0042513281 0.00012365295 -0.012082239 -235.41629 0 612500 -235.41629 -235.41629 -0.00033959324 -0.00074929881 1.936312e-05 -0.00028884404 -235.41629 0 612600 -235.41629 -235.41629 -1.4627039e-06 -1.8810662e-06 -1.7595422e-06 -7.4750321e-07 -235.41629 0 612700 -235.41629 -235.41629 2.9169089e-09 7.2693216e-09 5.5445674e-09 -4.0631623e-09 -235.41629 0 612800 -235.41629 -235.41629 -7.8012442e-09 -3.9396214e-09 -4.5150255e-09 -1.4949086e-08 -235.41629 0 612822 -235.41629 -235.41629 -1.6909895e-10 2.361535e-10 3.8432639e-10 -1.1277767e-09 -235.41629 0 Loop time of 16.7437 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413745798 -235.416286053 -235.416286053 Force two-norm initial, final = 0.75277 3.75247e-12 Force max component initial, final = 0.676397 2.45941e-12 Final line search alpha, max atom move = 1 2.45941e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.01 | 15.01 | 15.01 | 0.0 | 89.64 Neigh | 0.54572 | 0.54572 | 0.54572 | 0.0 | 3.26 Comm | 0.38243 | 0.38243 | 0.38243 | 0.0 | 2.28 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.01 Other | | 0.8033 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 612822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612822 -235.49595 -235.49595 -82.482674 138.50925 -48.300407 -337.65687 -235.49595 0 612900 -235.49897 -235.49897 -3.9781886 12.807942 -30.718148 5.9756399 -235.49897 0 613000 -235.49901 -235.49901 0.19543419 0.10065446 0.25671917 0.22892895 -235.49901 0 613100 -235.49902 -235.49902 -0.048382864 0.50478789 -0.19386826 -0.45606822 -235.49902 0 613200 -235.49902 -235.49902 0.36108411 0.72596474 0.018309109 0.3389785 -235.49902 0 613300 -235.49902 -235.49902 -0.1040001 -0.16645015 -0.11352873 -0.032021422 -235.49902 0 613400 -235.49902 -235.49902 0.11354864 0.19539119 0.088660897 0.056593822 -235.49902 0 613500 -235.49902 -235.49902 -0.052911461 -0.016017751 -0.02721052 -0.11550611 -235.49902 0 613600 -235.49902 -235.49902 -0.091346518 -0.082860093 -0.093124489 -0.098054972 -235.49902 0 613700 -235.49902 -235.49902 -8.2785503e-05 0.00040755109 -2.7850714e-05 -0.00062805688 -235.49902 0 613800 -235.49902 -235.49902 -8.3948478e-07 4.8936703e-05 -3.1000198e-05 -2.0454959e-05 -235.49902 0 613900 -235.49902 -235.49902 -1.5376097e-07 -1.4515021e-07 -1.6248482e-07 -1.5364786e-07 -235.49902 0 614000 -235.49902 -235.49902 7.0504437e-09 1.0529226e-08 3.9092831e-09 6.7128222e-09 -235.49902 0 614060 -235.49902 -235.49902 1.9281152e-08 -2.5268595e-09 3.0182295e-08 3.018802e-08 -235.49902 0 Loop time of 24.6247 on 1 procs for 1238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.495946684 -235.499016533 -235.499016533 Force two-norm initial, final = 0.820664 9.94601e-11 Force max component initial, final = 0.736111 6.58189e-11 Final line search alpha, max atom move = 1 6.58189e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.112 | 22.112 | 22.112 | 0.0 | 89.80 Neigh | 0.65455 | 0.65455 | 0.65455 | 0.0 | 2.66 Comm | 0.45603 | 0.45603 | 0.45603 | 0.0 | 1.85 Output | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.00 Modify | 0.019893 | 0.019893 | 0.019893 | 0.0 | 0.08 Other | | 1.381 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 614060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614060 -235.58122 -235.58122 -84.737734 142.57747 -51.74658 -345.04409 -235.58122 0 614100 -235.58433 -235.58433 9.176921 -1.0916938 18.813862 9.808595 -235.58433 0 614200 -235.58449 -235.58449 0.87962551 -0.019267092 1.0616568 1.5964869 -235.58449 0 614300 -235.58449 -235.58449 0.042519169 -0.12771139 0.2140316 0.041237298 -235.58449 0 614400 -235.58449 -235.58449 0.092642492 -0.28758026 0.27728924 0.28821849 -235.58449 0 614500 -235.58449 -235.58449 0.0025085009 0.0062885777 -0.0074705833 0.0087075085 -235.58449 0 614503 -235.58449 -235.58449 -0.0007229596 -0.0059960157 -0.0025901229 0.0064172599 -235.58449 0 Loop time of 9.36176 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.581222271 -235.584493447 -235.584493447 Force two-norm initial, final = 0.840169 3.34962e-05 Force max component initial, final = 0.75203 1.39883e-05 Final line search alpha, max atom move = 1 1.39883e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8492 | 7.8492 | 7.8492 | 0.0 | 83.84 Neigh | 0.79749 | 0.79749 | 0.79749 | 0.0 | 8.52 Comm | 0.28621 | 0.28621 | 0.28621 | 0.0 | 3.06 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017534 | 0.017534 | 0.017534 | 0.0 | 0.19 Other | | 0.4111 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 107 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 : 614503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614503 -235.66322 -235.66322 -80.055839 137.51134 -51.858235 -325.82063 -235.66322 0 614600 -235.66616 -235.66616 5.1429989 7.6836394 14.016173 -6.270816 -235.66616 0 614700 -235.6662 -235.6662 -0.76098218 -0.41325503 0.4429325 -2.312624 -235.6662 0 614800 -235.6662 -235.6662 1.0766279 -0.34115504 2.669403 0.9016356 -235.6662 0 614900 -235.66621 -235.66621 -0.3336793 -0.44733091 -0.64121697 0.087509984 -235.66621 0 615000 -235.66621 -235.66621 -0.020440161 -0.034629744 0.015736499 -0.042427236 -235.66621 0 615100 -235.66621 -235.66621 -0.0086963108 -0.0022305699 -0.0042382094 -0.019620153 -235.66621 0 615109 -235.66621 -235.66621 0.0027941631 0.0029261286 0.0085806855 -0.0031243248 -235.66621 0 Loop time of 12.5208 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.663220123 -235.666205468 -235.666205468 Force two-norm initial, final = 0.796784 2.40852e-05 Force max component initial, final = 0.709957 1.86953e-05 Final line search alpha, max atom move = 1 1.86953e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.786 | 10.786 | 10.786 | 0.0 | 86.15 Neigh | 0.76801 | 0.76801 | 0.76801 | 0.0 | 6.13 Comm | 0.28703 | 0.28703 | 0.28703 | 0.0 | 2.29 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.14 Other | | 0.661 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615109 -235.73422 -235.73422 -68.580594 120.90649 -48.283807 -278.36446 -235.73422 0 615200 -235.73642 -235.73642 -0.71829129 0.65741773 -1.0387866 -1.773505 -235.73642 0 615300 -235.73644 -235.73644 0.28319993 -0.39484527 0.96416705 0.280278 -235.73644 0 615400 -235.73644 -235.73644 -0.18991226 -0.31086414 -0.18204954 -0.076823094 -235.73644 0 615500 -235.73644 -235.73644 0.0030996213 0.043577755 0.013365281 -0.047644173 -235.73644 0 615600 -235.73644 -235.73644 -0.00033694191 -0.00033479881 -0.0002670449 -0.00040898203 -235.73644 0 615700 -235.73644 -235.73644 -1.4441671e-05 -6.8947907e-05 8.5328259e-06 1.7090068e-05 -235.73644 0 615800 -235.73644 -235.73644 -4.1593431e-06 1.7162078e-05 -4.0673272e-06 -2.557278e-05 -235.73644 0 615900 -235.73644 -235.73644 -2.3976171e-08 -2.2758574e-08 -1.6108777e-08 -3.3061162e-08 -235.73644 0 615902 -235.73644 -235.73644 -1.3362304e-08 -3.005199e-08 -7.63455e-08 6.631058e-08 -235.73644 0 Loop time of 15.9594 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 = -235.734215622 -235.736439562 -235.736439562 Force two-norm initial, final = 0.68499 2.35232e-10 Force max component initial, final = 0.606414 1.66307e-10 Final line search alpha, max atom move = 1 1.66307e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.209 | 14.209 | 14.209 | 0.0 | 89.03 Neigh | 0.63221 | 0.63221 | 0.63221 | 0.0 | 3.96 Comm | 0.27028 | 0.27028 | 0.27028 | 0.0 | 1.69 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018585 | 0.018585 | 0.018585 | 0.0 | 0.12 Other | | 0.829 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 615902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615902 -235.78596 -235.78596 -49.508034 92.839949 -40.85254 -200.51151 -235.78596 0 616000 -235.78712 -235.78712 -1.0035921 -2.3693675 -0.96231154 0.32090263 -235.78712 0 616100 -235.78714 -235.78714 0.018875233 1.564337 -0.3632296 -1.1444817 -235.78714 0 616200 -235.78714 -235.78714 0.21750384 0.22154792 0.066498413 0.3644652 -235.78714 0 616300 -235.78714 -235.78714 -0.0037119719 -0.015498751 0.013902664 -0.0095398284 -235.78714 0 616322 -235.78714 -235.78714 0.019543654 0.030374368 -0.0060695134 0.034326109 -235.78714 0 Loop time of 8.80786 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.785958388 -235.787144505 -235.787144505 Force two-norm initial, final = 0.500783 0.000132836 Force max component initial, final = 0.43673 7.47722e-05 Final line search alpha, max atom move = 1 7.47722e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4292 | 7.4292 | 7.4292 | 0.0 | 84.35 Neigh | 0.63622 | 0.63622 | 0.63622 | 0.0 | 7.22 Comm | 0.22183 | 0.22183 | 0.22183 | 0.0 | 2.52 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.01 Other | | 0.5193 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 616322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616322 -235.81115 -235.81115 -24.019894 54.316396 -29.32721 -97.048868 -235.81115 0 616400 -235.81145 -235.81145 0.03633455 0.32686391 0.43083721 -0.64869746 -235.81145 0 616500 -235.81146 -235.81146 0.19829524 0.042920144 0.23094098 0.32102458 -235.81146 0 616600 -235.81146 -235.81146 0.036769751 0.38241128 0.29860374 -0.57070577 -235.81146 0 616700 -235.81146 -235.81146 0.00017624331 -0.00034627493 -8.8675281e-05 0.00096368015 -235.81146 0 616791 -235.81146 -235.81146 4.5150527e-05 -3.3261323e-05 0.00012235333 4.6359578e-05 -235.81146 0 Loop time of 9.49032 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.811152914 -235.811459254 -235.811459254 Force two-norm initial, final = 0.256196 3.86846e-07 Force max component initial, final = 0.211352 2.66462e-07 Final line search alpha, max atom move = 1 2.66462e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2917 | 8.2917 | 8.2917 | 0.0 | 87.37 Neigh | 0.40017 | 0.40017 | 0.40017 | 0.0 | 4.22 Comm | 0.22563 | 0.22563 | 0.22563 | 0.0 | 2.38 Output | 0.016476 | 0.016476 | 0.016476 | 0.0 | 0.17 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.01 Other | | 0.555 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 616791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616791 -235.80541 -235.80541 6.5626573 10.131085 -14.786448 24.343335 -235.80541 0 616800 -235.80545 -235.80545 -0.058720765 12.296706 -5.8676901 -6.6051777 -235.80545 0 616900 -235.80546 -235.80546 -0.068450471 -0.11744413 -0.10878276 0.020875469 -235.80546 0 617000 -235.80546 -235.80546 -0.090668034 0.0383149 -0.22553534 -0.084783662 -235.80546 0 617100 -235.80546 -235.80546 0.0095377539 0.17649437 -0.1313283 -0.016552805 -235.80546 0 617200 -235.80546 -235.80546 0.0013660998 -0.0028765454 -0.011206047 0.018180892 -235.80546 0 617300 -235.80546 -235.80546 0.0061849475 0.0027116995 0.0045598032 0.01128334 -235.80546 0 617400 -235.80546 -235.80546 0.01192341 0.014697541 0.016056219 0.0050164684 -235.80546 0 617500 -235.80546 -235.80546 -0.039065093 -0.055007202 -0.047810258 -0.014377818 -235.80546 0 617600 -235.80546 -235.80546 -1.6907149e-05 0.00010456449 -0.00014472869 -1.0557245e-05 -235.80546 0 617700 -235.80546 -235.80546 -1.4017474e-05 -1.2818864e-05 -1.5899951e-05 -1.3333608e-05 -235.80546 0 617800 -235.80546 -235.80546 1.5705231e-09 5.6326049e-09 5.448078e-09 -6.3691137e-09 -235.80546 0 617900 -235.80546 -235.80546 1.17747e-10 2.4569001e-09 -2.8366004e-10 -1.819999e-09 -235.80546 0 617979 -235.80546 -235.80546 -2.5238948e-09 -1.4257665e-09 -5.5498059e-09 -5.9611209e-10 -235.80546 0 Loop time of 22.992 on 1 procs for 1188 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.805408513 -235.805459081 -235.805459081 Force two-norm initial, final = 0.0695487 1.51335e-11 Force max component initial, final = 0.0530115 1.20861e-11 Final line search alpha, max atom move = 1 1.20861e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.904 | 20.904 | 20.904 | 0.0 | 90.92 Neigh | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.70 Comm | 0.47985 | 0.47985 | 0.47985 | 0.0 | 2.09 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.00 Modify | 0.035722 | 0.035722 | 0.035722 | 0.0 | 0.16 Other | | 1.41 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 617979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617979 -235.76877 -235.76877 36.118176 -37.785117 -0.045151491 146.1848 -235.76877 0 618000 -235.76932 -235.76932 -0.060138001 7.8043918 -2.9276364 -5.0571694 -235.76932 0 618100 -235.76939 -235.76939 0.33657017 -4.3536259 2.8406017 2.5227347 -235.76939 0 618200 -235.76939 -235.76939 -0.095626544 -0.4264864 0.041851 0.09775577 -235.76939 0 618300 -235.76939 -235.76939 -0.092775602 -0.055337288 -0.12362854 -0.099360977 -235.76939 0 618400 -235.76939 -235.76939 0.021916086 -0.0079625941 0.018887868 0.054822983 -235.76939 0 618500 -235.76939 -235.76939 0.01241855 0.013905458 -0.035253173 0.058603365 -235.76939 0 618600 -235.76939 -235.76939 0.011646452 0.0051862703 0.012674906 0.017078179 -235.76939 0 618700 -235.76939 -235.76939 1.4494842e-05 0.0060687203 -0.0066830033 0.0006577675 -235.76939 0 618800 -235.76939 -235.76939 7.2880854e-06 0.00025856092 -0.00038739987 0.0001507032 -235.76939 0 618900 -235.76939 -235.76939 1.3522292e-06 5.1228655e-06 -4.4583414e-06 3.3921636e-06 -235.76939 0 618998 -235.76939 -235.76939 1.0071447e-07 5.3028168e-08 1.7478024e-07 7.4335002e-08 -235.76939 0 Loop time of 20.0324 on 1 procs for 1019 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.768767834 -235.76938769 -235.76938769 Force two-norm initial, final = 0.338224 4.298e-10 Force max component initial, final = 0.318346 3.80644e-10 Final line search alpha, max atom move = 1 3.80644e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.095 | 18.095 | 18.095 | 0.0 | 90.33 Neigh | 0.39149 | 0.39149 | 0.39149 | 0.0 | 1.95 Comm | 0.37703 | 0.37703 | 0.37703 | 0.0 | 1.88 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.0025835 | 0.0025835 | 0.0025835 | 0.0 | 0.01 Other | | 1.165 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 618998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618998 -235.70578 -235.70578 63.448962 -80.230193 14.301699 256.27538 -235.70578 0 619000 -235.7059 -235.7059 19.987493 40.107696 33.703934 -13.84915 -235.7059 0 619100 -235.70756 -235.70756 -15.800731 -8.8374707 -18.76809 -19.796632 -235.70756 0 619200 -235.70756 -235.70756 -0.18803257 0.44778895 -1.0375247 0.025638052 -235.70756 0 619300 -235.70756 -235.70756 0.32973688 0.3728411 0.49923411 0.11713544 -235.70756 0 619400 -235.70756 -235.70756 0.03733148 -0.013268356 -0.058535632 0.18379843 -235.70756 0 619500 -235.70756 -235.70756 -0.0013884537 0.017873495 -0.0066567946 -0.015382061 -235.70756 0 619600 -235.70756 -235.70756 -0.0051765592 -0.017837478 0.0049597221 -0.0026519214 -235.70756 0 619700 -235.70756 -235.70756 -0.0017939713 -0.0011923975 -0.0010986982 -0.0030908181 -235.70756 0 619800 -235.70756 -235.70756 -6.6010107e-06 -7.7713439e-06 -6.5190173e-06 -5.5126708e-06 -235.70756 0 619900 -235.70756 -235.70756 -3.1668492e-08 -2.1353216e-08 -3.7054297e-08 -3.6597963e-08 -235.70756 0 619920 -235.70756 -235.70756 -2.6171007e-09 -2.5252788e-09 -1.5397229e-09 -3.7863005e-09 -235.70756 0 Loop time of 18.305 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.705778356 -235.707564765 -235.707564765 Force two-norm initial, final = 0.601103 2.02586e-11 Force max component initial, final = 0.558141 8.24522e-12 Final line search alpha, max atom move = 1 8.24522e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.524 | 16.524 | 16.524 | 0.0 | 90.27 Neigh | 0.51376 | 0.51376 | 0.51376 | 0.0 | 2.81 Comm | 0.32774 | 0.32774 | 0.32774 | 0.0 | 1.79 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.051355 | 0.051355 | 0.051355 | 0.0 | 0.28 Other | | 0.8871 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 619920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619920 -235.62408 -235.62408 83.561916 -113.46695 25.01767 339.13503 -235.62408 0 620000 -235.62707 -235.62707 -1.1001612 -2.7617574 -1.1867395 0.64801338 -235.62707 0 620100 -235.6271 -235.6271 0.11657375 0.077755559 0.13612624 0.13583945 -235.6271 0 620200 -235.6271 -235.6271 -0.550431 -0.89416016 -0.22237013 -0.5347627 -235.6271 0 620300 -235.6271 -235.6271 0.0085649039 -0.011296145 -4.3450773e-05 0.037034307 -235.6271 0 620400 -235.6271 -235.6271 0.015769336 0.0076985081 0.013891121 0.025718377 -235.6271 0 620500 -235.6271 -235.6271 -0.00018570517 -0.00096682825 0.00026405313 0.0001456596 -235.6271 0 620600 -235.6271 -235.6271 -1.5794049e-05 -1.2109809e-05 -1.5724562e-05 -1.9547775e-05 -235.6271 0 620700 -235.6271 -235.6271 7.4262125e-11 1.1269379e-09 1.2493888e-09 -2.1535403e-09 -235.6271 0 620706 -235.6271 -235.6271 1.3869132e-08 1.8736087e-08 1.9658732e-08 3.2125775e-09 -235.6271 0 Loop time of 15.7287 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.624076151 -235.627100764 -235.627100764 Force two-norm initial, final = 0.800799 8.14267e-11 Force max component initial, final = 0.738721 4.28271e-11 Final line search alpha, max atom move = 1 4.28271e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 89.62 Neigh | 0.56018 | 0.56018 | 0.56018 | 0.0 | 3.56 Comm | 0.35071 | 0.35071 | 0.35071 | 0.0 | 2.23 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.01 Other | | 0.7191 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620706 -235.53221 -235.53221 96.125493 -135.49426 32.640197 391.23055 -235.53221 0 620800 -235.53607 -235.53607 2.753563 -0.66581012 5.3301742 3.596325 -235.53607 0 620900 -235.5361 -235.5361 0.36669356 -0.21751616 0.79676405 0.52083281 -235.5361 0 621000 -235.5361 -235.5361 0.054422122 0.083397165 -0.042356509 0.12222571 -235.5361 0 621100 -235.5361 -235.5361 -0.016459995 -0.018558514 -0.015998854 -0.014822618 -235.5361 0 621200 -235.5361 -235.5361 7.5548321e-05 7.1451314e-05 7.2193892e-05 8.2999758e-05 -235.5361 0 621243 -235.5361 -235.5361 9.1815444e-06 5.8040452e-05 7.7390968e-05 -0.00010788679 -235.5361 0 Loop time of 10.9728 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.532205572 -235.536101855 -235.536101855 Force two-norm initial, final = 0.92723 3.16555e-07 Force max component initial, final = 0.852383 2.35022e-07 Final line search alpha, max atom move = 1 2.35022e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.547 | 9.547 | 9.547 | 0.0 | 87.01 Neigh | 0.51089 | 0.51089 | 0.51089 | 0.0 | 4.66 Comm | 0.36389 | 0.36389 | 0.36389 | 0.0 | 3.32 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.5492 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 621243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621243 -235.48715 -235.48715 49.940987 2.7562077 -56.05009 203.11684 -235.48715 0 621300 -235.48816 -235.48816 -2.2291945 -4.338949 0.62188752 -2.970522 -235.48816 0 621400 -235.4882 -235.4882 -0.40137739 -0.67126576 -0.90505906 0.37219267 -235.4882 0 621500 -235.4882 -235.4882 -0.15906535 -0.020553424 -0.32159639 -0.13504624 -235.4882 0 621600 -235.4882 -235.4882 -0.026563324 -0.087946298 -0.15269616 0.16095249 -235.4882 0 621700 -235.4882 -235.4882 -0.00018273843 0.0001080799 -0.0010607845 0.00040448928 -235.4882 0 621800 -235.4882 -235.4882 -0.00066264498 -0.0004067453 -0.0011053279 -0.00047586171 -235.4882 0 621900 -235.4882 -235.4882 -3.1119211e-07 -1.8161254e-06 1.5801205e-07 7.2453703e-07 -235.4882 0 622000 -235.4882 -235.4882 -3.7990716e-07 -2.9701181e-07 -3.4449768e-07 -4.9821199e-07 -235.4882 0 622100 -235.4882 -235.4882 -5.4919604e-08 -1.0379415e-07 1.860162e-08 -7.9566282e-08 -235.4882 0 622104 -235.4882 -235.4882 -9.9389278e-09 5.2087728e-08 -1.9370517e-08 -6.2533994e-08 -235.4882 0 Loop time of 17.1244 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.487145579 -235.488197096 -235.488197096 Force two-norm initial, final = 0.470999 1.83112e-10 Force max component initial, final = 0.44265 1.3627e-10 Final line search alpha, max atom move = 1 1.3627e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.22 | 15.22 | 15.22 | 0.0 | 88.88 Neigh | 0.52278 | 0.52278 | 0.52278 | 0.0 | 3.05 Comm | 0.2577 | 0.2577 | 0.2577 | 0.0 | 1.50 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.01 Other | | 1.121 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 75 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 : 622104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622104 -235.38449 -235.38449 106.80213 -139.75688 23.790987 436.3723 -235.38449 0 622200 -235.3891 -235.3891 17.014053 23.367524 2.253259 25.421375 -235.3891 0 622300 -235.38915 -235.38915 0.62361209 -0.40626629 1.8402326 0.43686993 -235.38915 0 622400 -235.38915 -235.38915 -0.28481288 0.4881926 -1.0212384 -0.32139279 -235.38915 0 622500 -235.38915 -235.38915 -0.29397309 -0.23603031 -0.37617746 -0.2697115 -235.38915 0 622600 -235.38915 -235.38915 0.032515456 -0.018341576 0.26567002 -0.14978208 -235.38915 0 622700 -235.38915 -235.38915 -0.0071049806 -0.04879192 0.0095003643 0.017976614 -235.38915 0 622800 -235.38915 -235.38915 -0.00073821197 0.0053123928 0.0028672446 -0.010394273 -235.38915 0 622900 -235.38915 -235.38915 0.0032813229 0.0063332031 0.012026706 -0.0085159404 -235.38915 0 623000 -235.38915 -235.38915 3.0277004e-05 -6.078065e-05 3.5754555e-05 0.00011585711 -235.38915 0 623100 -235.38915 -235.38915 -1.5500245e-06 -6.5783642e-06 -1.4555407e-06 3.3838313e-06 -235.38915 0 623200 -235.38915 -235.38915 -2.7364192e-08 -3.4462348e-08 -2.7953829e-08 -1.9676398e-08 -235.38915 0 623229 -235.38915 -235.38915 1.4191757e-08 2.1967931e-08 3.5984694e-09 1.7008872e-08 -235.38915 0 Loop time of 22.4935 on 1 procs for 1125 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.384494133 -235.389150085 -235.389150085 Force two-norm initial, final = 1.02459 7.31728e-11 Force max component initial, final = 0.951112 4.79063e-11 Final line search alpha, max atom move = 1 4.79063e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.212 | 20.212 | 20.212 | 0.0 | 89.86 Neigh | 0.72041 | 0.72041 | 0.72041 | 0.0 | 3.20 Comm | 0.42386 | 0.42386 | 0.42386 | 0.0 | 1.88 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.015222 | 0.015222 | 0.015222 | 0.0 | 0.07 Other | | 1.121 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 114 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 : 623229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623229 -235.291 -235.291 102.38885 -137.42792 25.244768 419.3497 -235.291 0 623300 -235.29515 -235.29515 -5.4311584 -9.6634045 -0.45953516 -6.1705356 -235.29515 0 623400 -235.29522 -235.29522 -0.15584078 -0.15785611 -0.32137412 0.011707902 -235.29522 0 623500 -235.29522 -235.29522 0.05660904 0.32701667 0.23130789 -0.38849744 -235.29522 0 623600 -235.29522 -235.29522 0.10355219 0.061319747 0.10047913 0.14885768 -235.29522 0 623700 -235.29522 -235.29522 -0.027835788 -0.054168482 -0.071377039 0.042038156 -235.29522 0 623800 -235.29522 -235.29522 0.04099501 0.096933449 0.021976617 0.0040749627 -235.29522 0 623900 -235.29522 -235.29522 0.032524977 0.00012112913 0.08852844 0.0089253631 -235.29522 0 624000 -235.29522 -235.29522 0.0013445073 0.00010654615 -0.00057842103 0.0045053967 -235.29522 0 624100 -235.29522 -235.29522 0.00057462635 0.0003801091 -0.00042519192 0.0017689619 -235.29522 0 624200 -235.29522 -235.29522 9.3291552e-06 2.6087743e-05 1.6660225e-05 -1.4760503e-05 -235.29522 0 624300 -235.29522 -235.29522 -2.7303579e-07 1.5545005e-06 -3.8764229e-06 1.5028151e-06 -235.29522 0 624400 -235.29522 -235.29522 1.1991857e-08 3.9577557e-09 1.9792746e-08 1.2225071e-08 -235.29522 0 624500 -235.29522 -235.29522 1.7593135e-09 1.8650991e-09 -2.6353324e-09 6.0481738e-09 -235.29522 0 624512 -235.29522 -235.29522 1.4325139e-11 -3.781061e-10 8.7087416e-10 -4.4979265e-10 -235.29522 0 Loop time of 25.2954 on 1 procs for 1283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291002137 -235.295220222 -235.295220222 Force two-norm initial, final = 0.98678 3.00114e-12 Force max component initial, final = 0.914282 1.89909e-12 Final line search alpha, max atom move = 1 1.89909e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.662 | 22.662 | 22.662 | 0.0 | 89.59 Neigh | 0.49817 | 0.49817 | 0.49817 | 0.0 | 1.97 Comm | 0.55109 | 0.55109 | 0.55109 | 0.0 | 2.18 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.00 Modify | 0.0032814 | 0.0032814 | 0.0032814 | 0.0 | 0.01 Other | | 1.58 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 624512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624512 -235.2074 -235.2074 92.521823 -127.3232 23.97696 380.91171 -235.2074 0 624600 -235.2108 -235.2108 6.2987167 5.0344913 -0.19093613 14.052595 -235.2108 0 624700 -235.21082 -235.21082 -0.39759697 -0.83627527 -0.22984845 -0.12666718 -235.21082 0 624800 -235.21082 -235.21082 -0.14057972 -0.37326078 -0.22492445 0.17644608 -235.21082 0 624900 -235.21082 -235.21082 0.15608015 0.70703226 -0.33349954 0.094707731 -235.21082 0 625000 -235.21082 -235.21082 0.050051876 -0.19580139 -0.31452882 0.66048583 -235.21082 0 625100 -235.21082 -235.21082 0.0013561078 -0.0048925047 -0.005203342 0.01416417 -235.21082 0 625147 -235.21082 -235.21082 0.0021431221 0.0035888028 -0.0018146948 0.0046552583 -235.21082 0 Loop time of 12.7187 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207397633 -235.210823767 -235.210823767 Force two-norm initial, final = 0.897992 1.65259e-05 Force max component initial, final = 0.830723 1.01517e-05 Final line search alpha, max atom move = 1 1.01517e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 90.11 Neigh | 0.4364 | 0.4364 | 0.4364 | 0.0 | 3.43 Comm | 0.30021 | 0.30021 | 0.30021 | 0.0 | 2.36 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.01 Other | | 0.519 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625147 -235.13655 -235.13655 78.675698 -110.76287 21.36697 325.42299 -235.13655 0 625200 -235.13894 -235.13894 -2.4034931 -1.9754833 -6.3143983 1.0794023 -235.13894 0 625300 -235.13903 -235.13903 -0.97815919 2.201956 -2.7389119 -2.3975217 -235.13903 0 625400 -235.13904 -235.13904 -0.5355674 -0.35442382 -1.4629684 0.21068997 -235.13904 0 625500 -235.13904 -235.13904 0.39397293 0.12433572 0.10881732 0.94876574 -235.13904 0 625600 -235.13904 -235.13904 -0.0024759249 -0.017241147 -0.02794222 0.037755592 -235.13904 0 625700 -235.13904 -235.13904 -0.00010499426 -0.00025872613 0.00030764365 -0.00036390031 -235.13904 0 625800 -235.13904 -235.13904 5.7513764e-06 4.8094189e-06 7.0677061e-06 5.3770042e-06 -235.13904 0 625847 -235.13904 -235.13904 1.4358031e-08 1.784894e-07 -8.6631162e-08 -4.8784147e-08 -235.13904 0 Loop time of 14.3383 on 1 procs for 700 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.136547912 -235.1390367 -235.1390367 Force two-norm initial, final = 0.76867 4.59564e-10 Force max component initial, final = 0.709902 3.89517e-10 Final line search alpha, max atom move = 1 3.89517e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 88.08 Neigh | 0.65827 | 0.65827 | 0.65827 | 0.0 | 4.59 Comm | 0.29701 | 0.29701 | 0.29701 | 0.0 | 2.07 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.01 Other | | 0.7511 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625847 -235.08035 -235.08035 63.00533 -88.541819 17.493902 260.06391 -235.08035 0 625900 -235.08188 -235.08188 -23.992827 -20.443736 -13.509182 -38.025562 -235.08188 0 626000 -235.08194 -235.08194 -0.2790275 0.44470558 0.073185825 -1.3549739 -235.08194 0 626100 -235.08194 -235.08194 0.36219843 0.46550845 -0.068687295 0.68977414 -235.08194 0 626200 -235.08194 -235.08194 0.076837031 -0.65315801 0.55971724 0.32395186 -235.08194 0 626300 -235.08194 -235.08194 -0.048323869 -0.043357954 -0.030097307 -0.071516345 -235.08194 0 626400 -235.08194 -235.08194 0.0088458399 0.036625071 -0.043944925 0.033857373 -235.08194 0 626500 -235.08194 -235.08194 0.048327951 0.048757966 0.070754021 0.025471865 -235.08194 0 626600 -235.08194 -235.08194 -0.0025782282 -0.0011592697 -0.0040540281 -0.0025213867 -235.08194 0 626610 -235.08194 -235.08194 0.0020495877 0.0017169102 0.0020482969 0.0023835561 -235.08194 0 Loop time of 15.2931 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.080352353 -235.081937276 -235.081937276 Force two-norm initial, final = 0.614339 1.13044e-05 Force max component initial, final = 0.567457 5.20065e-06 Final line search alpha, max atom move = 1 5.20065e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.496 | 13.496 | 13.496 | 0.0 | 88.25 Neigh | 0.54025 | 0.54025 | 0.54025 | 0.0 | 3.53 Comm | 0.39254 | 0.39254 | 0.39254 | 0.0 | 2.57 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0021477 | 0.0021477 | 0.0021477 | 0.0 | 0.01 Other | | 0.8621 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 626610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626610 -235.04 -235.04 45.256313 -65.156157 12.641687 188.28341 -235.04 0 626700 -235.0408 -235.0408 3.2012198 2.04828 -0.12703661 7.6824161 -235.0408 0 626800 -235.04082 -235.04082 -0.94256601 -1.8440281 -2.3097135 1.3260435 -235.04082 0 626900 -235.04083 -235.04083 -0.0059347436 0.75445177 -0.55594354 -0.21631246 -235.04083 0 627000 -235.04083 -235.04083 -0.69191705 -0.28846272 -0.75004969 -1.0372388 -235.04083 0 627100 -235.04083 -235.04083 -0.063215748 -0.064313087 -0.22403517 0.098701013 -235.04083 0 627200 -235.04083 -235.04083 -0.053697114 -0.050544187 0.066653338 -0.17720049 -235.04083 0 627300 -235.04083 -235.04083 -0.054968628 -0.13943368 -0.019670191 -0.0058020084 -235.04083 0 627400 -235.04083 -235.04083 0.031331752 0.017121406 0.042523486 0.034350365 -235.04083 0 627500 -235.04083 -235.04083 0.0080330384 0.012308352 0.0052226374 0.0065681259 -235.04083 0 627600 -235.04083 -235.04083 0.012305221 0.016213135 0.015931338 0.0047711883 -235.04083 0 627700 -235.04083 -235.04083 -0.011028378 -0.0063906027 -0.0062762444 -0.020418287 -235.04083 0 627800 -235.04083 -235.04083 6.4042472e-06 5.270758e-06 4.804313e-06 9.1376705e-06 -235.04083 0 627900 -235.04083 -235.04083 2.7819907e-08 4.0318031e-08 -1.1767844e-07 1.6082012e-07 -235.04083 0 628000 -235.04083 -235.04083 2.117311e-09 1.3202271e-09 1.3317853e-09 3.6999206e-09 -235.04083 0 628018 -235.04083 -235.04083 -1.5874046e-09 -1.4684651e-09 -1.7194704e-09 -1.5742782e-09 -235.04083 0 Loop time of 28.1484 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.039996777 -235.040826286 -235.040826286 Force two-norm initial, final = 0.445452 9.02626e-12 Force max component initial, final = 0.410912 3.75298e-12 Final line search alpha, max atom move = 1 3.75298e-12 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.206 | 25.206 | 25.206 | 0.0 | 89.55 Neigh | 0.84881 | 0.84881 | 0.84881 | 0.0 | 3.02 Comm | 0.59452 | 0.59452 | 0.59452 | 0.0 | 2.11 Output | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.00 Modify | 0.036246 | 0.036246 | 0.036246 | 0.0 | 0.13 Other | | 1.462 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628018 -235.01618 -235.01618 26.320011 -38.815908 7.3990712 110.37687 -235.01618 0 628100 -235.01647 -235.01647 0.15133467 -5.3296046 -0.97758756 6.7611961 -235.01647 0 628200 -235.01647 -235.01647 0.013938622 0.016960683 0.015541101 0.0093140825 -235.01647 0 628300 -235.01647 -235.01647 0.052227728 0.041980898 0.12673701 -0.012034721 -235.01647 0 628400 -235.01647 -235.01647 0.011392966 0.0066159436 0.015838613 0.011724341 -235.01647 0 628500 -235.01647 -235.01647 -0.0002270874 -0.0003031896 -0.00019585264 -0.00018221995 -235.01647 0 628600 -235.01647 -235.01647 2.2650602e-07 1.0288889e-07 9.8601237e-07 -4.093832e-07 -235.01647 0 628700 -235.01647 -235.01647 -2.6714802e-09 -7.9240385e-09 2.7383732e-09 -2.8287752e-09 -235.01647 0 628800 -235.01647 -235.01647 -7.0235183e-10 -9.1695046e-09 1.5156014e-08 -8.0935648e-09 -235.01647 0 628816 -235.01647 -235.01647 9.3175601e-10 1.1256948e-08 -3.8673931e-09 -4.5942865e-09 -235.01647 0 Loop time of 15.767 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 = -235.016176992 -235.016474745 -235.016474745 Force two-norm initial, final = 0.261802 3.05252e-11 Force max component initial, final = 0.240922 2.45739e-11 Final line search alpha, max atom move = 1 2.45739e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 91.02 Neigh | 0.27334 | 0.27334 | 0.27334 | 0.0 | 1.73 Comm | 0.27413 | 0.27413 | 0.27413 | 0.0 | 1.74 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 0.01 Other | | 0.865 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 628816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628816 -235.00924 -235.00924 7.6626932 -11.721227 1.8728545 32.836452 -235.00924 0 628900 -235.00928 -235.00928 -0.22178172 0.27813634 -2.6990332 1.7555517 -235.00928 0 629000 -235.00928 -235.00928 0.3902867 0.61661503 0.46108752 0.093157555 -235.00928 0 629100 -235.00928 -235.00928 -0.037046053 0.099884901 -0.055655611 -0.15536745 -235.00928 0 629200 -235.00928 -235.00928 0.0047939851 -0.00063887097 -0.032305429 0.047326255 -235.00928 0 629300 -235.00928 -235.00928 -0.0067534383 -7.9204201e-05 -0.0064707344 -0.013710376 -235.00928 0 629400 -235.00928 -235.00928 -0.0091572693 -0.0099489337 -0.0046656168 -0.012857257 -235.00928 0 629500 -235.00928 -235.00928 0.00054296638 -0.0010333721 0.0041675331 -0.0015052618 -235.00928 0 629600 -235.00928 -235.00928 -4.071081e-05 -4.0451449e-05 -4.1469298e-05 -4.0211682e-05 -235.00928 0 629700 -235.00928 -235.00928 1.7077812e-07 4.1167508e-08 -1.3567513e-08 4.8473436e-07 -235.00928 0 629800 -235.00928 -235.00928 2.9458455e-09 3.139916e-09 2.7409179e-09 2.9567024e-09 -235.00928 0 629846 -235.00928 -235.00928 1.6042174e-09 3.8897785e-09 1.2209288e-09 -2.9805498e-10 -235.00928 0 Loop time of 19.9208 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.009244624 -235.009281108 -235.009281108 Force two-norm initial, final = 0.0786177 1.24929e-11 Force max component initial, final = 0.071679 8.49135e-12 Final line search alpha, max atom move = 1 8.49135e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 92.66 Neigh | 0.048739 | 0.048739 | 0.048739 | 0.0 | 0.24 Comm | 0.36055 | 0.36055 | 0.36055 | 0.0 | 1.81 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.00 Modify | 0.018882 | 0.018882 | 0.018882 | 0.0 | 0.09 Other | | 1.033 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629846 -235.0193 -235.0193 -11.016556 15.808017 -3.0856342 -45.772051 -235.0193 0 629900 -235.01936 -235.01936 -0.39836241 -0.15828305 -1.0610343 0.024230091 -235.01936 0 630000 -235.01936 -235.01936 -1.8453009 -0.76688847 -2.838483 -1.9305313 -235.01936 0 630100 -235.01936 -235.01936 0.10716324 -0.029414992 0.084169419 0.26673528 -235.01936 0 630200 -235.01936 -235.01936 -0.021848456 -0.010134095 -0.029271068 -0.026140204 -235.01936 0 630300 -235.01936 -235.01936 -0.0089423901 -0.0032068837 -0.013901752 -0.0097185342 -235.01936 0 630400 -235.01936 -235.01936 -0.0023618701 -0.0015774984 -0.0057311043 0.00022299248 -235.01936 0 630500 -235.01936 -235.01936 9.5036738e-05 0.00011425501 4.3462913e-05 0.0001273923 -235.01936 0 630560 -235.01936 -235.01936 -1.2777065e-07 1.064005e-06 6.4687083e-06 -7.9160253e-06 -235.01936 0 Loop time of 13.9454 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.019301168 -235.019361361 -235.019361361 Force two-norm initial, final = 0.108723 3.60324e-08 Force max component initial, final = 0.0999187 1.72805e-08 Final line search alpha, max atom move = 1 1.72805e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.733 | 12.733 | 12.733 | 0.0 | 91.31 Neigh | 0.17062 | 0.17062 | 0.17062 | 0.0 | 1.22 Comm | 0.21215 | 0.21215 | 0.21215 | 0.0 | 1.52 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.16 Other | | 0.8071 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 630560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630560 -235.04619 -235.04619 -29.914762 41.323756 -8.878109 -122.18993 -235.04619 0 630600 -235.04654 -235.04654 1.6917841 0.3960976 3.0247814 1.6544734 -235.04654 0 630700 -235.04655 -235.04655 0.59501764 1.1318032 -0.14644666 0.79969635 -235.04655 0 630800 -235.04656 -235.04656 0.19306737 0.089288047 0.36004333 0.12987072 -235.04656 0 630900 -235.04656 -235.04656 0.23036783 0.24307535 0.15840268 0.28962547 -235.04656 0 631000 -235.04656 -235.04656 0.0030429031 0.016648863 0.0062375076 -0.013757661 -235.04656 0 631100 -235.04656 -235.04656 0.00084800903 0.0035774711 0.0048678759 -0.0059013199 -235.04656 0 631200 -235.04656 -235.04656 1.4831621e-05 5.2138254e-06 2.2487535e-05 1.6793502e-05 -235.04656 0 631279 -235.04656 -235.04656 -1.325011e-07 1.1115117e-07 -4.7654991e-07 -3.2104551e-08 -235.04656 0 Loop time of 14.1658 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.046191092 -235.046555924 -235.046555924 Force two-norm initial, final = 0.288539 1.20008e-08 Force max component initial, final = 0.266727 2.87524e-09 Final line search alpha, max atom move = 1 2.87524e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.644 | 12.644 | 12.644 | 0.0 | 89.26 Neigh | 0.38044 | 0.38044 | 0.38044 | 0.0 | 2.69 Comm | 0.26671 | 0.26671 | 0.26671 | 0.0 | 1.88 Output | 0.016633 | 0.016633 | 0.016633 | 0.0 | 0.12 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.01 Other | | 0.8561 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631279 -235.08949 -235.08949 -46.491131 66.587569 -12.967054 -193.09391 -235.08949 0 631300 -235.09031 -235.09031 -11.649806 -2.2680021 -32.903508 0.22209323 -235.09031 0 631400 -235.0904 -235.0904 -0.8790732 -1.7269384 1.7339338 -2.644215 -235.0904 0 631500 -235.09041 -235.09041 0.35855869 -0.5711388 0.62737506 1.0194398 -235.09041 0 631600 -235.09041 -235.09041 -0.86592379 -1.4278882 -0.27893404 -0.89094915 -235.09041 0 631700 -235.09041 -235.09041 0.14659992 0.58959833 0.037174335 -0.1869729 -235.09041 0 631800 -235.09041 -235.09041 -0.068358656 -0.13167454 -0.054933959 -0.018467468 -235.09041 0 631900 -235.09041 -235.09041 0.030580588 0.064470612 0.0074666277 0.019804525 -235.09041 0 632000 -235.09041 -235.09041 0.010691368 0.0095247798 0.010661055 0.011888269 -235.09041 0 632100 -235.09041 -235.09041 3.507163e-05 1.5930331e-05 5.5453511e-05 3.3831048e-05 -235.09041 0 632200 -235.09041 -235.09041 -7.3703149e-11 9.4045234e-08 -1.0124072e-07 6.9743761e-09 -235.09041 0 632300 -235.09041 -235.09041 2.7641966e-09 -8.757848e-09 1.1884844e-08 5.1655938e-09 -235.09041 0 632336 -235.09041 -235.09041 -7.7519279e-10 -1.6070122e-09 -1.1169338e-09 3.9836769e-10 -235.09041 0 Loop time of 20.9766 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.089492271 -235.090408703 -235.090408703 Force two-norm initial, final = 0.456679 6.23926e-12 Force max component initial, final = 0.421461 3.50678e-12 Final line search alpha, max atom move = 1 3.50678e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.828 | 18.828 | 18.828 | 0.0 | 89.76 Neigh | 0.5482 | 0.5482 | 0.5482 | 0.0 | 2.61 Comm | 0.39796 | 0.39796 | 0.39796 | 0.0 | 1.90 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.051623 | 0.051623 | 0.051623 | 0.0 | 0.25 Other | | 1.15 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632336 -235.14843 -235.14843 -62.407021 88.108375 -16.608239 -258.7212 -235.14843 0 632400 -235.15003 -235.15003 0.41562245 -4.4319883 1.9665072 3.7123485 -235.15003 0 632500 -235.1501 -235.1501 0.41361746 0.11474878 0.21450636 0.91159725 -235.1501 0 632600 -235.1501 -235.1501 0.16209465 0.61503419 -0.24920983 0.12045959 -235.1501 0 632700 -235.1501 -235.1501 0.51376002 -0.082420384 0.69519913 0.92850131 -235.1501 0 632800 -235.1501 -235.1501 -0.021724236 -0.0084871466 -0.069314984 0.012629424 -235.1501 0 632900 -235.1501 -235.1501 0.00010810727 0.00021805222 1.9003095e-05 8.7266504e-05 -235.1501 0 633000 -235.1501 -235.1501 -2.3850732e-06 -2.0959499e-06 -7.1857972e-07 -4.34069e-06 -235.1501 0 633100 -235.1501 -235.1501 1.5955243e-08 7.3261697e-08 1.4820793e-07 -1.736039e-07 -235.1501 0 633185 -235.1501 -235.1501 -9.6767455e-10 1.2260702e-09 4.3056331e-08 -4.7185425e-08 -235.1501 0 Loop time of 17.2304 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.148434518 -235.150100368 -235.150100368 Force two-norm initial, final = 0.611005 1.39842e-10 Force max component initial, final = 0.564619 1.0298e-10 Final line search alpha, max atom move = 1 1.0298e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 87.65 Neigh | 0.78042 | 0.78042 | 0.78042 | 0.0 | 4.53 Comm | 0.34119 | 0.34119 | 0.34119 | 0.0 | 1.98 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.01 Other | | 1.004 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633185 -235.22166 -235.22166 -76.673441 106.38518 -20.469943 -315.93557 -235.22166 0 633200 -235.22377 -235.22377 -38.450802 19.916473 -51.628126 -83.640754 -235.22377 0 633300 -235.22418 -235.22418 -2.1195576 -2.359964 -1.6071202 -2.3915887 -235.22418 0 633400 -235.22419 -235.22419 -1.6776294 -1.7493095 -5.2378319 1.9542532 -235.22419 0 633500 -235.22419 -235.22419 -0.10431208 -0.027664075 -0.29458808 0.0093159123 -235.22419 0 633600 -235.22419 -235.22419 -0.00017014731 0.012367001 0.0058089715 -0.018686414 -235.22419 0 633700 -235.22419 -235.22419 -0.054989633 -0.064607764 -0.047937177 -0.052423958 -235.22419 0 633800 -235.22419 -235.22419 0.005038684 0.04078807 0.00078311745 -0.026455135 -235.22419 0 633900 -235.22419 -235.22419 -0.00025635146 0.00074241463 -0.0014299564 -8.1512639e-05 -235.22419 0 634000 -235.22419 -235.22419 8.7937363e-08 2.1183007e-07 3.6748658e-06 -3.6228838e-06 -235.22419 0 634022 -235.22419 -235.22419 -2.5687231e-07 -3.0292153e-07 -1.9147952e-07 -2.7621588e-07 -235.22419 0 Loop time of 16.788 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221663703 -235.224194619 -235.224194619 Force two-norm initial, final = 0.745359 1.05744e-09 Force max component initial, final = 0.689341 6.60688e-10 Final line search alpha, max atom move = 1 6.60688e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.96 | 14.96 | 14.96 | 0.0 | 89.11 Neigh | 0.5669 | 0.5669 | 0.5669 | 0.0 | 3.38 Comm | 0.35906 | 0.35906 | 0.35906 | 0.0 | 2.14 Output | 0.037013 | 0.037013 | 0.037013 | 0.0 | 0.22 Modify | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.01 Other | | 0.8633 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 634022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634022 -235.30706 -235.30706 -88.023389 120.20869 -22.571021 -361.70784 -235.30706 0 634100 -235.3104 -235.3104 7.2280338 20.361318 -14.413982 15.736765 -235.3104 0 634200 -235.31044 -235.31044 -0.41767585 -0.97707216 1.8711684 -2.1471238 -235.31044 0 634300 -235.31045 -235.31045 -0.1195802 -0.75460184 0.53206417 -0.13620292 -235.31045 0 634400 -235.31045 -235.31045 -0.030948116 0.10141564 0.20804918 -0.40230917 -235.31045 0 634500 -235.31045 -235.31045 -0.034400915 -0.051679178 -0.053759444 0.0022358771 -235.31045 0 634600 -235.31045 -235.31045 -0.053743307 -0.11882538 -0.14349212 0.10108757 -235.31045 0 634700 -235.31045 -235.31045 -0.0023635624 -0.0158392 -0.012828207 0.02157672 -235.31045 0 634800 -235.31045 -235.31045 -0.00081958914 -0.0015365568 -0.00029813644 -0.00062407422 -235.31045 0 634900 -235.31045 -235.31045 -0.00015501274 -0.00031091373 -0.00045645849 0.00030233401 -235.31045 0 634915 -235.31045 -235.31045 5.9238868e-05 0.00015978836 5.1347867e-05 -3.3419625e-05 -235.31045 0 Loop time of 18.6227 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307060721 -235.310451025 -235.310451025 Force two-norm initial, final = 0.852223 3.76586e-07 Force max component initial, final = 0.789019 3.48399e-07 Final line search alpha, max atom move = 1 3.48399e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.032 | 16.032 | 16.032 | 0.0 | 86.09 Neigh | 1.2036 | 1.2036 | 1.2036 | 0.0 | 6.46 Comm | 0.47742 | 0.47742 | 0.47742 | 0.0 | 2.56 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.01 Other | | 0.9065 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 168 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 : 634915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634915 -235.40152 -235.40152 -95.529364 128.44941 -22.657636 -392.37987 -235.40152 0 635000 -235.40553 -235.40553 -1.6942523 -0.91025398 -0.34663194 -3.8258709 -235.40553 0 635100 -235.40559 -235.40559 1.9741649 1.137264 4.2589229 0.52630785 -235.40559 0 635200 -235.40559 -235.40559 -0.18888337 -0.21808121 -0.75067293 0.40210405 -235.40559 0 635300 -235.40559 -235.40559 -0.031971366 -0.11462691 0.091028221 -0.072315407 -235.40559 0 635400 -235.40559 -235.40559 -0.0043243895 -0.054993059 -0.014515193 0.056535084 -235.40559 0 635500 -235.40559 -235.40559 -0.014535987 -0.024627003 -0.15047259 0.13149164 -235.40559 0 635600 -235.40559 -235.40559 -0.067827756 -0.076758122 -0.048961036 -0.077764109 -235.40559 0 635700 -235.40559 -235.40559 -0.00021831082 0.00072795498 0.0002801487 -0.0016630361 -235.40559 0 635800 -235.40559 -235.40559 5.3345959e-06 8.0664238e-06 6.2554612e-06 1.6819026e-06 -235.40559 0 635900 -235.40559 -235.40559 7.6073944e-09 2.0056862e-07 -4.0261887e-07 2.2487244e-07 -235.40559 0 636000 -235.40559 -235.40559 -4.2401618e-08 -7.3918762e-08 -3.4759224e-08 -1.8526868e-08 -235.40559 0 636100 -235.40559 -235.40559 -1.3807623e-08 1.4437102e-08 -1.2666019e-09 -5.459337e-08 -235.40559 0 636116 -235.40559 -235.40559 -2.2379691e-09 -2.1551041e-09 -3.3997169e-09 -1.1590863e-09 -235.40559 0 Loop time of 24.3473 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401519549 -235.405593532 -235.405593532 Force two-norm initial, final = 0.923045 1.12851e-11 Force max component initial, final = 0.855689 7.41252e-12 Final line search alpha, max atom move = 1 7.41252e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.745 | 21.745 | 21.745 | 0.0 | 89.31 Neigh | 0.87822 | 0.87822 | 0.87822 | 0.0 | 3.61 Comm | 0.53453 | 0.53453 | 0.53453 | 0.0 | 2.20 Output | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.00 Modify | 0.0034962 | 0.0034962 | 0.0034962 | 0.0 | 0.01 Other | | 1.186 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636116 -235.50054 -235.50054 -99.015338 128.06977 -20.720699 -404.39508 -235.50054 0 636200 -235.50487 -235.50487 1.9524601 2.5692501 2.7791451 0.50898517 -235.50487 0 636300 -235.50495 -235.50495 -0.64010356 -0.63488195 -0.80695906 -0.47846968 -235.50495 0 636400 -235.50495 -235.50495 0.31864664 0.43936511 0.083914377 0.43266043 -235.50495 0 636500 -235.50495 -235.50495 0.1101785 0.3033243 0.12136957 -0.094158389 -235.50495 0 636600 -235.50495 -235.50495 0.13379984 0.093407785 0.17021409 0.13777765 -235.50495 0 636700 -235.50495 -235.50495 0.0086813985 -0.023897715 0.064633686 -0.014691775 -235.50495 0 636800 -235.50495 -235.50495 0.0029728761 0.0028519842 0.0036353638 0.0024312803 -235.50495 0 636900 -235.50495 -235.50495 1.2954754e-05 -0.00018413366 -0.00015841056 0.00038140848 -235.50495 0 637000 -235.50495 -235.50495 3.6057279e-07 3.1825697e-07 3.3539901e-07 4.2806239e-07 -235.50495 0 637006 -235.50495 -235.50495 5.8377816e-08 5.3479703e-08 1.0512379e-07 1.6529959e-08 -235.50495 0 Loop time of 18.0658 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.500540143 -235.504949212 -235.504949212 Force two-norm initial, final = 0.948222 4.40383e-10 Force max component initial, final = 0.881631 2.29137e-10 Final line search alpha, max atom move = 1 2.29137e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.812 | 15.812 | 15.812 | 0.0 | 87.52 Neigh | 0.84609 | 0.84609 | 0.84609 | 0.0 | 4.68 Comm | 0.49041 | 0.49041 | 0.49041 | 0.0 | 2.71 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.050998 | 0.050998 | 0.050998 | 0.0 | 0.28 Other | | 0.8661 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637006 -235.59813 -235.59813 -95.389023 119.14341 -15.814808 -389.49567 -235.59813 0 637100 -235.6023 -235.6023 -2.5839819 1.5422177 -5.5745834 -3.7195799 -235.6023 0 637200 -235.60233 -235.60233 -1.7441111 -0.5376009 -2.5748111 -2.1199213 -235.60233 0 637300 -235.60233 -235.60233 -0.7095035 -0.67522189 -0.96592257 -0.48736602 -235.60233 0 637400 -235.60233 -235.60233 0.066404006 -0.2392047 0.086944425 0.35147229 -235.60233 0 637500 -235.60234 -235.60234 0.13366577 0.22752582 0.089590012 0.083881467 -235.60234 0 637600 -235.60234 -235.60234 0.048182288 -0.069586839 -0.098625346 0.31275905 -235.60234 0 637700 -235.60234 -235.60234 0.038643064 -0.068168929 0.11922025 0.064877873 -235.60234 0 637800 -235.60234 -235.60234 -0.0028654886 0.0045490934 -0.014158687 0.001013128 -235.60234 0 637900 -235.60234 -235.60234 -7.2371416e-06 -4.0665462e-05 0.00015585094 -0.0001368969 -235.60234 0 638000 -235.60234 -235.60234 -6.0425222e-06 -8.4882188e-05 3.8786133e-05 2.7968489e-05 -235.60234 0 638100 -235.60234 -235.60234 -4.8291811e-08 4.4787501e-08 -2.1326809e-07 2.3605161e-08 -235.60234 0 638200 -235.60234 -235.60234 -1.54657e-09 -3.9940362e-11 -3.932466e-09 -6.6730351e-10 -235.60234 0 638241 -235.60234 -235.60234 -2.5485989e-09 1.8548523e-09 -3.9014737e-09 -5.5991754e-09 -235.60234 0 Loop time of 24.9129 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.598134489 -235.60233542 -235.60233542 Force two-norm initial, final = 0.910555 1.66771e-11 Force max component initial, final = 0.848897 1.22051e-11 Final line search alpha, max atom move = 1 1.22051e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.137 | 22.137 | 22.137 | 0.0 | 88.86 Neigh | 0.80455 | 0.80455 | 0.80455 | 0.0 | 3.23 Comm | 0.55558 | 0.55558 | 0.55558 | 0.0 | 2.23 Output | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.00 Modify | 0.0034738 | 0.0034738 | 0.0034738 | 0.0 | 0.01 Other | | 1.411 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 638241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638241 -235.6868 -235.6868 -85.807418 98.321747 -7.9316273 -347.81237 -235.6868 0 638300 -235.69013 -235.69013 -1.8313713 -5.0855948 -2.8282077 2.4196887 -235.69013 0 638400 -235.69021 -235.69021 1.1248742 1.4992807 0.19412454 1.6812174 -235.69021 0 638500 -235.69022 -235.69022 -0.5735697 -1.1181078 -0.22716036 -0.37544099 -235.69022 0 638600 -235.69022 -235.69022 0.11847757 0.12310657 0.16467864 0.067647499 -235.69022 0 638700 -235.69022 -235.69022 -0.029834846 -0.072050287 -0.078275732 0.06082148 -235.69022 0 638800 -235.69022 -235.69022 -0.014073809 -0.004624938 0.064387182 -0.10198367 -235.69022 0 638900 -235.69022 -235.69022 -0.00075115663 0.0089606851 -0.0059806595 -0.0052334955 -235.69022 0 639000 -235.69022 -235.69022 -0.00020452988 -0.015236983 0.013436483 0.0011869111 -235.69022 0 639100 -235.69022 -235.69022 6.2552478e-08 -2.2258003e-07 2.5668402e-07 1.5355345e-07 -235.69022 0 639145 -235.69022 -235.69022 -1.6913424e-07 -3.2481794e-07 -5.7412946e-08 -1.2517183e-07 -235.69022 0 Loop time of 18.7026 on 1 procs for 904 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 = -235.686801974 -235.690217293 -235.690217293 Force two-norm initial, final = 0.808067 7.69523e-10 Force max component initial, final = 0.757839 7.07412e-10 Final line search alpha, max atom move = 1 7.07412e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.423 | 16.423 | 16.423 | 0.0 | 87.81 Neigh | 0.89233 | 0.89233 | 0.89233 | 0.0 | 4.77 Comm | 0.45192 | 0.45192 | 0.45192 | 0.0 | 2.42 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.01 Other | | 0.9323 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 119 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 : 639145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639145 -235.75826 -235.75826 -68.745102 66.883731 3.5410374 -276.66008 -235.75826 0 639200 -235.76034 -235.76034 -2.3758577 -1.9962656 -2.6552325 -2.4760749 -235.76034 0 639300 -235.76045 -235.76045 0.3871257 0.12147403 0.73794243 0.30196063 -235.76045 0 639400 -235.76045 -235.76045 -0.14167474 0.12487166 0.24550589 -0.79540177 -235.76045 0 639500 -235.76045 -235.76045 0.30311381 0.53193469 0.10365553 0.2737512 -235.76045 0 639600 -235.76045 -235.76045 0.10418113 0.10652791 0.12673915 0.079276339 -235.76045 0 639700 -235.76045 -235.76045 0.087651507 0.089612303 0.045141754 0.12820046 -235.76045 0 639800 -235.76045 -235.76045 0.030446839 0.028729391 0.045486169 0.017124958 -235.76045 0 639900 -235.76045 -235.76045 0.071844081 -0.026798087 0.13466253 0.1076678 -235.76045 0 640000 -235.76045 -235.76045 0.01259373 -0.006033551 0.0012520159 0.042562724 -235.76045 0 640100 -235.76045 -235.76045 0.038214258 0.086048053 0.024241517 0.0043532036 -235.76045 0 640200 -235.76045 -235.76045 0.001246577 0.03428018 0.01944014 -0.049980589 -235.76045 0 640249 -235.76045 -235.76045 -0.002144599 -0.0024195907 -0.0021833075 -0.0018308988 -235.76045 0 Loop time of 22.0057 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.758255231 -235.760447477 -235.760447477 Force two-norm initial, final = 0.636748 1.19161e-05 Force max component initial, final = 0.602662 5.26886e-06 Final line search alpha, max atom move = 1 5.26886e-06 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 89.89 Neigh | 0.55882 | 0.55882 | 0.55882 | 0.0 | 2.54 Comm | 0.50006 | 0.50006 | 0.50006 | 0.0 | 2.27 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0028245 | 0.0028245 | 0.0028245 | 0.0 | 0.01 Other | | 1.162 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 640249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640249 -235.80475 -235.80475 -44.489882 26.447486 17.674135 -177.59127 -235.80475 0 640300 -235.80564 -235.80564 1.430598 -2.5498661 3.9048058 2.9368543 -235.80564 0 640400 -235.80567 -235.80567 -0.39154562 -1.1075998 -0.15300701 0.085969958 -235.80567 0 640500 -235.80568 -235.80568 0.44508523 -0.16277639 0.94628026 0.55175181 -235.80568 0 640600 -235.80568 -235.80568 0.053860134 0.026629968 0.040002049 0.094948384 -235.80568 0 640700 -235.80568 -235.80568 -0.00059864395 -0.043731981 -0.014253531 0.05618958 -235.80568 0 640726 -235.80568 -235.80568 0.0060953497 -0.0050627577 0.016989052 0.0063597545 -235.80568 0 Loop time of 9.73329 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 = -235.804749072 -235.80567551 -235.80567551 Force two-norm initial, final = 0.404214 5.85243e-05 Force max component initial, final = 0.386784 3.69968e-05 Final line search alpha, max atom move = 1 3.69968e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.515 | 8.515 | 8.515 | 0.0 | 87.48 Neigh | 0.48405 | 0.48405 | 0.48405 | 0.0 | 4.97 Comm | 0.23883 | 0.23883 | 0.23883 | 0.0 | 2.45 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.01 Other | | 0.4938 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 640726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640726 -235.82101 -235.82101 -15.836503 -20.211788 33.443212 -60.740933 -235.82101 0 640800 -235.82114 -235.82114 -0.87861088 0.29799034 -1.5120173 -1.4218057 -235.82114 0 640900 -235.82115 -235.82115 -0.19156257 -0.30505166 0.017588612 -0.28722465 -235.82115 0 641000 -235.82115 -235.82115 0.12643098 0.26653774 0.24929887 -0.13654367 -235.82115 0 641100 -235.82115 -235.82115 -0.02683165 -0.026667777 -0.076059433 0.022232258 -235.82115 0 641200 -235.82115 -235.82115 -0.011130332 -0.1195954 0.062129523 0.024074886 -235.82115 0 641300 -235.82115 -235.82115 -0.02265569 -0.030897269 -0.03357198 -0.0034978208 -235.82115 0 641400 -235.82115 -235.82115 -0.0097333673 -0.02909266 -0.0064167776 0.0063093351 -235.82115 0 641500 -235.82115 -235.82115 -6.2370495e-07 0.004752903 -0.0042780407 -0.00047673337 -235.82115 0 641600 -235.82115 -235.82115 2.3068114e-05 1.381347e-05 2.6703493e-05 2.8687378e-05 -235.82115 0 641700 -235.82115 -235.82115 -7.1715344e-09 2.9661425e-08 -5.5051075e-08 3.8750463e-09 -235.82115 0 641800 -235.82115 -235.82115 -3.3641306e-08 -1.7511062e-08 -2.3486879e-08 -5.9925978e-08 -235.82115 0 641879 -235.82115 -235.82115 -2.8500143e-09 -4.8921605e-09 -3.0501782e-09 -6.0770426e-10 -235.82115 0 Loop time of 22.7549 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.821009111 -235.821149141 -235.821149141 Force two-norm initial, final = 0.161543 1.7084e-11 Force max component initial, final = 0.132275 1.06534e-11 Final line search alpha, max atom move = 1 1.06534e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.537 | 20.537 | 20.537 | 0.0 | 90.25 Neigh | 0.36882 | 0.36882 | 0.36882 | 0.0 | 1.62 Comm | 0.57036 | 0.57036 | 0.57036 | 0.0 | 2.51 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.0032868 | 0.0032868 | 0.0032868 | 0.0 | 0.01 Other | | 1.274 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 641879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641879 -235.80595 -235.80595 15.185848 -65.636262 49.027018 62.166788 -235.80595 0 641900 -235.80609 -235.80609 0.28178899 0.47546981 -0.27196983 0.64186699 -235.80609 0 642000 -235.8061 -235.8061 -0.062997361 -0.06411837 -0.29360517 0.16873146 -235.8061 0 642100 -235.8061 -235.8061 -0.29815048 -0.65591391 -0.4796321 0.24109458 -235.8061 0 642200 -235.8061 -235.8061 -0.19492778 -0.11631508 -0.2546941 -0.21377417 -235.8061 0 642300 -235.8061 -235.8061 0.42347566 0.62406957 0.23501209 0.41134532 -235.8061 0 642400 -235.8061 -235.8061 -0.0014516556 -0.00085057217 0.0031975251 -0.0067019197 -235.8061 0 642500 -235.8061 -235.8061 0.0010847494 -0.0032419123 0.0014096849 0.0050864756 -235.8061 0 642600 -235.8061 -235.8061 -2.0548787e-05 -2.2768303e-06 -3.1251713e-05 -2.8117818e-05 -235.8061 0 642700 -235.8061 -235.8061 -7.3350819e-09 3.4053542e-08 -4.1821629e-08 -1.4237159e-08 -235.8061 0 642734 -235.8061 -235.8061 2.4833381e-10 -2.2818025e-10 -2.2082833e-09 3.181465e-09 -235.8061 0 Loop time of 16.7645 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.805950241 -235.806102967 -235.806102967 Force two-norm initial, final = 0.227005 1.03053e-11 Force max component initial, final = 0.14293 6.92775e-12 Final line search alpha, max atom move = 1 6.92775e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.298 | 15.298 | 15.298 | 0.0 | 91.25 Neigh | 0.214 | 0.214 | 0.214 | 0.0 | 1.28 Comm | 0.43786 | 0.43786 | 0.43786 | 0.0 | 2.61 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.01 Other | | 0.8124 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 642734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642734 -235.76312 -235.76312 43.378347 -105.6813 61.790598 174.02574 -235.76312 0 642800 -235.76397 -235.76397 -0.62528291 0.89764125 -2.0979282 -0.6755618 -235.76397 0 642900 -235.76399 -235.76399 0.52188323 0.62748617 0.35222648 0.58593705 -235.76399 0 643000 -235.76399 -235.76399 0.58433232 0.23302235 0.50825718 1.0117174 -235.76399 0 643100 -235.76399 -235.76399 0.00090243698 0.1467603 -0.13043946 -0.01361353 -235.76399 0 643200 -235.76399 -235.76399 0.036037635 0.044222794 0.0081664788 0.055723631 -235.76399 0 643300 -235.76399 -235.76399 0.07355935 0.17768159 -0.077770429 0.12076689 -235.76399 0 643400 -235.76399 -235.76399 0.015196267 0.0290294 -0.0050954789 0.02165488 -235.76399 0 643436 -235.76399 -235.76399 -0.01196689 -0.0047240834 -0.019787069 -0.011389516 -235.76399 0 Loop time of 13.9919 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 = -235.763118948 -235.763992298 -235.763992298 Force two-norm initial, final = 0.472481 6.68985e-05 Force max component initial, final = 0.378974 4.30893e-05 Final line search alpha, max atom move = 1 4.30893e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.681 | 12.681 | 12.681 | 0.0 | 90.63 Neigh | 0.33138 | 0.33138 | 0.33138 | 0.0 | 2.37 Comm | 0.35933 | 0.35933 | 0.35933 | 0.0 | 2.57 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.01 Other | | 0.6177 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643436 -235.69953 -235.69953 64.371702 -136.73484 69.19594 260.65401 -235.69953 0 643500 -235.70135 -235.70135 -0.42708815 -3.327219 -2.2866835 4.332638 -235.70135 0 643600 -235.7014 -235.7014 0.82649344 3.3420955 1.5274265 -2.3900417 -235.7014 0 643700 -235.7014 -235.7014 -0.51259807 -0.68724047 -0.20901914 -0.64153459 -235.7014 0 643800 -235.7014 -235.7014 -0.50784921 -1.210825 -0.42219629 0.10947364 -235.7014 0 643900 -235.7014 -235.7014 -0.06076113 -0.011761398 -0.098812308 -0.071709685 -235.7014 0 644000 -235.7014 -235.7014 -0.046080731 -0.094426765 -0.0010108516 -0.042804575 -235.7014 0 644100 -235.7014 -235.7014 -0.026232634 -0.015800628 -0.0391845 -0.023712772 -235.7014 0 644200 -235.7014 -235.7014 -0.00053189055 -0.0044356648 0.0045921138 -0.0017521207 -235.7014 0 644300 -235.7014 -235.7014 -0.00033031194 -0.0011649785 0.00055954446 -0.00038550175 -235.7014 0 644317 -235.7014 -235.7014 0.00034899041 0.00024026885 0.00016290769 0.00064379468 -235.7014 0 Loop time of 18.1102 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.699534325 -235.701399095 -235.701399095 Force two-norm initial, final = 0.672652 1.54174e-06 Force max component initial, final = 0.567685 1.40198e-06 Final line search alpha, max atom move = 1 1.40198e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.959 | 15.959 | 15.959 | 0.0 | 88.12 Neigh | 0.74811 | 0.74811 | 0.74811 | 0.0 | 4.13 Comm | 0.39533 | 0.39533 | 0.39533 | 0.0 | 2.18 Output | 0.016715 | 0.016715 | 0.016715 | 0.0 | 0.09 Modify | 0.0028305 | 0.0028305 | 0.0028305 | 0.0 | 0.02 Other | | 0.9885 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 644317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644317 -235.62363 -235.62363 78.13231 -154.15743 71.721287 316.83308 -235.62363 0 644400 -235.62621 -235.62621 -2.2483006 -3.4422573 -3.3762464 0.073601823 -235.62621 0 644500 -235.62628 -235.62628 7.8628429 9.8321537 8.6340475 5.1223275 -235.62628 0 644600 -235.62628 -235.62628 0.0015479594 -0.1096879 -0.28811249 0.40244427 -235.62628 0 644700 -235.62628 -235.62628 -0.090027136 -0.34263553 0.061748818 0.010805305 -235.62628 0 644789 -235.62628 -235.62628 -0.012458451 -0.029477614 -0.0045985019 -0.0032992377 -235.62628 0 Loop time of 10.1277 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.623626156 -235.626283767 -235.626283767 Force two-norm initial, final = 0.800506 8.82646e-05 Force max component initial, final = 0.690153 6.42414e-05 Final line search alpha, max atom move = 1 6.42414e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6082 | 8.6082 | 8.6082 | 0.0 | 85.00 Neigh | 0.80845 | 0.80845 | 0.80845 | 0.0 | 7.98 Comm | 0.23329 | 0.23329 | 0.23329 | 0.0 | 2.30 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.034174 | 0.034174 | 0.034174 | 0.0 | 0.34 Other | | 0.4434 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644789 -235.54346 -235.54346 83.688669 -159.1085 69.056281 341.11822 -235.54346 0 644800 -235.54582 -235.54582 1.3645297 8.1704098 -7.5651028 3.488282 -235.54582 0 644900 -235.54645 -235.54645 1.6404948 1.7334025 0.7262615 2.4618203 -235.54645 0 645000 -235.54646 -235.54646 0.38126939 0.45149431 1.0061817 -0.31386779 -235.54646 0 645100 -235.54646 -235.54646 -0.42866017 -0.048798115 -0.49378855 -0.74339383 -235.54646 0 645200 -235.54646 -235.54646 0.0007042994 0.013540663 -0.010405503 -0.0010222611 -235.54646 0 645300 -235.54646 -235.54646 -0.01675007 -0.011521386 -0.015596445 -0.023132379 -235.54646 0 645400 -235.54646 -235.54646 -0.0038179302 -0.0096128066 -0.00017156726 -0.0016694168 -235.54646 0 645500 -235.54646 -235.54646 -0.00024848428 0.0031111796 0.0022985778 -0.0061552102 -235.54646 0 645600 -235.54646 -235.54646 1.7818441e-06 1.2137583e-06 -7.2346525e-06 1.1366426e-05 -235.54646 0 645700 -235.54646 -235.54646 9.534871e-06 9.8947247e-06 8.0958339e-06 1.0614055e-05 -235.54646 0 645800 -235.54646 -235.54646 9.9020992e-08 1.4308111e-07 1.7035547e-07 -1.6373601e-08 -235.54646 0 645900 -235.54646 -235.54646 2.1951275e-09 -1.9077038e-09 3.685715e-09 4.8073714e-09 -235.54646 0 646000 -235.54646 -235.54646 3.592067e-09 5.6815659e-09 2.2684137e-09 2.8262214e-09 -235.54646 0 646043 -235.54646 -235.54646 5.8937708e-10 7.360568e-10 4.3073773e-10 6.013367e-10 -235.54646 0 Loop time of 24.9463 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.543460679 -235.546459923 -235.546459923 Force two-norm initial, final = 0.852226 3.15257e-12 Force max component initial, final = 0.743206 1.60445e-12 Final line search alpha, max atom move = 1 1.60445e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.434 | 22.434 | 22.434 | 0.0 | 89.93 Neigh | 0.47719 | 0.47719 | 0.47719 | 0.0 | 1.91 Comm | 0.63078 | 0.63078 | 0.63078 | 0.0 | 2.53 Output | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.00 Modify | 0.019924 | 0.019924 | 0.019924 | 0.0 | 0.08 Other | | 1.384 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 646043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646043 -235.46573 -235.46573 82.199224 -152.06597 63.57531 335.08833 -235.46573 0 646100 -235.46847 -235.46847 0.85151405 -5.7533477 7.3112826 0.99660727 -235.46847 0 646200 -235.46858 -235.46858 -0.96368958 -0.51808051 -2.0441261 -0.32886209 -235.46858 0 646300 -235.46858 -235.46858 -0.080296289 1.0432704 -0.6277646 -0.65639464 -235.46858 0 646400 -235.46858 -235.46858 0.14872403 0.15413813 0.013350479 0.27868347 -235.46858 0 646500 -235.46858 -235.46858 -0.0063941699 -0.085345933 -0.12100434 0.18716776 -235.46858 0 646600 -235.46858 -235.46858 0.0056006755 -0.022040626 -0.046303928 0.085146581 -235.46858 0 646700 -235.46858 -235.46858 -0.014427245 -0.0063460729 -0.018444797 -0.018490864 -235.46858 0 646800 -235.46858 -235.46858 -0.0067370561 -0.0024649329 -0.0043153628 -0.013430872 -235.46858 0 646867 -235.46858 -235.46858 0.0065080727 -0.00036461677 0.0023966882 0.017492147 -235.46858 0 Loop time of 16.8036 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 = -235.465728206 -235.468577279 -235.468577279 Force two-norm initial, final = 0.831895 4.8623e-05 Force max component initial, final = 0.730234 3.81152e-05 Final line search alpha, max atom move = 1 3.81152e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.823 | 14.823 | 14.823 | 0.0 | 88.21 Neigh | 0.62902 | 0.62902 | 0.62902 | 0.0 | 3.74 Comm | 0.38846 | 0.38846 | 0.38846 | 0.0 | 2.31 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.018974 | 0.018974 | 0.018974 | 0.0 | 0.11 Other | | 0.9438 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646867 -235.39547 -235.39547 75.025869 -136.31044 54.842349 306.5457 -235.39547 0 646900 -235.39767 -235.39767 11.627081 13.175994 -26.774708 48.479956 -235.39767 0 647000 -235.39782 -235.39782 -2.6617968 2.6690071 -2.9552227 -7.6991749 -235.39782 0 647100 -235.39782 -235.39782 -0.11630161 -0.35268829 -0.20463796 0.20842142 -235.39782 0 647200 -235.39782 -235.39782 -0.5599074 -0.45171873 -0.25074599 -0.97725748 -235.39782 0 647300 -235.39782 -235.39782 -0.021070659 -0.14740906 0.080990579 0.0032065062 -235.39782 0 647400 -235.39782 -235.39782 -0.050015529 -0.048506533 -0.10129912 -0.00024093182 -235.39782 0 647500 -235.39782 -235.39782 -8.3037402e-05 -0.0033335052 -0.0091684503 0.012252843 -235.39782 0 647600 -235.39782 -235.39782 0.020728319 0.037788892 -0.0048093392 0.029205405 -235.39782 0 647700 -235.39782 -235.39782 0.00042242593 0.015065554 0.0060597586 -0.019858035 -235.39782 0 647750 -235.39782 -235.39782 0.011674687 0.0092275722 0.021490083 0.0043064046 -235.39782 0 Loop time of 17.8992 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395474035 -235.397823582 -235.397823582 Force two-norm initial, final = 0.757406 6.53859e-05 Force max component initial, final = 0.668186 4.68477e-05 Final line search alpha, max atom move = 1 4.68477e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.946 | 15.946 | 15.946 | 0.0 | 89.09 Neigh | 0.45567 | 0.45567 | 0.45567 | 0.0 | 2.55 Comm | 0.41739 | 0.41739 | 0.41739 | 0.0 | 2.33 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0029116 | 0.0029116 | 0.0029116 | 0.0 | 0.02 Other | | 1.077 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43086 ave 43086 max 43086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43086 Ave neighs/atom = 371.431 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 : 647750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647750 -235.33628 -235.33628 63.761698 -114.58517 45.483597 260.38667 -235.33628 0 647800 -235.33788 -235.33788 2.8495846 -1.5363697 -1.2344792 11.319603 -235.33788 0 647900 -235.33796 -235.33796 -3.3649622 -11.470849 -5.9010561 7.2770189 -235.33796 0 648000 -235.33796 -235.33796 0.25877748 0.68049712 -0.55766445 0.65349979 -235.33796 0 648100 -235.33797 -235.33797 0.090180557 -0.11550107 0.38834566 -0.0023029194 -235.33797 0 648200 -235.33797 -235.33797 0.00019846884 -0.010220068 -0.02450988 0.035325354 -235.33797 0 648300 -235.33797 -235.33797 0.0056757376 -0.0092049678 0.028446227 -0.0022140466 -235.33797 0 648400 -235.33797 -235.33797 -0.0034961737 -0.00045069662 0.0032938555 -0.01333168 -235.33797 0 648500 -235.33797 -235.33797 0.0046443746 0.0024925475 0.0042921895 0.0071483869 -235.33797 0 648600 -235.33797 -235.33797 -5.4785325e-05 0.00016036071 -0.00068277035 0.00035805366 -235.33797 0 648683 -235.33797 -235.33797 0.000114455 0.00013853212 2.4208577e-05 0.00018062432 -235.33797 0 Loop time of 19.0321 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33628045 -235.337965157 -235.337965157 Force two-norm initial, final = 0.641955 5.85806e-07 Force max component initial, final = 0.567692 3.93767e-07 Final line search alpha, max atom move = 1 3.93767e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 87.95 Neigh | 0.88745 | 0.88745 | 0.88745 | 0.0 | 4.66 Comm | 0.60279 | 0.60279 | 0.60279 | 0.0 | 3.17 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 0.02 Other | | 0.8006 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43078 ave 43078 max 43078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43078 Ave neighs/atom = 371.362 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 : 648683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648683 -235.29059 -235.29059 48.328191 -89.006437 33.655794 200.33522 -235.29059 0 648700 -235.29146 -235.29146 36.446647 38.976171 21.962111 48.401659 -235.29146 0 648800 -235.2916 -235.2916 4.4066185 6.2131113 1.9549241 5.0518199 -235.2916 0 648900 -235.2916 -235.2916 -0.30405977 -0.27128702 -0.49660062 -0.14429165 -235.2916 0 649000 -235.2916 -235.2916 0.27927117 0.54019502 0.1030032 0.1946153 -235.2916 0 649100 -235.2916 -235.2916 -0.12172838 -0.096598141 0.074061755 -0.34264874 -235.2916 0 649200 -235.2916 -235.2916 -0.027351612 -0.023517329 -0.01176443 -0.046773077 -235.2916 0 649300 -235.2916 -235.2916 -0.017182956 -0.032707485 -0.02742766 0.0085862787 -235.2916 0 649400 -235.2916 -235.2916 -0.00097701396 -0.015218255 1.1100448e-05 0.012276113 -235.2916 0 649500 -235.2916 -235.2916 -0.00027540955 -0.00058754699 -0.00029418047 5.5498814e-05 -235.2916 0 649600 -235.2916 -235.2916 -0.0010102338 -0.00097116653 -0.00043732094 -0.0016222139 -235.2916 0 649700 -235.2916 -235.2916 -0.00018641726 -0.00013409894 -0.00016036232 -0.0002647905 -235.2916 0 649751 -235.2916 -235.2916 -1.4710053e-06 -1.4673721e-05 -1.3982651e-05 2.4243356e-05 -235.2916 0 Loop time of 21.422 on 1 procs for 1068 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290592788 -235.291602191 -235.291602191 Force two-norm initial, final = 0.49437 1.74472e-07 Force max component initial, final = 0.436849 5.28626e-08 Final line search alpha, max atom move = 1 5.28626e-08 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.086 | 19.086 | 19.086 | 0.0 | 89.10 Neigh | 0.6777 | 0.6777 | 0.6777 | 0.0 | 3.16 Comm | 0.36319 | 0.36319 | 0.36319 | 0.0 | 1.70 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.019487 | 0.019487 | 0.019487 | 0.0 | 0.09 Other | | 1.275 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43090 ave 43090 max 43090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43090 Ave neighs/atom = 371.466 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 : 649751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649751 -235.25996 -235.25996 32.42472 -59.651803 21.998503 134.92746 -235.25996 0 649800 -235.2604 -235.2604 -6.0223897 1.9709174 -6.3499649 -13.688122 -235.2604 0 649900 -235.26042 -235.26042 -0.23767503 -0.11426583 -0.31189055 -0.2868687 -235.26042 0 650000 -235.26042 -235.26042 0.12318649 0.027591588 0.48708071 -0.14511284 -235.26042 0 650100 -235.26042 -235.26042 0.0073268497 0.11247438 -0.03871735 -0.051776483 -235.26042 0 650200 -235.26042 -235.26042 0.001836069 0.0023041336 0.0058697478 -0.0026656743 -235.26042 0 650273 -235.26042 -235.26042 -0.00025278579 -0.00045359928 -8.521465e-05 -0.00021954344 -235.26042 0 Loop time of 10.4435 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.259958201 -235.260419498 -235.260419498 Force two-norm initial, final = 0.332562 1.12787e-06 Force max component initial, final = 0.294267 9.89436e-07 Final line search alpha, max atom move = 1 9.89436e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3823 | 9.3823 | 9.3823 | 0.0 | 89.84 Neigh | 0.34147 | 0.34147 | 0.34147 | 0.0 | 3.27 Comm | 0.24093 | 0.24093 | 0.24093 | 0.0 | 2.31 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.02 Other | | 0.4769 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 42 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 : 650273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650273 -235.24527 -235.24527 15.301418 -29.23562 10.438731 64.701143 -235.24527 0 650300 -235.24537 -235.24537 -5.9131724 -0.92184649 -5.0223609 -11.79531 -235.24537 0 650400 -235.24538 -235.24538 -0.38136338 1.1663739 -1.6727331 -0.63773094 -235.24538 0 650500 -235.24538 -235.24538 0.18744438 0.21218863 -0.18534727 0.53549178 -235.24538 0 650600 -235.24538 -235.24538 0.061413635 -0.032132029 0.19124439 0.025128541 -235.24538 0 650700 -235.24538 -235.24538 -0.027403795 0.0099183208 -0.050325101 -0.041804605 -235.24538 0 650800 -235.24538 -235.24538 0.0034259176 0.00059107296 1.2779672e-05 0.0096739002 -235.24538 0 650900 -235.24538 -235.24538 0.00070203337 -0.00064348813 0.0012051692 0.001544419 -235.24538 0 651000 -235.24538 -235.24538 -1.3367209e-08 -4.6657615e-06 5.7663411e-06 -1.1406812e-06 -235.24538 0 651016 -235.24538 -235.24538 -1.5533904e-06 1.9927937e-05 2.0324082e-05 -4.491219e-05 -235.24538 0 Loop time of 14.5469 on 1 procs for 743 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245267721 -235.245381854 -235.245381854 Force two-norm initial, final = 0.160242 1.20351e-07 Force max component initial, final = 0.141122 9.79583e-08 Final line search alpha, max atom move = 1 9.79583e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.424 | 13.424 | 13.424 | 0.0 | 92.28 Neigh | 0.092008 | 0.092008 | 0.092008 | 0.0 | 0.63 Comm | 0.33736 | 0.33736 | 0.33736 | 0.0 | 2.32 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 0.02 Other | | 0.6908 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 651016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651016 -235.24693 -235.24693 -1.7919668 2.709878 -1.2640927 -6.8216855 -235.24693 0 651100 -235.24694 -235.24694 0.4770297 0.70325209 0.17792541 0.54991159 -235.24694 0 651200 -235.24694 -235.24694 0.178224 0.50972968 0.0047882889 0.020154036 -235.24694 0 651300 -235.24694 -235.24694 0.37145629 0.33898949 0.28317058 0.4922088 -235.24694 0 651400 -235.24694 -235.24694 0.0096131482 0.0082097378 0.03033483 -0.0097051227 -235.24694 0 651500 -235.24694 -235.24694 0.0017646862 0.0087572922 0.0024175296 -0.0058807631 -235.24694 0 651600 -235.24694 -235.24694 0.0015725869 -0.00061138075 0.0040781082 0.0012510334 -235.24694 0 651700 -235.24694 -235.24694 -0.00039169595 -0.0014776974 -0.00033538198 0.00063799158 -235.24694 0 651800 -235.24694 -235.24694 -5.6513099e-07 2.0068665e-05 -3.0501045e-05 8.736988e-06 -235.24694 0 651900 -235.24694 -235.24694 -1.4947182e-08 -1.145875e-08 -1.4826905e-08 -1.8555892e-08 -235.24694 0 651963 -235.24694 -235.24694 4.1925222e-09 1.7271191e-08 5.0565202e-09 -9.7501444e-09 -235.24694 0 Loop time of 18.3824 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.24693427 -235.246944819 -235.246944819 Force two-norm initial, final = 0.0193891 4.54573e-11 Force max component initial, final = 0.0148798 3.76724e-11 Final line search alpha, max atom move = 1 3.76724e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.756 | 16.756 | 16.756 | 0.0 | 91.15 Neigh | 0.097563 | 0.097563 | 0.097563 | 0.0 | 0.53 Comm | 0.44893 | 0.44893 | 0.44893 | 0.0 | 2.44 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0028303 | 0.0028303 | 0.0028303 | 0.0 | 0.02 Other | | 1.077 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651963 -235.26488 -235.26488 -18.859972 33.762093 -12.767896 -77.574113 -235.26488 0 652000 -235.26503 -235.26503 -0.85768151 -1.5117363 0.082160411 -1.1434686 -235.26503 0 652100 -235.26504 -235.26504 -0.20257846 -0.28266757 0.78247401 -1.1075418 -235.26504 0 652200 -235.26504 -235.26504 0.40969691 0.22035321 0.40262141 0.60611612 -235.26504 0 652300 -235.26504 -235.26504 0.21419129 0.1839545 -0.1023754 0.56099477 -235.26504 0 652400 -235.26504 -235.26504 -0.048879663 -0.016227997 -0.071511413 -0.05889958 -235.26504 0 652500 -235.26504 -235.26504 -0.011190271 0.023708156 -0.0099099644 -0.047369006 -235.26504 0 652600 -235.26504 -235.26504 -0.030408605 0.016366671 0.0015255157 -0.109118 -235.26504 0 652645 -235.26504 -235.26504 -0.016760988 -0.0087982925 -0.027136404 -0.014348268 -235.26504 0 Loop time of 13.4785 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264879576 -235.265039797 -235.265039797 Force two-norm initial, final = 0.190865 7.19916e-05 Force max component initial, final = 0.169207 5.91887e-05 Final line search alpha, max atom move = 1 5.91887e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.28 | 12.28 | 12.28 | 0.0 | 91.11 Neigh | 0.26416 | 0.26416 | 0.26416 | 0.0 | 1.96 Comm | 0.18773 | 0.18773 | 0.18773 | 0.0 | 1.39 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.02 Other | | 0.7442 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652645 -235.29861 -235.29861 -35.297625 62.478381 -24.159043 -144.21221 -235.29861 0 652700 -235.29913 -235.29913 -0.30712553 -0.49161633 2.9191629 -3.3489231 -235.29913 0 652800 -235.29915 -235.29915 -1.0644507 -0.16490017 0.21213481 -3.2405868 -235.29915 0 652900 -235.29915 -235.29915 0.23642566 -0.039871358 0.4589643 0.29018404 -235.29915 0 653000 -235.29915 -235.29915 0.048506459 -0.034639293 0.13713618 0.043022485 -235.29915 0 653100 -235.29915 -235.29915 0.011008792 0.094771221 -0.087707321 0.025962476 -235.29915 0 653200 -235.29915 -235.29915 0.024331697 0.022090435 -0.008668075 0.059572732 -235.29915 0 653300 -235.29915 -235.29915 -0.026326706 -0.020454161 -0.019626093 -0.038899863 -235.29915 0 653400 -235.29915 -235.29915 0.0073922081 0.040061872 0.046576368 -0.064461615 -235.29915 0 653500 -235.29915 -235.29915 -0.0071036473 0.0029900642 0.0010906978 -0.025391704 -235.29915 0 653600 -235.29915 -235.29915 -0.0080636353 0.0021255125 0.002421002 -0.028737421 -235.29915 0 653700 -235.29915 -235.29915 0.00042354796 -0.011407066 0.014114455 -0.0014367448 -235.29915 0 653800 -235.29915 -235.29915 0.00096284101 0.0069951212 -6.7643634e-05 -0.0040389545 -235.29915 0 653900 -235.29915 -235.29915 1.1447743e-05 -0.00072790989 -6.3678062e-05 0.00082593118 -235.29915 0 654000 -235.29915 -235.29915 0.0002210202 0.00215228 0.0013942184 -0.0028834378 -235.29915 0 654100 -235.29915 -235.29915 6.3340257e-06 -2.1306644e-05 2.9898114e-05 1.0410607e-05 -235.29915 0 654200 -235.29915 -235.29915 -1.4623919e-07 -2.6373652e-07 -5.4175963e-07 3.6677859e-07 -235.29915 0 654257 -235.29915 -235.29915 3.847115e-09 4.9737232e-09 -4.2407688e-10 6.9916987e-09 -235.29915 0 Loop time of 31.513 on 1 procs for 1612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298610483 -235.299150586 -235.299150586 Force two-norm initial, final = 0.354444 2.5746e-11 Force max component initial, final = 0.314542 1.52502e-11 Final line search alpha, max atom move = 1 1.52502e-11 Iterations, force evaluations = 1612 3224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.71 | 28.71 | 28.71 | 0.0 | 91.10 Neigh | 0.43472 | 0.43472 | 0.43472 | 0.0 | 1.38 Comm | 0.48178 | 0.48178 | 0.48178 | 0.0 | 1.53 Output | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.00 Modify | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.07 Other | | 1.865 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654257 -235.34708 -235.34708 -50.283142 89.577185 -34.757234 -205.66938 -235.34708 0 654300 -235.34812 -235.34812 2.477534 11.757809 -19.590655 15.265447 -235.34812 0 654400 -235.34818 -235.34818 3.2862856 0.63868679 6.0662688 3.1539012 -235.34818 0 654500 -235.34818 -235.34818 -0.022354983 -0.0015515695 0.0076661396 -0.07317952 -235.34818 0 654600 -235.34818 -235.34818 0.095358748 0.14546431 0.0092060114 0.13140592 -235.34818 0 654700 -235.34818 -235.34818 0.0040544886 0.0092820861 0.011826872 -0.0089454919 -235.34818 0 654800 -235.34818 -235.34818 -0.0023617294 -0.0030741814 0.0052253891 -0.0092363958 -235.34818 0 654900 -235.34818 -235.34818 -0.0016289276 -0.0011044836 -0.0042748632 0.00049256389 -235.34818 0 655000 -235.34818 -235.34818 0.0006673549 0.00091799165 0.00046903292 0.00061504012 -235.34818 0 655077 -235.34818 -235.34818 1.838626e-08 3.0335908e-07 -2.4156408e-07 -6.6362192e-09 -235.34818 0 Loop time of 16.6171 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 = -235.3470784 -235.348178685 -235.348178685 Force two-norm initial, final = 0.505831 1.42416e-09 Force max component initial, final = 0.448539 6.61397e-10 Final line search alpha, max atom move = 1 6.61397e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.733 | 14.733 | 14.733 | 0.0 | 88.66 Neigh | 0.68055 | 0.68055 | 0.68055 | 0.0 | 4.10 Comm | 0.41708 | 0.41708 | 0.41708 | 0.0 | 2.51 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.018541 | 0.018541 | 0.018541 | 0.0 | 0.11 Other | | 0.7678 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655077 -235.40855 -235.40855 -63.353805 112.96211 -45.020526 -258.00299 -235.40855 0 655100 -235.4101 -235.4101 1.7802803 7.0525376 -4.312751 2.6010544 -235.4101 0 655200 -235.41029 -235.41029 2.768486 3.0404537 3.7286606 1.5363436 -235.41029 0 655300 -235.4103 -235.4103 -0.28420645 -0.4639584 0.23309611 -0.62175706 -235.4103 0 655400 -235.4103 -235.4103 -0.18204359 -0.37202417 0.21132459 -0.38543119 -235.4103 0 655500 -235.4103 -235.4103 0.0067259033 -0.02675876 0.020101519 0.026834951 -235.4103 0 655600 -235.4103 -235.4103 0.00059396352 0.003292288 0.0022123562 -0.0037227536 -235.4103 0 655700 -235.4103 -235.4103 0.0067505752 0.0029812736 0.010249685 0.0070207673 -235.4103 0 655800 -235.4103 -235.4103 2.5547303e-05 0.00024187154 -0.00027377679 0.00010854716 -235.4103 0 655900 -235.4103 -235.4103 2.3091842e-07 3.3281088e-07 9.2722032e-08 2.6722235e-07 -235.4103 0 655967 -235.4103 -235.4103 2.9907007e-09 1.3277836e-09 8.9712098e-10 6.7471976e-09 -235.4103 0 Loop time of 17.9881 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.408550566 -235.410299235 -235.410299235 Force two-norm initial, final = 0.635431 1.94265e-11 Force max component initial, final = 0.562579 1.47134e-11 Final line search alpha, max atom move = 1 1.47134e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 89.31 Neigh | 0.59837 | 0.59837 | 0.59837 | 0.0 | 3.33 Comm | 0.32995 | 0.32995 | 0.32995 | 0.0 | 1.83 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.0026007 | 0.0026007 | 0.0026007 | 0.0 | 0.01 Other | | 0.9923 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655967 -235.48036 -235.48036 -73.087934 131.35036 -53.777924 -296.83623 -235.48036 0 656000 -235.48248 -235.48248 -9.7819599 -48.65889 18.378752 0.93425767 -235.48248 0 656100 -235.4827 -235.4827 1.8734053 4.2981351 -1.6704118 2.9924926 -235.4827 0 656200 -235.48272 -235.48272 0.44099766 -0.10989489 -0.16376193 1.5966498 -235.48272 0 656300 -235.48272 -235.48272 0.16545912 -0.41958534 0.10717241 0.8087903 -235.48272 0 656400 -235.48272 -235.48272 0.011922641 0.10108232 0.057422079 -0.12273647 -235.48272 0 656500 -235.48272 -235.48272 0.036642029 0.0195164 0.097699629 -0.0072899413 -235.48272 0 656599 -235.48272 -235.48272 -0.0037038485 0.0015589315 -0.0042574976 -0.0084129795 -235.48272 0 Loop time of 13.3397 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480363945 -235.482723682 -235.482723682 Force two-norm initial, final = 0.732954 2.24796e-05 Force max component initial, final = 0.647131 1.83428e-05 Final line search alpha, max atom move = 1 1.83428e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 84.58 Neigh | 0.97695 | 0.97695 | 0.97695 | 0.0 | 7.32 Comm | 0.48063 | 0.48063 | 0.48063 | 0.0 | 3.60 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.018281 | 0.018281 | 0.018281 | 0.0 | 0.14 Other | | 0.5808 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 140 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 : 656599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656599 -235.55866 -235.55866 -78.013768 145.07246 -60.704586 -318.40918 -235.55866 0 656600 -235.55885 -235.55885 51.18081 84.69718 25.802982 43.042268 -235.55885 0 656700 -235.56141 -235.56141 -3.3888535 -6.4373814 -5.061406 1.3322267 -235.56141 0 656800 -235.56143 -235.56143 1.0286994 1.6086167 -0.062434389 1.5399158 -235.56143 0 656900 -235.56143 -235.56143 0.089549088 0.28826452 -0.58209616 0.5624789 -235.56143 0 657000 -235.56143 -235.56143 -0.10025778 -0.36246512 -0.24296448 0.30465626 -235.56143 0 657100 -235.56143 -235.56143 -0.0078724332 -0.063017159 0.14408405 -0.10468419 -235.56143 0 657200 -235.56143 -235.56143 -0.030965042 0.01931461 -0.055570245 -0.056639493 -235.56143 0 657300 -235.56143 -235.56143 0.0093138085 0.015365628 -0.014325632 0.026901429 -235.56143 0 657400 -235.56143 -235.56143 0.0027388606 0.01281032 0.0010004396 -0.005594178 -235.56143 0 657500 -235.56143 -235.56143 6.7358998e-06 9.3358545e-06 1.2305729e-06 9.641272e-06 -235.56143 0 657600 -235.56143 -235.56143 3.5168713e-07 2.4235888e-06 6.4783408e-07 -2.0163616e-06 -235.56143 0 657700 -235.56143 -235.56143 6.1756589e-08 1.4745826e-07 1.2028442e-07 -8.2472908e-08 -235.56143 0 657726 -235.56143 -235.56143 5.1790994e-10 1.6755184e-09 -3.0997153e-10 1.8818291e-10 -235.56143 0 Loop time of 22.4451 on 1 procs for 1127 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.558658938 -235.561430657 -235.561430657 Force two-norm initial, final = 0.790947 1.28978e-11 Force max component initial, final = 0.694011 3.6503e-12 Final line search alpha, max atom move = 1 3.6503e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.158 | 20.158 | 20.158 | 0.0 | 89.81 Neigh | 0.64109 | 0.64109 | 0.64109 | 0.0 | 2.86 Comm | 0.42169 | 0.42169 | 0.42169 | 0.0 | 1.88 Output | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.00 Modify | 0.0030942 | 0.0030942 | 0.0030942 | 0.0 | 0.01 Other | | 1.22 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657726 -235.63813 -235.63813 -78.680468 148.85391 -65.139817 -319.7555 -235.63813 0 657800 -235.64093 -235.64093 -3.52305 11.181789 -4.3966528 -17.354287 -235.64093 0 657900 -235.64097 -235.64097 -0.68513339 -1.4250223 -0.46760598 -0.16277187 -235.64097 0 658000 -235.64097 -235.64097 -0.18611157 0.12236462 -0.66769294 -0.01300637 -235.64097 0 658100 -235.64097 -235.64097 -0.42644235 -0.40724427 -0.70904523 -0.16303755 -235.64097 0 658200 -235.64097 -235.64097 0.035811022 0.0245761 0.0060824185 0.076774547 -235.64097 0 658300 -235.64097 -235.64097 -0.0010281379 -0.00028461341 -0.00058076521 -0.002219035 -235.64097 0 658400 -235.64097 -235.64097 1.4056917e-05 3.4259402e-06 5.049327e-06 3.3695484e-05 -235.64097 0 658500 -235.64097 -235.64097 -7.1928876e-07 2.5086141e-07 3.1389917e-07 -2.7226269e-06 -235.64097 0 658600 -235.64097 -235.64097 -1.0052644e-09 7.3117797e-10 3.0815643e-10 -4.0551277e-09 -235.64097 0 658605 -235.64097 -235.64097 1.1140476e-09 2.7601931e-09 -2.7768232e-10 8.5963203e-10 -235.64097 0 Loop time of 17.5887 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.638130618 -235.640968519 -235.640968519 Force two-norm initial, final = 0.798573 1.0703e-11 Force max component initial, final = 0.696788 6.01187e-12 Final line search alpha, max atom move = 1 6.01187e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 89.78 Neigh | 0.40033 | 0.40033 | 0.40033 | 0.0 | 2.28 Comm | 0.33631 | 0.33631 | 0.33631 | 0.0 | 1.91 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.01 Other | | 1.057 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 658605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658605 -235.71197 -235.71197 -71.837904 142.91526 -66.923086 -291.50588 -235.71197 0 658700 -235.71437 -235.71437 -1.1917536 -2.0144817 -1.7857847 0.22500555 -235.71437 0 658800 -235.7144 -235.7144 -0.084575092 -0.070072412 0.089455699 -0.27310856 -235.7144 0 658900 -235.7144 -235.7144 0.13846115 -0.094495422 0.15220741 0.35767146 -235.7144 0 659000 -235.7144 -235.7144 -0.43097077 -0.13161567 -0.7560916 -0.40520503 -235.7144 0 659100 -235.7144 -235.7144 0.10155648 0.073837417 0.094496899 0.13633513 -235.7144 0 659200 -235.7144 -235.7144 -0.0034022054 0.045234856 -0.0097308935 -0.045710578 -235.7144 0 659300 -235.7144 -235.7144 -0.01078303 -0.0081525254 -0.015830147 -0.008366416 -235.7144 0 659400 -235.7144 -235.7144 -9.5923657e-05 -0.00035889996 -0.00022436265 0.00029549164 -235.7144 0 659500 -235.7144 -235.7144 5.8975018e-06 3.5656328e-05 4.9798009e-05 -6.7761832e-05 -235.7144 0 659600 -235.7144 -235.7144 2.7420903e-06 4.7514018e-06 3.4606124e-06 1.4256677e-08 -235.7144 0 659700 -235.7144 -235.7144 -1.0832512e-08 -7.5090361e-09 -1.7641115e-08 -7.3473865e-09 -235.7144 0 659747 -235.7144 -235.7144 -2.3206242e-09 -4.7233539e-09 1.1148579e-08 -1.3387098e-08 -235.7144 0 Loop time of 22.7475 on 1 procs for 1142 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.711974909 -235.714403195 -235.714403195 Force two-norm initial, final = 0.737858 4.10307e-11 Force max component initial, final = 0.635086 2.91693e-11 Final line search alpha, max atom move = 1 2.91693e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.45 | 20.45 | 20.45 | 0.0 | 89.90 Neigh | 0.53064 | 0.53064 | 0.53064 | 0.0 | 2.33 Comm | 0.48789 | 0.48789 | 0.48789 | 0.0 | 2.14 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.00 Modify | 0.01958 | 0.01958 | 0.01958 | 0.0 | 0.09 Other | | 1.258 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 659747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659747 -235.77219 -235.77219 -57.88882 125.56031 -64.132311 -235.09446 -235.77219 0 659800 -235.77374 -235.77374 1.9382944 5.9555286 -7.095309 6.9546638 -235.77374 0 659900 -235.7738 -235.7738 0.78263631 1.1530357 2.5107482 -1.315875 -235.7738 0 660000 -235.77381 -235.77381 0.40937974 0.7525877 0.074160091 0.40139143 -235.77381 0 660100 -235.77381 -235.77381 0.008698937 0.33175941 0.21259454 -0.51825713 -235.77381 0 660200 -235.77381 -235.77381 0.0094436033 0.051741878 -0.0063667962 -0.017044272 -235.77381 0 660300 -235.77381 -235.77381 0.0095033561 0.0098872747 0.014179114 0.0044436801 -235.77381 0 660400 -235.77381 -235.77381 0.001952671 0.00085072868 -0.0036475063 0.0086547905 -235.77381 0 660461 -235.77381 -235.77381 0.0020923744 0.0017609563 -0.016669981 0.021186148 -235.77381 0 Loop time of 14.596 on 1 procs for 714 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.772188786 -235.773807282 -235.773807282 Force two-norm initial, final = 0.609704 5.92844e-05 Force max component initial, final = 0.512084 4.61529e-05 Final line search alpha, max atom move = 1 4.61529e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.673 | 12.673 | 12.673 | 0.0 | 86.83 Neigh | 0.8202 | 0.8202 | 0.8202 | 0.0 | 5.62 Comm | 0.26609 | 0.26609 | 0.26609 | 0.0 | 1.82 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.01 Other | | 0.834 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 660461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660461 -235.81064 -235.81064 -36.634467 96.018861 -57.19418 -148.72808 -235.81064 0 660500 -235.81127 -235.81127 -8.4177311 -6.0078945 -21.392518 2.1472194 -235.81127 0 660600 -235.81132 -235.81132 -3.2695721 -3.9037764 0.97286369 -6.8778038 -235.81132 0 660700 -235.81132 -235.81132 -0.044278999 -0.70566647 -0.41583584 0.98866532 -235.81132 0 660800 -235.81132 -235.81132 0.9835717 1.551054 1.351123 0.048538058 -235.81132 0 660900 -235.81132 -235.81132 -0.027070576 -0.10653695 -0.0079396841 0.033264909 -235.81132 0 661000 -235.81132 -235.81132 -0.010055701 -0.029691319 0.0098074408 -0.010283224 -235.81132 0 661100 -235.81132 -235.81132 -0.0097842745 0.0064111525 0.0044675324 -0.040231509 -235.81132 0 661200 -235.81132 -235.81132 -0.008392373 -0.0064167756 -0.011604398 -0.0071559451 -235.81132 0 661300 -235.81132 -235.81132 -0.00035388546 -0.00018381144 -0.00062568929 -0.00025215564 -235.81132 0 661400 -235.81132 -235.81132 -7.5113971e-08 -1.3634768e-08 -6.8199319e-07 4.7028604e-07 -235.81132 0 661500 -235.81132 -235.81132 2.60826e-08 1.8156782e-09 1.5555498e-07 -7.9122862e-08 -235.81132 0 661551 -235.81132 -235.81132 3.8362423e-08 4.5588585e-08 2.9686161e-08 3.9812524e-08 -235.81132 0 Loop time of 21.6507 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.81064178 -235.811324528 -235.811324528 Force two-norm initial, final = 0.41294 1.487e-10 Force max component initial, final = 0.32391 9.92568e-11 Final line search alpha, max atom move = 1 9.92568e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.422 | 19.422 | 19.422 | 0.0 | 89.71 Neigh | 0.62822 | 0.62822 | 0.62822 | 0.0 | 2.90 Comm | 0.5 | 0.5 | 0.5 | 0.0 | 2.31 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.00 Modify | 0.0028553 | 0.0028553 | 0.0028553 | 0.0 | 0.01 Other | | 1.097 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661551 -235.82075 -235.82075 -9.6541732 56.417704 -46.055833 -39.324391 -235.82075 0 661600 -235.82083 -235.82083 -2.9130122 -0.29743235 -2.5476681 -5.8939363 -235.82083 0 661700 -235.82084 -235.82084 0.40870562 -0.20564409 1.971079 -0.53931801 -235.82084 0 661800 -235.82084 -235.82084 -0.075429061 -1.0280597 0.76074405 0.041028425 -235.82084 0 661900 -235.82084 -235.82084 0.26775302 -0.3438074 0.29997306 0.8470934 -235.82084 0 662000 -235.82084 -235.82084 0.041414639 0.16860173 -0.029218457 -0.015139358 -235.82084 0 662100 -235.82084 -235.82084 -0.019037624 -0.026455053 -0.13112373 0.10046591 -235.82084 0 662200 -235.82084 -235.82084 -0.0068598423 -0.016899736 -0.002313699 -0.0013660915 -235.82084 0 662300 -235.82084 -235.82084 -4.7411034e-05 0.00033225767 -0.0019132677 0.0014387769 -235.82084 0 662400 -235.82084 -235.82084 -3.6821586e-06 -3.4781605e-06 -3.9250899e-06 -3.6432255e-06 -235.82084 0 662474 -235.82084 -235.82084 -1.2364797e-08 -1.4568848e-08 -1.2572166e-08 -9.9533773e-09 -235.82084 0 Loop time of 18.118 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.82075346 -235.820840118 -235.820840118 Force two-norm initial, final = 0.182273 5.82379e-11 Force max component initial, final = 0.122858 3.17217e-11 Final line search alpha, max atom move = 1 3.17217e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.446 | 16.446 | 16.446 | 0.0 | 90.77 Neigh | 0.25831 | 0.25831 | 0.25831 | 0.0 | 1.43 Comm | 0.31632 | 0.31632 | 0.31632 | 0.0 | 1.75 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0025253 | 0.0025253 | 0.0025253 | 0.0 | 0.01 Other | | 1.094 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 662474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662474 -235.7994 -235.7994 21.981422 11.576056 -30.963192 85.331402 -235.7994 0 662500 -235.79961 -235.79961 -1.9633152 -0.36603591 -4.0284437 -1.495466 -235.79961 0 662600 -235.79963 -235.79963 0.068989821 -1.167385 0.28635693 1.0879975 -235.79963 0 662700 -235.79963 -235.79963 -0.16556837 0.29856097 -0.75843479 -0.036831287 -235.79963 0 662800 -235.79963 -235.79963 0.018105944 0.27177702 -0.079171999 -0.13828719 -235.79963 0 662900 -235.79963 -235.79963 -0.011065056 -0.14864875 0.0526494 0.062804178 -235.79963 0 663000 -235.79963 -235.79963 -6.1203499e-05 0.00054544484 -0.00095326051 0.00022420517 -235.79963 0 663100 -235.79963 -235.79963 -0.00060866222 -0.0013695243 -0.0002751092 -0.00018135318 -235.79963 0 663129 -235.79963 -235.79963 1.3790583e-05 3.2397356e-05 1.2924996e-05 -3.9506033e-06 -235.79963 0 Loop time of 12.7483 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.799398861 -235.799633028 -235.799633028 Force two-norm initial, final = 0.205092 1.00311e-07 Force max component initial, final = 0.185818 7.05523e-08 Final line search alpha, max atom move = 1 7.05523e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.646 | 11.646 | 11.646 | 0.0 | 91.36 Neigh | 0.098135 | 0.098135 | 0.098135 | 0.0 | 0.77 Comm | 0.31675 | 0.31675 | 0.31675 | 0.0 | 2.48 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.01 Other | | 0.685 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663129 -235.74811 -235.74811 51.234542 -36.048477 -15.765734 205.51784 -235.74811 0 663200 -235.74924 -235.74924 1.4202118 17.219841 -22.619679 9.6604744 -235.74924 0 663300 -235.74928 -235.74928 0.14166027 0.31984056 0.39027075 -0.28513048 -235.74928 0 663400 -235.74928 -235.74928 0.30020745 0.17791717 0.45833235 0.26437284 -235.74928 0 663500 -235.74928 -235.74928 -0.10047722 -0.068910347 -0.077779799 -0.15474151 -235.74928 0 663600 -235.74928 -235.74928 0.24916461 0.32836047 -0.19944013 0.6185735 -235.74928 0 663700 -235.74928 -235.74928 0.00022440779 0.004266852 -0.00079431041 -0.0027993183 -235.74928 0 663800 -235.74928 -235.74928 0.00012903707 5.2601445e-05 0.00018226031 0.00015224945 -235.74928 0 663858 -235.74928 -235.74928 2.302496e-05 2.0494824e-05 2.1765313e-05 2.6814743e-05 -235.74928 0 Loop time of 14.7953 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748106018 -235.749281767 -235.749281767 Force two-norm initial, final = 0.468721 9.09319e-08 Force max component initial, final = 0.447561 5.83896e-08 Final line search alpha, max atom move = 1 5.83896e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.199 | 13.199 | 13.199 | 0.0 | 89.21 Neigh | 0.70382 | 0.70382 | 0.70382 | 0.0 | 4.76 Comm | 0.21266 | 0.21266 | 0.21266 | 0.0 | 1.44 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.01 Other | | 0.6774 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663858 -235.6726 -235.6726 76.645673 -78.475479 -0.97569216 309.38819 -235.6726 0 663900 -235.67496 -235.67496 -24.212025 -46.476172 -20.199741 -5.9601617 -235.67496 0 664000 -235.67515 -235.67515 -9.5997001 -6.112456 -6.1887893 -16.497855 -235.67515 0 664100 -235.67515 -235.67515 0.28968264 -0.020090949 -0.51102833 1.4001672 -235.67515 0 664200 -235.67515 -235.67515 -0.17398099 -0.61546024 0.44577746 -0.35226019 -235.67515 0 664300 -235.67515 -235.67515 -0.0024617489 0.0039168622 -0.0072494316 -0.0040526772 -235.67515 0 664400 -235.67515 -235.67515 -0.0014789092 0.0017227669 -0.0035276432 -0.0026318514 -235.67515 0 664500 -235.67515 -235.67515 -0.00029590886 -0.00027172908 -0.00011974718 -0.00049625031 -235.67515 0 664600 -235.67515 -235.67515 -8.1241039e-07 -8.1510889e-07 -8.140685e-07 -8.0805379e-07 -235.67515 0 664700 -235.67515 -235.67515 -2.5658583e-09 -2.896194e-09 -1.7725198e-09 -3.028861e-09 -235.67515 0 664704 -235.67515 -235.67515 -2.8943685e-09 -6.3341907e-09 -2.8450213e-09 4.9610663e-10 -235.67515 0 Loop time of 16.9932 on 1 procs for 846 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.67260307 -235.675152226 -235.675152226 Force two-norm initial, final = 0.713979 1.60908e-11 Force max component initial, final = 0.67385 1.38011e-11 Final line search alpha, max atom move = 1 1.38011e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.066 | 15.066 | 15.066 | 0.0 | 88.66 Neigh | 0.61147 | 0.61147 | 0.61147 | 0.0 | 3.60 Comm | 0.40471 | 0.40471 | 0.40471 | 0.0 | 2.38 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0023096 | 0.0023096 | 0.0023096 | 0.0 | 0.01 Other | | 0.9081 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 664704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664704 -235.58107 -235.58107 95.201303 -110.29708 11.052917 384.84807 -235.58107 0 664800 -235.58483 -235.58483 -1.2846638 -1.2404667 -3.7426545 1.1291296 -235.58483 0 664900 -235.58488 -235.58488 -0.87049847 0.12297993 -1.4151187 -1.3193566 -235.58488 0 665000 -235.58488 -235.58488 -0.43692574 -0.40772354 0.33649095 -1.2395446 -235.58488 0 665100 -235.58488 -235.58488 0.10721417 0.70921073 0.1173794 -0.50494763 -235.58488 0 665200 -235.58488 -235.58488 -0.0039475104 -0.0015156227 -0.0035150548 -0.0068118539 -235.58488 0 665300 -235.58488 -235.58488 -0.0003291404 -0.00048930355 -0.00019584051 -0.00030227713 -235.58488 0 665400 -235.58488 -235.58488 -3.6098619e-05 -2.829356e-05 -5.6619612e-05 -2.3382686e-05 -235.58488 0 665500 -235.58488 -235.58488 -6.6003347e-09 1.0030572e-07 -1.17979e-07 -2.1277231e-09 -235.58488 0 665511 -235.58488 -235.58488 7.8064328e-08 -3.6469602e-08 1.3386057e-07 1.3680201e-07 -235.58488 0 Loop time of 16.5362 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.581067874 -235.584879009 -235.584879009 Force two-norm initial, final = 0.895132 4.26398e-10 Force max component initial, final = 0.838367 2.9797e-10 Final line search alpha, max atom move = 1 2.9797e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.543 | 14.543 | 14.543 | 0.0 | 87.95 Neigh | 0.84556 | 0.84556 | 0.84556 | 0.0 | 5.11 Comm | 0.34054 | 0.34054 | 0.34054 | 0.0 | 2.06 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.01 Other | | 0.8039 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665511 -235.48202 -235.48202 104.35731 -132.042 18.817953 426.29597 -235.48202 0 665600 -235.48647 -235.48647 -2.308566 -0.92757098 2.9218142 -8.9199413 -235.48647 0 665700 -235.48656 -235.48656 1.3076604 2.2068471 2.0150659 -0.29893184 -235.48656 0 665800 -235.48657 -235.48657 -2.1540754 1.3210346 -4.0941084 -3.6891524 -235.48657 0 665900 -235.48658 -235.48658 1.1418252 2.2099081 0.88724783 0.3283196 -235.48658 0 666000 -235.48658 -235.48658 0.1055087 -0.10020839 -0.1280872 0.5448217 -235.48658 0 666100 -235.48658 -235.48658 0.20465332 0.16421494 0.29997161 0.14977339 -235.48658 0 666200 -235.48658 -235.48658 -0.006011525 0.025222399 -0.0023625277 -0.040894446 -235.48658 0 666300 -235.48658 -235.48658 -0.0054041515 0.0023245237 -0.017005146 -0.0015318321 -235.48658 0 666400 -235.48658 -235.48658 0.01745245 0.007726644 0.019238257 0.02539245 -235.48658 0 666500 -235.48658 -235.48658 0.00078721083 -0.00070595613 0.0037211636 -0.00065357498 -235.48658 0 666600 -235.48658 -235.48658 0.0027664642 0.0020822783 0.0022853923 0.0039317221 -235.48658 0 666700 -235.48658 -235.48658 2.0686031e-09 -3.7288363e-09 8.2289675e-09 1.705678e-09 -235.48658 0 666800 -235.48658 -235.48658 5.3785548e-10 1.26682e-09 -1.1014338e-09 1.4481802e-09 -235.48658 0 666848 -235.48658 -235.48658 -2.4146713e-10 -3.9706106e-10 -2.5772168e-10 -6.9618655e-11 -235.48658 0 Loop time of 27.201 on 1 procs for 1337 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.482024427 -235.486575789 -235.486575789 Force two-norm initial, final = 0.997812 1.63623e-12 Force max component initial, final = 0.928891 8.65641e-13 Final line search alpha, max atom move = 1 8.65641e-13 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.725 | 23.725 | 23.725 | 0.0 | 87.22 Neigh | 1.2103 | 1.2103 | 1.2103 | 0.0 | 4.45 Comm | 0.63128 | 0.63128 | 0.63128 | 0.0 | 2.32 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.020048 | 0.020048 | 0.020048 | 0.0 | 0.07 Other | | 1.613 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 182 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 : 666848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666848 -235.44062 -235.44062 47.12297 2.7289799 -53.657667 192.2976 -235.44062 0 666900 -235.44152 -235.44152 -1.9462151 16.48946 -17.265293 -5.0628115 -235.44152 0 667000 -235.44155 -235.44155 -1.6293342 -0.58868275 -1.6754339 -2.6238859 -235.44155 0 667100 -235.44155 -235.44155 0.0095337636 0.075824415 0.12838059 -0.17560372 -235.44155 0 667200 -235.44155 -235.44155 0.0077096888 -0.040388356 0.018766326 0.044751096 -235.44155 0 667300 -235.44155 -235.44155 -0.0097464344 -0.020292125 -0.0028934721 -0.0060537066 -235.44155 0 667400 -235.44155 -235.44155 0.00018829579 0.00066950804 0.00062711098 -0.00073173166 -235.44155 0 667500 -235.44155 -235.44155 -0.00079146115 0.0021167588 -0.0019150025 -0.0025761397 -235.44155 0 667600 -235.44155 -235.44155 -2.0342187e-07 3.0948917e-06 -5.5391747e-06 1.8340175e-06 -235.44155 0 667700 -235.44155 -235.44155 1.5997158e-08 -6.660702e-10 5.8488391e-08 -9.8308471e-09 -235.44155 0 667779 -235.44155 -235.44155 2.7359867e-09 4.4098975e-09 4.2140969e-09 -4.1603423e-10 -235.44155 0 Loop time of 18.6096 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4406205 -235.441554068 -235.441554068 Force two-norm initial, final = 0.446209 1.6543e-11 Force max component initial, final = 0.419131 9.61305e-12 Final line search alpha, max atom move = 1 9.61305e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.707 | 16.707 | 16.707 | 0.0 | 89.78 Neigh | 0.49567 | 0.49567 | 0.49567 | 0.0 | 2.66 Comm | 0.42626 | 0.42626 | 0.42626 | 0.0 | 2.29 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 0.02 Other | | 0.9776 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667779 -235.33291 -235.33291 112.21331 -135.83175 12.397434 460.07424 -235.33291 0 667800 -235.33732 -235.33732 7.2474633 7.3779586 12.78475 1.5796809 -235.33732 0 667900 -235.33797 -235.33797 0.098627203 3.3935007 -2.6612947 -0.43632432 -235.33797 0 668000 -235.33801 -235.33801 1.6505112 0.52720748 1.0709677 3.3533584 -235.33801 0 668100 -235.33802 -235.33802 0.45436264 0.69334585 0.46896222 0.20077985 -235.33802 0 668200 -235.33802 -235.33802 -0.13306665 -0.58074506 0.17369199 0.0078531283 -235.33802 0 668300 -235.33802 -235.33802 0.0046973547 0.052667198 0.024645239 -0.063220373 -235.33802 0 668400 -235.33802 -235.33802 -0.054892998 -0.034898551 0.042830654 -0.1726111 -235.33802 0 668500 -235.33802 -235.33802 0.14826298 0.15224064 0.11563232 0.176916 -235.33802 0 668600 -235.33802 -235.33802 8.0838884e-06 -5.0979717e-05 -0.00022359067 0.00029882205 -235.33802 0 668700 -235.33802 -235.33802 4.3748553e-06 -2.2704268e-06 5.3109533e-06 1.0084039e-05 -235.33802 0 668780 -235.33802 -235.33802 1.2740122e-06 1.6656956e-06 9.8124885e-07 1.175092e-06 -235.33802 0 Loop time of 20.5079 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33290873 -235.338016205 -235.338016205 Force two-norm initial, final = 1.07194 6.26196e-09 Force max component initial, final = 1.00291 3.63299e-09 Final line search alpha, max atom move = 1 3.63299e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.828 | 17.828 | 17.828 | 0.0 | 86.93 Neigh | 1.0768 | 1.0768 | 1.0768 | 0.0 | 5.25 Comm | 0.32239 | 0.32239 | 0.32239 | 0.0 | 1.57 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 0.01 Other | | 1.277 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 668780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668780 -235.23667 -235.23667 105.62479 -133.57662 14.853521 435.59747 -235.23667 0 668800 -235.24058 -235.24058 -8.9262957 -21.021899 8.0948223 -13.85181 -235.24058 0 668900 -235.24115 -235.24115 3.7842376 9.058675 -1.4487654 3.742803 -235.24115 0 669000 -235.24117 -235.24117 -1.1622639 -0.20493756 -2.0277918 -1.2540623 -235.24117 0 669100 -235.24117 -235.24117 0.47124159 0.77576767 0.10088633 0.53707078 -235.24117 0 669200 -235.24117 -235.24117 0.027150745 0.035722533 0.011664754 0.034064948 -235.24117 0 669300 -235.24117 -235.24117 -0.0030697387 -0.0047536617 -0.002200338 -0.0022552163 -235.24117 0 669400 -235.24117 -235.24117 7.8391512e-05 0.00010993688 3.4700596e-06 0.0001217676 -235.24117 0 669500 -235.24117 -235.24117 -1.1056596e-08 -3.8319439e-06 -3.633112e-06 7.4318861e-06 -235.24117 0 669600 -235.24117 -235.24117 2.7685112e-08 1.1465658e-07 -3.5297034e-08 3.6957921e-09 -235.24117 0 669677 -235.24117 -235.24117 -1.830964e-09 -9.3276651e-10 -1.9605805e-09 -2.599545e-09 -235.24117 0 Loop time of 18.1043 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 = -235.236672207 -235.241173456 -235.241173456 Force two-norm initial, final = 1.01803 7.94064e-12 Force max component initial, final = 0.949857 5.66792e-12 Final line search alpha, max atom move = 1 5.66792e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.9 | 15.9 | 15.9 | 0.0 | 87.83 Neigh | 0.79828 | 0.79828 | 0.79828 | 0.0 | 4.41 Comm | 0.40632 | 0.40632 | 0.40632 | 0.0 | 2.24 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.051322 | 0.051322 | 0.051322 | 0.0 | 0.28 Other | | 0.9477 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 107 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669677 -235.15143 -235.15143 95.021753 -123.09386 15.755332 392.40379 -235.15143 0 669700 -235.1546 -235.1546 -53.833347 -50.594383 -92.473026 -18.432633 -235.1546 0 669800 -235.15501 -235.15501 -0.69112706 -1.3161634 -0.10623481 -0.65098303 -235.15501 0 669900 -235.15502 -235.15502 0.0085053378 -0.23675701 0.034287148 0.22798588 -235.15502 0 670000 -235.15502 -235.15502 -0.48168115 -0.49490997 -0.41279792 -0.53733556 -235.15502 0 670100 -235.15502 -235.15502 -0.040331586 -0.046660157 0.019863606 -0.094198207 -235.15502 0 670200 -235.15502 -235.15502 -0.034346394 -0.080439517 -0.032078562 0.0094788971 -235.15502 0 670300 -235.15502 -235.15502 -0.048908395 0.07991451 -0.12129806 -0.10534164 -235.15502 0 670400 -235.15502 -235.15502 0.0097863146 0.024716928 -0.028254599 0.032896615 -235.15502 0 670500 -235.15502 -235.15502 -0.0001148882 -0.00029667734 -6.7285228e-05 1.9297959e-05 -235.15502 0 670529 -235.15502 -235.15502 9.7502036e-06 -0.00055693173 0.00015895131 0.00042723104 -235.15502 0 Loop time of 17.3394 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.151430838 -235.155023793 -235.155023793 Force two-norm initial, final = 0.918818 1.77126e-06 Force max component initial, final = 0.855934 1.21536e-06 Final line search alpha, max atom move = 1 1.21536e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.308 | 15.308 | 15.308 | 0.0 | 88.28 Neigh | 0.7075 | 0.7075 | 0.7075 | 0.0 | 4.08 Comm | 0.4084 | 0.4084 | 0.4084 | 0.0 | 2.36 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0026057 | 0.0026057 | 0.0026057 | 0.0 | 0.02 Other | | 0.9124 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 670529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670529 -235.0797 -235.0797 80.203223 -106.88468 14.526339 332.96802 -235.0797 0 670600 -235.08221 -235.08221 -1.7419381 -2.1660447 -0.17406159 -2.885708 -235.08221 0 670700 -235.08227 -235.08227 -0.1090657 -0.3406266 -0.20250157 0.21593107 -235.08227 0 670800 -235.08227 -235.08227 0.24644559 0.56817975 0.16259189 0.0085651362 -235.08227 0 670900 -235.08227 -235.08227 0.0087107167 0.0086192735 0.064529934 -0.047017057 -235.08227 0 671000 -235.08227 -235.08227 0.0035222047 0.0096715353 -0.0082910938 0.0091861727 -235.08227 0 671099 -235.08227 -235.08227 -0.00086909159 -0.007959957 0.00030598196 0.0050467003 -235.08227 0 Loop time of 11.5815 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 = -235.079698068 -235.082273122 -235.082273122 Force two-norm initial, final = 0.781324 2.51937e-05 Force max component initial, final = 0.726495 1.73742e-05 Final line search alpha, max atom move = 1 1.73742e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 87.50 Neigh | 0.48472 | 0.48472 | 0.48472 | 0.0 | 4.19 Comm | 0.34975 | 0.34975 | 0.34975 | 0.0 | 3.02 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.02 Other | | 0.6115 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 671099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671099 -235.0231 -235.0231 63.972723 -85.42124 12.208459 265.13095 -235.0231 0 671100 -235.02321 -235.02321 -41.895179 -56.923046 -29.860219 -38.902274 -235.02321 0 671200 -235.02471 -235.02471 0.065259729 0.43682139 1.4322009 -1.6732431 -235.02471 0 671300 -235.02472 -235.02472 -1.2496813 -1.8743801 -0.87901968 -0.99564395 -235.02472 0 671400 -235.02472 -235.02472 -0.074568193 -0.580212 0.039074644 0.31743278 -235.02472 0 671500 -235.02472 -235.02472 0.027400187 0.015631082 0.024792578 0.041776902 -235.02472 0 671600 -235.02472 -235.02472 0.010415359 -0.014254917 -0.011960663 0.057461658 -235.02472 0 671700 -235.02472 -235.02472 0.0029515655 -0.017476809 0.024316372 0.0020151335 -235.02472 0 671800 -235.02472 -235.02472 -0.011647803 -0.0034418327 -0.0020239203 -0.029477655 -235.02472 0 671900 -235.02472 -235.02472 -0.00028602396 -0.0030124536 0.001688397 0.00046598474 -235.02472 0 672000 -235.02472 -235.02472 -9.5034405e-06 -7.6816739e-05 8.2467793e-05 -3.4161375e-05 -235.02472 0 672019 -235.02472 -235.02472 1.4697839e-06 -1.6599764e-05 -5.7116624e-06 2.6720778e-05 -235.02472 0 Loop time of 18.5628 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.023098512 -235.024723439 -235.024723439 Force two-norm initial, final = 0.622328 8.86277e-08 Force max component initial, final = 0.578625 5.8313e-08 Final line search alpha, max atom move = 1 5.8313e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.62 | 16.62 | 16.62 | 0.0 | 89.53 Neigh | 0.66998 | 0.66998 | 0.66998 | 0.0 | 3.61 Comm | 0.33466 | 0.33466 | 0.33466 | 0.0 | 1.80 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.0027955 | 0.0027955 | 0.0027955 | 0.0 | 0.02 Other | | 0.935 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672019 -234.98266 -234.98266 45.413415 -62.584947 9.1626168 189.66257 -234.98266 0 672100 -234.98348 -234.98348 1.1701589 4.6572391 -0.090988801 -1.0557737 -234.98348 0 672200 -234.9835 -234.9835 0.1027534 0.38752759 0.013069747 -0.092337142 -234.9835 0 672300 -234.9835 -234.9835 -0.40173612 -0.34741125 -0.64976653 -0.20803057 -234.9835 0 672400 -234.9835 -234.9835 -0.027359031 -0.061163092 0.04505441 -0.065968412 -234.9835 0 672500 -234.9835 -234.9835 -0.050595242 -0.11183934 -0.033342189 -0.0066041991 -234.9835 0 672600 -234.9835 -234.9835 -0.0047066804 -0.081065118 0.014131755 0.052813323 -234.9835 0 672700 -234.9835 -234.9835 0.0044215678 -0.0030888844 0.0053465082 0.01100708 -234.9835 0 672800 -234.9835 -234.9835 5.6052287e-05 -0.00012665366 0.00019373661 0.00010107391 -234.9835 0 672900 -234.9835 -234.9835 4.9279142e-07 -1.5010489e-06 -1.8343552e-06 4.8137784e-06 -234.9835 0 672999 -234.9835 -234.9835 -3.0727404e-09 2.0568694e-09 -1.4950225e-08 3.6751341e-09 -234.9835 0 Loop time of 19.6995 on 1 procs for 980 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.982662547 -234.983501992 -234.983501992 Force two-norm initial, final = 0.446289 3.67314e-11 Force max component initial, final = 0.414004 3.26375e-11 Final line search alpha, max atom move = 1 3.26375e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.611 | 17.611 | 17.611 | 0.0 | 89.40 Neigh | 0.6084 | 0.6084 | 0.6084 | 0.0 | 3.09 Comm | 0.36331 | 0.36331 | 0.36331 | 0.0 | 1.84 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0028384 | 0.0028384 | 0.0028384 | 0.0 | 0.01 Other | | 1.113 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672999 -234.95895 -234.95895 26.865974 -36.830384 5.3218671 112.10644 -234.95895 0 673000 -234.95897 -234.95897 -17.637947 -23.896828 -12.398754 -16.618259 -234.95897 0 673100 -234.95924 -234.95924 -0.26869924 -0.36375124 -0.19531132 -0.24703515 -234.95924 0 673200 -234.95925 -234.95925 -0.19647919 -0.45497164 -0.71709857 0.58263263 -234.95925 0 673300 -234.95925 -234.95925 0.047235564 -0.016655184 -0.15990335 0.31826523 -234.95925 0 673400 -234.95925 -234.95925 0.082742737 -0.013887172 -0.056242354 0.31835774 -234.95925 0 673500 -234.95925 -234.95925 -0.059737184 -0.06336976 -0.015928417 -0.099913375 -234.95925 0 673600 -234.95925 -234.95925 -0.00092839968 -0.0031707775 -0.0038987125 0.004284291 -234.95925 0 673683 -234.95925 -234.95925 -0.0003836711 -0.00047672312 -0.002520498 0.0018462078 -234.95925 0 Loop time of 13.6023 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.958946725 -234.95924705 -234.95924705 Force two-norm initial, final = 0.263754 7.04495e-06 Force max component initial, final = 0.244747 5.50301e-06 Final line search alpha, max atom move = 1 5.50301e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 90.72 Neigh | 0.23274 | 0.23274 | 0.23274 | 0.0 | 1.71 Comm | 0.29003 | 0.29003 | 0.29003 | 0.0 | 2.13 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.034684 | 0.034684 | 0.034684 | 0.0 | 0.25 Other | | 0.705 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 37 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 : 673683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673683 -234.95225 -234.95225 7.1301043 -11.198248 1.4412176 31.147344 -234.95225 0 673700 -234.95228 -234.95228 1.5584285 3.2970873 -5.0906025 6.4688006 -234.95228 0 673800 -234.95229 -234.95229 0.056879894 0.047011126 0.064933589 0.058694968 -234.95229 0 673900 -234.95229 -234.95229 0.020861463 0.048131552 0.025269345 -0.010816507 -234.95229 0 674000 -234.95229 -234.95229 -0.0056105667 -0.0049814792 0.0026573946 -0.014507616 -234.95229 0 674100 -234.95229 -234.95229 -0.0039976613 0.0032041927 0.0013406936 -0.01653787 -234.95229 0 674190 -234.95229 -234.95229 -0.0064912994 -0.0039873231 -0.0048990416 -0.010587534 -234.95229 0 Loop time of 10.022 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.952250723 -234.952285412 -234.952285412 Force two-norm initial, final = 0.0747637 2.69671e-05 Force max component initial, final = 0.0680056 2.31162e-05 Final line search alpha, max atom move = 1 2.31162e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3085 | 9.3085 | 9.3085 | 0.0 | 92.88 Neigh | 0.085599 | 0.085599 | 0.085599 | 0.0 | 0.85 Comm | 0.17211 | 0.17211 | 0.17211 | 0.0 | 1.72 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.02 Other | | 0.4539 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674190 -234.96264 -234.96264 -11.649216 15.29861 -2.3773475 -47.868911 -234.96264 0 674200 -234.96268 -234.96268 19.861265 4.1301325 31.175637 24.278027 -234.96268 0 674300 -234.9627 -234.9627 -0.82526761 0.22459295 -0.97919931 -1.7211965 -234.9627 0 674400 -234.9627 -234.9627 0.054652083 -0.32268913 0.28515254 0.20149284 -234.9627 0 674500 -234.9627 -234.9627 0.21583981 0.11113896 0.35219091 0.18418957 -234.9627 0 674600 -234.9627 -234.9627 0.0051641958 -0.034060585 0.03618398 0.013369193 -234.9627 0 674700 -234.9627 -234.9627 0.00095071876 0.0046520986 -0.0020585603 0.00025861801 -234.9627 0 674800 -234.9627 -234.9627 0.0088568668 0.0065221157 0.016397971 0.0036505133 -234.9627 0 674900 -234.9627 -234.9627 0.0020773307 0.0058361401 -0.001745667 0.0021415191 -234.9627 0 675000 -234.9627 -234.9627 1.2644589e-05 2.8586431e-05 -5.6291009e-08 9.4036259e-06 -234.9627 0 675068 -234.9627 -234.9627 2.7253266e-08 2.4104302e-08 5.5969901e-08 1.6855961e-09 -234.9627 0 Loop time of 17.2586 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.962635098 -234.96269941 -234.96269941 Force two-norm initial, final = 0.112716 1.34742e-10 Force max component initial, final = 0.104517 1.22201e-10 Final line search alpha, max atom move = 1 1.22201e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.685 | 15.685 | 15.685 | 0.0 | 90.88 Neigh | 0.22403 | 0.22403 | 0.22403 | 0.0 | 1.30 Comm | 0.39782 | 0.39782 | 0.39782 | 0.0 | 2.31 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0025585 | 0.0025585 | 0.0025585 | 0.0 | 0.01 Other | | 0.9483 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 675068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675068 -234.98997 -234.98997 -30.336626 40.615673 -6.4579617 -125.16759 -234.98997 0 675100 -234.99032 -234.99032 -0.29899888 -1.9029733 6.0739885 -5.0680118 -234.99032 0 675200 -234.99035 -234.99035 0.36643051 0.68533032 0.27988435 0.13407687 -234.99035 0 675300 -234.99035 -234.99035 -0.11697116 -0.1919296 0.10181382 -0.2607977 -234.99035 0 675400 -234.99035 -234.99035 -0.22690012 -0.25097116 -0.24069357 -0.18903563 -234.99035 0 675500 -234.99035 -234.99035 -0.0014115076 0.031549964 -0.010462714 -0.025321773 -234.99035 0 675600 -234.99035 -234.99035 -0.001334379 -0.010644542 -0.019101009 0.025742414 -234.99035 0 675700 -234.99035 -234.99035 -0.0013382082 0.0012057076 0.0017015616 -0.0069218937 -234.99035 0 675800 -234.99035 -234.99035 0.00061026241 0.00064006672 0.00068461016 0.00050611034 -234.99035 0 675900 -234.99035 -234.99035 -3.0553964e-08 2.8686254e-08 -9.315626e-08 -2.7191885e-08 -234.99035 0 676000 -234.99035 -234.99035 1.9985179e-08 3.1597304e-08 1.7294688e-08 1.1063546e-08 -234.99035 0 676011 -234.99035 -234.99035 -4.6096541e-09 -1.1022215e-08 -2.1900666e-09 -6.1668053e-10 -234.99035 0 Loop time of 18.6931 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.989969456 -234.990351099 -234.990351099 Force two-norm initial, final = 0.294105 2.58635e-11 Force max component initial, final = 0.273281 2.40615e-11 Final line search alpha, max atom move = 1 2.40615e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 90.82 Neigh | 0.39208 | 0.39208 | 0.39208 | 0.0 | 2.10 Comm | 0.33986 | 0.33986 | 0.33986 | 0.0 | 1.82 Output | 0.016747 | 0.016747 | 0.016747 | 0.0 | 0.09 Modify | 0.0025897 | 0.0025897 | 0.0025897 | 0.0 | 0.01 Other | | 0.9655 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 676011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676011 -235.03393 -235.03393 -47.249147 64.660471 -9.1430584 -197.26485 -235.03393 0 676100 -235.03486 -235.03486 -3.2490812 -0.44857871 -3.1788675 -6.1197974 -235.03486 0 676200 -235.03488 -235.03488 2.0140716 3.1380402 1.4359318 1.4682426 -235.03488 0 676300 -235.03488 -235.03488 0.15217497 -0.10133925 0.48085598 0.07700818 -235.03488 0 676400 -235.03488 -235.03488 0.0080832193 -0.010932968 -0.047411489 0.082594115 -235.03488 0 676500 -235.03488 -235.03488 -0.1730959 -0.092451947 -0.2267716 -0.20006417 -235.03488 0 676600 -235.03488 -235.03488 -0.085022279 -0.049315907 -0.15872306 -0.047027867 -235.03488 0 676700 -235.03488 -235.03488 -0.045417879 -0.012247213 -0.060302581 -0.063703844 -235.03488 0 676800 -235.03488 -235.03488 -0.03808955 -0.062863901 0.013803757 -0.065208506 -235.03488 0 676900 -235.03488 -235.03488 -8.0935481e-05 6.4148763e-06 0.00031481961 -0.00056404093 -235.03488 0 677000 -235.03488 -235.03488 -1.6594065e-05 -1.1537712e-05 -2.4726107e-05 -1.3518374e-05 -235.03488 0 677100 -235.03488 -235.03488 -1.3727175e-07 -2.8044223e-07 -2.6441899e-07 1.3304597e-07 -235.03488 0 677181 -235.03488 -235.03488 1.117021e-10 4.3191325e-08 -1.7309964e-08 -2.5546256e-08 -235.03488 0 Loop time of 23.9586 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.033934193 -235.0348849 -235.0348849 Force two-norm initial, final = 0.463812 1.16741e-10 Force max component initial, final = 0.430649 9.42693e-11 Final line search alpha, max atom move = 1 9.42693e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.903 | 20.903 | 20.903 | 0.0 | 87.25 Neigh | 1.0719 | 1.0719 | 1.0719 | 0.0 | 4.47 Comm | 0.59985 | 0.59985 | 0.59985 | 0.0 | 2.50 Output | 0.016839 | 0.016839 | 0.016839 | 0.0 | 0.07 Modify | 0.0034351 | 0.0034351 | 0.0034351 | 0.0 | 0.01 Other | | 1.363 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 158 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 : 677181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677181 -235.09385 -235.09385 -64.289149 85.003408 -11.927135 -265.94372 -235.09385 0 677200 -235.09534 -235.09534 25.384145 10.532153 19.894873 45.725409 -235.09534 0 677300 -235.09557 -235.09557 0.98657873 9.2791592 -4.7979826 -1.5214404 -235.09557 0 677400 -235.09559 -235.09559 -1.4968965 -1.4427783 -1.5745201 -1.4733913 -235.09559 0 677500 -235.09559 -235.09559 0.06325482 -0.06723182 0.011382548 0.24561373 -235.09559 0 677600 -235.09559 -235.09559 0.00063496317 0.0012336202 0.00040813886 0.00026313042 -235.09559 0 677700 -235.09559 -235.09559 0.00030824722 -0.010360492 0.0049578297 0.0063274043 -235.09559 0 677800 -235.09559 -235.09559 2.4698091e-05 3.586154e-05 1.4382329e-05 2.3850404e-05 -235.09559 0 677900 -235.09559 -235.09559 3.1681817e-08 -6.7690686e-07 5.3286052e-07 2.390918e-07 -235.09559 0 678000 -235.09559 -235.09559 4.5525504e-08 2.4795977e-08 6.023226e-08 5.1548274e-08 -235.09559 0 678034 -235.09559 -235.09559 -4.3122714e-09 -2.5810832e-09 -4.9239978e-09 -5.431733e-09 -235.09559 0 Loop time of 17.2885 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 = -235.093852693 -235.095590536 -235.095590536 Force two-norm initial, final = 0.623683 1.80767e-11 Force max component initial, final = 0.580492 1.18568e-11 Final line search alpha, max atom move = 1 1.18568e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.339 | 15.339 | 15.339 | 0.0 | 88.73 Neigh | 0.66624 | 0.66624 | 0.66624 | 0.0 | 3.85 Comm | 0.41823 | 0.41823 | 0.41823 | 0.0 | 2.42 Output | 0.016797 | 0.016797 | 0.016797 | 0.0 | 0.10 Modify | 0.018696 | 0.018696 | 0.018696 | 0.0 | 0.11 Other | | 0.829 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 96 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 : 678034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678034 -235.16855 -235.16855 -78.494666 103.29573 -14.046077 -324.73365 -235.16855 0 678100 -235.17112 -235.17112 -3.822295 -22.70645 7.9638005 3.2757642 -235.17112 0 678200 -235.1712 -235.1712 -0.1396672 -1.6901261 1.5881868 -0.31706233 -235.1712 0 678300 -235.1712 -235.1712 -0.14418059 0.79093269 -0.2309067 -0.99256777 -235.1712 0 678400 -235.1712 -235.1712 -0.10487557 -0.022737798 -0.18998928 -0.10189964 -235.1712 0 678500 -235.1712 -235.1712 -0.0020879607 -0.0058782672 0.00163667 -0.0020222851 -235.1712 0 678600 -235.1712 -235.1712 -1.3041872e-05 -2.1822438e-05 -7.3255024e-06 -9.9776762e-06 -235.1712 0 678700 -235.1712 -235.1712 -1.2131693e-07 4.1325547e-07 -1.0920143e-07 -6.6800484e-07 -235.1712 0 678800 -235.1712 -235.1712 -3.2386213e-09 -4.3861965e-09 -9.4151341e-09 4.0854667e-09 -235.1712 0 678852 -235.1712 -235.1712 5.6761475e-10 9.3371358e-10 8.6892935e-10 -9.979869e-11 -235.1712 0 Loop time of 16.7671 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.168554002 -235.171204813 -235.171204813 Force two-norm initial, final = 0.761315 3.11939e-12 Force max component initial, final = 0.708668 2.03685e-12 Final line search alpha, max atom move = 1 2.03685e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 87.22 Neigh | 0.73913 | 0.73913 | 0.73913 | 0.0 | 4.41 Comm | 0.48238 | 0.48238 | 0.48238 | 0.0 | 2.88 Output | 0.01666 | 0.01666 | 0.01666 | 0.0 | 0.10 Modify | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.01 Other | | 0.9031 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678852 -235.25616 -235.25616 -90.526643 116.60968 -14.372349 -373.81726 -235.25616 0 678900 -235.25959 -235.25959 13.003412 14.052146 20.938592 4.019497 -235.25959 0 679000 -235.25974 -235.25974 -1.3953278 -1.3472373 -1.0456826 -1.7930636 -235.25974 0 679100 -235.25975 -235.25975 0.22928784 0.26137818 0.90430777 -0.47782243 -235.25975 0 679200 -235.25975 -235.25975 0.061321498 0.36386856 0.081122695 -0.26102676 -235.25975 0 679300 -235.25975 -235.25975 -0.080679113 -0.28784008 -0.074540545 0.12034328 -235.25975 0 679400 -235.25975 -235.25975 -0.0084974302 -0.022331827 0.0062759882 -0.0094364519 -235.25975 0 679500 -235.25975 -235.25975 0.023300699 0.056107564 -0.015080782 0.028875317 -235.25975 0 679600 -235.25975 -235.25975 0.017987311 0.018726914 0.020370425 0.014864593 -235.25975 0 679700 -235.25975 -235.25975 -0.0012459125 -0.0022359963 -0.0023428549 0.00084111373 -235.25975 0 679736 -235.25975 -235.25975 -0.00015701264 -0.00015668355 -0.00015740618 -0.00015694818 -235.25975 0 Loop time of 18.2712 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256161999 -235.259750206 -235.259750206 Force two-norm initial, final = 0.874815 8.33048e-07 Force max component initial, final = 0.815576 3.4335e-07 Final line search alpha, max atom move = 1 3.4335e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.897 | 15.897 | 15.897 | 0.0 | 87.01 Neigh | 1.0337 | 1.0337 | 1.0337 | 0.0 | 5.66 Comm | 0.36458 | 0.36458 | 0.36458 | 0.0 | 2.00 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.035286 | 0.035286 | 0.035286 | 0.0 | 0.19 Other | | 0.94 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 679736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679736 -235.3539 -235.3539 -99.407589 123.93072 -13.364742 -408.78875 -235.3539 0 679800 -235.35818 -235.35818 15.964766 -5.4806571 43.465017 9.9099383 -235.35818 0 679900 -235.35829 -235.35829 -0.44699008 -0.46059791 -0.63318899 -0.24718332 -235.35829 0 680000 -235.35829 -235.35829 -0.43120827 -0.27406738 -0.24169377 -0.77786366 -235.35829 0 680100 -235.35829 -235.35829 -1.0494617 -1.6736729 -1.1540852 -0.320627 -235.35829 0 680200 -235.35829 -235.35829 -0.0098825598 0.023685456 -0.017453816 -0.035879319 -235.35829 0 680300 -235.35829 -235.35829 -0.015341313 -0.030595209 -0.015314988 -0.00011374098 -235.35829 0 680400 -235.35829 -235.35829 0.00038359194 0.0026566523 0.00032345859 -0.0018293351 -235.35829 0 680500 -235.35829 -235.35829 -0.0016938579 -0.0016458092 -0.0016070986 -0.001828666 -235.35829 0 680600 -235.35829 -235.35829 -2.1877508e-09 -1.0563968e-08 8.9008619e-09 -4.9001467e-09 -235.35829 0 680637 -235.35829 -235.35829 -1.5369718e-08 -1.578351e-08 -1.8505239e-08 -1.1820405e-08 -235.35829 0 Loop time of 18.1679 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353903583 -235.35828645 -235.35828645 Force two-norm initial, final = 0.954318 6.1701e-11 Force max component initial, final = 0.891617 4.03532e-11 Final line search alpha, max atom move = 1 4.03532e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.27 | 16.27 | 16.27 | 0.0 | 89.55 Neigh | 0.52727 | 0.52727 | 0.52727 | 0.0 | 2.90 Comm | 0.36762 | 0.36762 | 0.36762 | 0.0 | 2.02 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.002763 | 0.002763 | 0.002763 | 0.0 | 0.02 Other | | 1 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680637 -235.45767 -235.45767 -104.38422 123.49461 -10.42063 -426.22666 -235.45767 0 680700 -235.46237 -235.46237 -1.9817058 3.4587975 -7.715103 -1.6888117 -235.46237 0 680800 -235.46252 -235.46252 -1.6101422 2.4891086 -10.683763 3.3642281 -235.46252 0 680900 -235.46253 -235.46253 2.4256765 5.0024089 1.0912247 1.1833959 -235.46253 0 681000 -235.46253 -235.46253 0.10228518 -2.4635401 0.5909985 2.1793972 -235.46253 0 681100 -235.46253 -235.46253 -0.082579433 0.091132391 -0.12477951 -0.21409118 -235.46253 0 681200 -235.46253 -235.46253 0.23055214 0.132878 0.20286781 0.35591061 -235.46253 0 681300 -235.46253 -235.46253 0.080863845 0.06847218 0.16263535 0.011484004 -235.46253 0 681400 -235.46253 -235.46253 0.024508577 0.026727881 0.018389042 0.028408808 -235.46253 0 681500 -235.46253 -235.46253 1.4611313e-06 9.7550974e-06 -2.0326473e-05 1.495477e-05 -235.46253 0 681598 -235.46253 -235.46253 -2.1370504e-08 -4.3489536e-09 2.3733607e-08 -8.3496164e-08 -235.46253 0 Loop time of 20.0411 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457674636 -235.462533107 -235.462533107 Force two-norm initial, final = 0.991377 1.90833e-10 Force max component initial, final = 0.929362 1.82083e-10 Final line search alpha, max atom move = 1 1.82083e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.326 | 17.326 | 17.326 | 0.0 | 86.45 Neigh | 1.1979 | 1.1979 | 1.1979 | 0.0 | 5.98 Comm | 0.51659 | 0.51659 | 0.51659 | 0.0 | 2.58 Output | 0.016784 | 0.016784 | 0.016784 | 0.0 | 0.08 Modify | 0.0028594 | 0.0028594 | 0.0028594 | 0.0 | 0.01 Other | | 0.981 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 166 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 : 681598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681598 -235.56191 -235.56191 -102.26915 114.93273 -3.8787748 -417.86141 -235.56191 0 681600 -235.56222 -235.56222 -51.854187 -76.591366 -69.585623 -9.3855724 -235.56222 0 681700 -235.56664 -235.56664 4.6960387 4.5388402 0.34303332 9.2062427 -235.56664 0 681800 -235.5667 -235.5667 -0.23811167 1.4828616 2.816084 -5.0132806 -235.5667 0 681900 -235.5667 -235.5667 -0.043905128 0.027103674 -0.1614416 0.0026225456 -235.5667 0 682000 -235.5667 -235.5667 -0.022599075 -0.031934349 -0.033189033 -0.0026738436 -235.5667 0 682100 -235.5667 -235.5667 -0.0048620512 -0.0061541377 -0.0010026405 -0.0074293753 -235.5667 0 682200 -235.5667 -235.5667 -0.00039166615 0.00026246175 0.00040833755 -0.0018457978 -235.5667 0 682300 -235.5667 -235.5667 2.0349029e-06 3.5503342e-06 2.7141785e-06 -1.5980388e-07 -235.5667 0 682370 -235.5667 -235.5667 2.6200089e-08 2.7415663e-08 1.8301269e-08 3.2883335e-08 -235.5667 0 Loop time of 16.0283 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.561905906 -235.566704446 -235.566704446 Force two-norm initial, final = 0.968479 2.23643e-10 Force max component initial, final = 0.910833 7.16883e-11 Final line search alpha, max atom move = 1 7.16883e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.126 | 14.126 | 14.126 | 0.0 | 88.13 Neigh | 0.90689 | 0.90689 | 0.90689 | 0.0 | 5.66 Comm | 0.23693 | 0.23693 | 0.23693 | 0.0 | 1.48 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 0.01 Other | | 0.7554 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 682370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682370 -235.65944 -235.65944 -94.676687 94.535773 5.1102657 -383.6761 -235.65944 0 682400 -235.66315 -235.66315 -25.178023 -7.4150407 -63.111479 -5.0075499 -235.66315 0 682500 -235.66354 -235.66354 -0.54774472 -0.28855305 -0.44580252 -0.90887858 -235.66354 0 682600 -235.66357 -235.66357 -0.37980496 -1.6015682 0.56689127 -0.10473793 -235.66357 0 682700 -235.66357 -235.66357 0.26355963 -0.83949923 1.2048773 0.42530078 -235.66357 0 682800 -235.66357 -235.66357 -0.019061431 0.0015593666 0.0097064574 -0.068450116 -235.66357 0 682900 -235.66357 -235.66357 -0.0019710483 -0.023323283 -0.0075228573 0.024932995 -235.66357 0 683000 -235.66357 -235.66357 0.092189475 0.10470509 0.0069987021 0.16486464 -235.66357 0 683100 -235.66357 -235.66357 -0.005774676 -0.052213799 0.046234371 -0.011344599 -235.66357 0 683118 -235.66357 -235.66357 -0.00098371789 -0.014309145 -0.00053755138 0.011895543 -235.66357 0 Loop time of 15.6501 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.659440487 -235.663569586 -235.663569586 Force two-norm initial, final = 0.883602 4.88323e-05 Force max component initial, final = 0.836066 3.11659e-05 Final line search alpha, max atom move = 1 3.11659e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.447 | 13.447 | 13.447 | 0.0 | 85.92 Neigh | 0.88736 | 0.88736 | 0.88736 | 0.0 | 5.67 Comm | 0.3056 | 0.3056 | 0.3056 | 0.0 | 1.95 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0022495 | 0.0022495 | 0.0022495 | 0.0 | 0.01 Other | | 1.008 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 683118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683118 -235.74208 -235.74208 -79.647203 63.636457 17.592506 -320.17057 -235.74208 0 683200 -235.74494 -235.74494 -1.7333372 -1.2191225 -4.1271119 0.14622277 -235.74494 0 683300 -235.745 -235.745 0.2160087 1.5249483 -0.40534239 -0.47157982 -235.745 0 683400 -235.745 -235.745 -0.22797752 -0.90106122 0.28447018 -0.067341528 -235.745 0 683500 -235.745 -235.745 0.00067601803 0.015482378 -0.02573447 0.012280146 -235.745 0 683600 -235.745 -235.745 0.015008721 0.056561437 0.034025302 -0.045560578 -235.745 0 683700 -235.745 -235.745 -0.0098683357 -0.0072451229 -0.0017632201 -0.020596664 -235.745 0 683800 -235.745 -235.745 -0.00055042255 -0.0029511219 0.00159793 -0.00029807584 -235.745 0 683900 -235.745 -235.745 4.4206814e-06 6.9860367e-06 6.2100352e-06 6.5972231e-08 -235.745 0 684000 -235.745 -235.745 2.2953953e-08 1.0891498e-07 -2.6214053e-08 -1.3839074e-08 -235.745 0 684046 -235.745 -235.745 1.542931e-10 8.9637008e-10 -4.4041095e-11 -3.8944968e-10 -235.745 0 Loop time of 18.982 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.742076831 -235.744996922 -235.744996922 Force two-norm initial, final = 0.731456 4.10633e-12 Force max component initial, final = 0.697494 1.952e-12 Final line search alpha, max atom move = 1 1.952e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.807 | 16.807 | 16.807 | 0.0 | 88.54 Neigh | 0.79634 | 0.79634 | 0.79634 | 0.0 | 4.20 Comm | 0.37724 | 0.37724 | 0.37724 | 0.0 | 1.99 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.018773 | 0.018773 | 0.018773 | 0.0 | 0.10 Other | | 0.9819 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 684046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684046 -235.80172 -235.80172 -57.148364 23.665423 32.623985 -227.7345 -235.80172 0 684100 -235.8031 -235.8031 -5.8229252 -12.850133 -13.79667 9.178028 -235.8031 0 684200 -235.8032 -235.8032 0.88277151 1.8744293 4.7870132 -4.013128 -235.8032 0 684300 -235.80323 -235.80323 0.23669773 0.085224755 0.4744856 0.15038283 -235.80323 0 684400 -235.80323 -235.80323 0.013949058 0.02596105 -0.0060092315 0.021895355 -235.80323 0 684500 -235.80323 -235.80323 -0.079752784 -0.23611429 0.11332917 -0.11647323 -235.80323 0 684600 -235.80323 -235.80323 -0.0050245268 0.017865568 -0.048499254 0.015560105 -235.80323 0 684700 -235.80323 -235.80323 0.03285765 0.15982214 -0.0075652058 -0.053683986 -235.80323 0 684800 -235.80323 -235.80323 0.03058577 -0.0034716475 -0.0078950749 0.10312403 -235.80323 0 684900 -235.80323 -235.80323 -8.358661e-06 -3.807905e-07 -1.3294969e-05 -1.1400223e-05 -235.80323 0 685000 -235.80323 -235.80323 -1.3875755e-06 -2.6312432e-06 1.1147264e-06 -2.6462097e-06 -235.80323 0 685100 -235.80323 -235.80323 1.0657615e-07 4.0236426e-08 1.6849851e-07 1.1099351e-07 -235.80323 0 685200 -235.80323 -235.80323 -1.363942e-09 -1.0988499e-09 3.9644645e-10 -3.3894226e-09 -235.80323 0 685300 -235.80323 -235.80323 -4.691277e-10 -9.3681129e-10 1.0996271e-10 -5.8053452e-10 -235.80323 0 685307 -235.80323 -235.80323 -2.4842639e-09 -2.9177869e-09 -6.141482e-11 -4.4735899e-09 -235.80323 0 Loop time of 26.6179 on 1 procs for 1261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.801721015 -235.803226111 -235.803226111 Force two-norm initial, final = 0.517937 1.17481e-11 Force max component initial, final = 0.496013 9.74467e-12 Final line search alpha, max atom move = 1 9.74467e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.548 | 22.548 | 22.548 | 0.0 | 84.71 Neigh | 1.9357 | 1.9357 | 1.9357 | 0.0 | 7.27 Comm | 0.52973 | 0.52973 | 0.52973 | 0.0 | 1.99 Output | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.00 Modify | 0.052361 | 0.052361 | 0.052361 | 0.0 | 0.20 Other | | 1.551 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 274 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 : 685307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685307 -235.83221 -235.83221 -28.966994 -22.648866 49.802424 -114.05454 -235.83221 0 685400 -235.83262 -235.83262 -0.0064108376 -0.810277 0.41593264 0.37511184 -235.83262 0 685500 -235.83262 -235.83262 -0.3709284 -0.26068417 0.28542428 -1.1375253 -235.83262 0 685600 -235.83263 -235.83263 -0.014845914 -0.062491182 0.017396538 0.00055690173 -235.83263 0 685700 -235.83263 -235.83263 -0.030780953 -0.1258088 -0.06594821 0.099414149 -235.83263 0 685800 -235.83263 -235.83263 -0.0045981367 0.015182237 -0.0029485914 -0.026028056 -235.83263 0 685883 -235.83263 -235.83263 -0.0071451858 -0.028494211 -0.024060452 0.031119105 -235.83263 0 Loop time of 11.6527 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.832214704 -235.832625043 -235.832625043 Force two-norm initial, final = 0.282616 0.000118676 Force max component initial, final = 0.248377 6.77719e-05 Final line search alpha, max atom move = 1 6.77719e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 89.97 Neigh | 0.34164 | 0.34164 | 0.34164 | 0.0 | 2.93 Comm | 0.18892 | 0.18892 | 0.18892 | 0.0 | 1.62 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.02 Other | | 0.6362 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 685883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685883 -235.83121 -235.83121 1.4624637 -68.691947 65.541751 7.5375875 -235.83121 0 685900 -235.83126 -235.83126 -5.5369002 -10.379498 1.1142797 -7.3454824 -235.83126 0 686000 -235.83126 -235.83126 0.18120327 -0.74134819 0.29313837 0.99181964 -235.83126 0 686100 -235.83126 -235.83126 0.026620894 0.11324889 0.23961514 -0.27300135 -235.83126 0 686200 -235.83126 -235.83126 0.097937914 -0.0067581789 0.049032994 0.25153893 -235.83126 0 686300 -235.83126 -235.83126 -0.084666176 -0.10011517 0.023958634 -0.17784199 -235.83126 0 686400 -235.83126 -235.83126 0.070215399 0.071313146 0.066741633 0.072591419 -235.83126 0 686500 -235.83126 -235.83126 0.032764343 0.02125724 -0.014929816 0.091965606 -235.83126 0 686600 -235.83126 -235.83126 0.0010947926 0.0012156098 0.00041129856 0.0016574696 -235.83126 0 686700 -235.83126 -235.83126 8.4931371e-06 1.9425662e-05 -1.2234791e-05 1.828854e-05 -235.83126 0 686800 -235.83126 -235.83126 -5.0856685e-08 8.4373399e-09 -8.3303923e-08 -7.7703472e-08 -235.83126 0 686849 -235.83126 -235.83126 7.21807e-09 1.2544925e-08 -3.7688902e-08 4.6798187e-08 -235.83126 0 Loop time of 18.902 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.831211901 -235.831264278 -235.831264278 Force two-norm initial, final = 0.208221 1.34315e-10 Force max component initial, final = 0.149579 1.01904e-10 Final line search alpha, max atom move = 1 1.01904e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.258 | 17.258 | 17.258 | 0.0 | 91.30 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.68 Comm | 0.55214 | 0.55214 | 0.55214 | 0.0 | 2.92 Output | 0.01687 | 0.01687 | 0.01687 | 0.0 | 0.09 Modify | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.01 Other | | 0.9436 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686849 -235.80104 -235.80104 30.630176 -109.69599 78.71384 122.87268 -235.80104 0 686900 -235.8015 -235.8015 1.5034568 -2.1202221 1.3936039 5.2369885 -235.8015 0 687000 -235.80151 -235.80151 0.86692405 -0.11049033 1.2749889 1.4362735 -235.80151 0 687100 -235.80151 -235.80151 -0.43424831 -0.39970793 -1.1822081 0.27917108 -235.80151 0 687200 -235.80151 -235.80151 -0.32446927 -0.30333066 -0.35213851 -0.31793863 -235.80151 0 687300 -235.80151 -235.80151 -0.011788279 0.072379665 -0.07325077 -0.034493732 -235.80151 0 687400 -235.80151 -235.80151 0.022553465 0.018374256 0.034997674 0.014288466 -235.80151 0 687500 -235.80151 -235.80151 -0.04686852 -0.1368419 -0.019885004 0.016121342 -235.80151 0 687600 -235.80151 -235.80151 -0.0005472622 0.0040480982 -0.0065046396 0.00081475479 -235.80151 0 687700 -235.80151 -235.80151 -0.00077067234 -0.00049765232 -0.00063943477 -0.0011749299 -235.80151 0 687800 -235.80151 -235.80151 -4.2754933e-05 -9.8541988e-07 -7.8536199e-05 -4.8743182e-05 -235.80151 0 687898 -235.80151 -235.80151 1.9296445e-08 -2.6799699e-07 -2.8435236e-07 6.1023868e-07 -235.80151 0 Loop time of 20.7922 on 1 procs for 1049 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.801037609 -235.80151271 -235.80151271 Force two-norm initial, final = 0.403013 2.11808e-09 Force max component initial, final = 0.267561 1.32874e-09 Final line search alpha, max atom move = 1 1.32874e-09 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.969 | 18.969 | 18.969 | 0.0 | 91.23 Neigh | 0.25758 | 0.25758 | 0.25758 | 0.0 | 1.24 Comm | 0.55795 | 0.55795 | 0.55795 | 0.0 | 2.68 Output | 0.016816 | 0.016816 | 0.016816 | 0.0 | 0.08 Modify | 0.0029712 | 0.0029712 | 0.0029712 | 0.0 | 0.01 Other | | 0.9878 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 687898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687898 -235.74793 -235.74793 52.982265 -141.89713 85.406331 215.43759 -235.74793 0 687900 -235.74806 -235.74806 15.786866 33.905356 22.317925 -8.8626822 -235.74806 0 688000 -235.74925 -235.74925 -0.63643337 -0.53421331 0.48400467 -1.8590915 -235.74925 0 688100 -235.74925 -235.74925 -0.0024227973 -0.0085764952 -0.014611042 0.015919145 -235.74925 0 688200 -235.74925 -235.74925 0.18640399 0.26543584 0.1467783 0.14699783 -235.74925 0 688300 -235.74925 -235.74925 -0.072130256 0.10058682 -0.15974089 -0.1572367 -235.74925 0 688400 -235.74925 -235.74925 -0.048440374 -0.035864603 -0.093624988 -0.015831531 -235.74925 0 688461 -235.74925 -235.74925 0.0090471096 0.013224029 0.0040326341 0.0098846663 -235.74925 0 Loop time of 11.5357 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 = -235.747925207 -235.749248353 -235.749248353 Force two-norm initial, final = 0.602673 4.53706e-05 Force max component initial, final = 0.469162 2.88097e-05 Final line search alpha, max atom move = 1 2.88097e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.18 | 10.18 | 10.18 | 0.0 | 88.25 Neigh | 0.51423 | 0.51423 | 0.51423 | 0.0 | 4.46 Comm | 0.29539 | 0.29539 | 0.29539 | 0.0 | 2.56 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.02 Other | | 0.544 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 688461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688461 -235.6801 -235.6801 68.843961 -160.24143 87.230237 279.54307 -235.6801 0 688500 -235.68211 -235.68211 3.6452056 7.0207637 -0.4824111 4.3972642 -235.68211 0 688600 -235.68222 -235.68222 0.12672158 0.79773501 -0.49149241 0.073922128 -235.68222 0 688700 -235.68222 -235.68222 0.22962804 0.90387265 -0.16572426 -0.049264275 -235.68222 0 688800 -235.68222 -235.68222 -0.048240872 -0.58903888 0.66300832 -0.21869206 -235.68222 0 688900 -235.68222 -235.68222 -0.1093138 -0.19103145 -0.17023867 0.033328717 -235.68222 0 689000 -235.68222 -235.68222 -0.20902454 -0.19523962 -0.070084373 -0.36174963 -235.68222 0 689100 -235.68222 -235.68222 0.045788023 0.044298848 0.03456175 0.058503469 -235.68222 0 689200 -235.68222 -235.68222 -0.028426972 -0.10061891 -0.00092947026 0.016267466 -235.68222 0 689300 -235.68222 -235.68222 -0.0076685258 0.0086215628 -0.0034302633 -0.028196877 -235.68222 0 689400 -235.68222 -235.68222 0.0003091774 -0.00019155403 -0.00054194057 0.0016610268 -235.68222 0 689500 -235.68222 -235.68222 0.00059709386 0.00058906556 0.00013143984 0.0010707762 -235.68222 0 689600 -235.68222 -235.68222 2.076342e-09 -4.1029266e-09 7.0131602e-09 3.3187925e-09 -235.68222 0 689700 -235.68222 -235.68222 5.5123299e-09 2.1132901e-08 -4.4639962e-09 -1.3191528e-10 -235.68222 0 689727 -235.68222 -235.68222 -1.6576644e-09 -2.6616858e-09 -3.1514161e-10 -1.9961658e-09 -235.68222 0 Loop time of 25.1835 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.680096749 -235.682223893 -235.682223893 Force two-norm initial, final = 0.741692 8.06255e-12 Force max component initial, final = 0.608847 5.79986e-12 Final line search alpha, max atom move = 1 5.79986e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.835 | 22.835 | 22.835 | 0.0 | 90.68 Neigh | 0.52607 | 0.52607 | 0.52607 | 0.0 | 2.09 Comm | 0.35508 | 0.35508 | 0.35508 | 0.0 | 1.41 Output | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.00 Modify | 0.019906 | 0.019906 | 0.019906 | 0.0 | 0.08 Other | | 1.446 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 689727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689727 -235.60583 -235.60583 77.018759 -165.39875 84.423891 312.03114 -235.60583 0 689800 -235.60835 -235.60835 -4.4492142 -9.9146921 -5.9907501 2.5577995 -235.60835 0 689900 -235.6084 -235.6084 0.59032229 0.6437012 -0.028240837 1.1555065 -235.6084 0 690000 -235.6084 -235.6084 0.086462142 -0.044311396 -0.042852074 0.3465499 -235.6084 0 690100 -235.6084 -235.6084 -0.096928273 -0.1342853 -0.13049252 -0.026007003 -235.6084 0 690200 -235.6084 -235.6084 -0.08184323 -0.22845109 0.092279458 -0.10935806 -235.6084 0 690300 -235.6084 -235.6084 0.0033358948 -0.026609476 0.054090329 -0.017473168 -235.6084 0 690400 -235.6084 -235.6084 -0.0095372288 -0.014637056 0.0053075744 -0.019282205 -235.6084 0 690500 -235.6084 -235.6084 -0.00019587409 7.834312e-05 -0.00025720647 -0.00040875893 -235.6084 0 690600 -235.6084 -235.6084 4.4541773e-06 5.0487718e-06 6.2809635e-06 2.0327965e-06 -235.6084 0 690700 -235.6084 -235.6084 2.5075763e-07 2.6194359e-07 2.1281951e-07 2.7750979e-07 -235.6084 0 690748 -235.6084 -235.6084 -1.4693689e-09 1.6091939e-10 -1.1808527e-10 -4.4509407e-09 -235.6084 0 Loop time of 20.4911 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.605832611 -235.608397339 -235.608397339 Force two-norm initial, final = 0.807451 1.3664e-11 Force max component initial, final = 0.679728 9.69474e-12 Final line search alpha, max atom move = 1 9.69474e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.269 | 18.269 | 18.269 | 0.0 | 89.15 Neigh | 0.62176 | 0.62176 | 0.62176 | 0.0 | 3.03 Comm | 0.39003 | 0.39003 | 0.39003 | 0.0 | 1.90 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.019178 | 0.019178 | 0.019178 | 0.0 | 0.09 Other | | 1.191 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690748 -235.53224 -235.53224 77.447653 -157.88254 77.039227 313.18628 -235.53224 0 690800 -235.53466 -235.53466 -6.1627545 -15.088895 -1.0559507 -2.3434183 -235.53466 0 690900 -235.53477 -235.53477 1.7690238 4.2422951 3.879562 -2.8147856 -235.53477 0 691000 -235.53478 -235.53478 0.30239194 0.5818392 0.3190159 0.0063207183 -235.53478 0 691100 -235.53478 -235.53478 0.32483217 0.0016183329 0.4859501 0.48692806 -235.53478 0 691200 -235.53478 -235.53478 -0.03222878 -0.017531428 0.033549384 -0.1127043 -235.53478 0 691300 -235.53478 -235.53478 0.025202765 0.028430444 -0.10440015 0.151578 -235.53478 0 691400 -235.53478 -235.53478 0.0020016079 0.0030066591 0.0024912926 0.00050687195 -235.53478 0 691500 -235.53478 -235.53478 5.9589291e-07 1.8688933e-05 -1.6423078e-05 -4.7817704e-07 -235.53478 0 691501 -235.53478 -235.53478 -0.00030307224 -0.00034260038 -0.00036397432 -0.00020264201 -235.53478 0 Loop time of 15.5139 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.532239757 -235.534777841 -235.534777841 Force two-norm initial, final = 0.799027 1.17644e-06 Force max component initial, final = 0.682383 7.93103e-07 Final line search alpha, max atom move = 1 7.93103e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.513 | 13.513 | 13.513 | 0.0 | 87.10 Neigh | 0.85453 | 0.85453 | 0.85453 | 0.0 | 5.51 Comm | 0.46544 | 0.46544 | 0.46544 | 0.0 | 3.00 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.018473 | 0.018473 | 0.018473 | 0.0 | 0.12 Other | | 0.6619 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 112 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 : 691501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691501 -235.4648 -235.4648 71.64017 -141.44247 66.245772 290.11721 -235.4648 0 691600 -235.46694 -235.46694 1.3942245 1.6096995 0.5912882 1.9816859 -235.46694 0 691700 -235.46695 -235.46695 0.019495326 0.25668608 -0.1549202 -0.043279896 -235.46695 0 691800 -235.46695 -235.46695 0.01395511 0.27922669 -0.27148861 0.034127251 -235.46695 0 691900 -235.46695 -235.46695 -0.72080162 -0.45492936 -0.84165798 -0.8658175 -235.46695 0 692000 -235.46695 -235.46695 -0.00275938 0.0088640056 0.0078431223 -0.024985268 -235.46695 0 692100 -235.46695 -235.46695 -5.2092289e-05 -0.0096478792 -0.0043523114 0.013843914 -235.46695 0 692200 -235.46695 -235.46695 0.00048749103 0.0029963367 0.0017164936 -0.0032503572 -235.46695 0 692300 -235.46695 -235.46695 1.8250326e-07 -1.5482789e-07 -2.0552688e-07 9.0786454e-07 -235.46695 0 692353 -235.46695 -235.46695 1.7811864e-06 2.5381351e-07 1.2564725e-06 3.8332732e-06 -235.46695 0 Loop time of 17 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464803474 -235.466951707 -235.466951707 Force two-norm initial, final = 0.733448 8.83777e-09 Force max component initial, final = 0.632252 8.35316e-09 Final line search alpha, max atom move = 1 8.35316e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.185 | 15.185 | 15.185 | 0.0 | 89.32 Neigh | 0.56515 | 0.56515 | 0.56515 | 0.0 | 3.32 Comm | 0.36726 | 0.36726 | 0.36726 | 0.0 | 2.16 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0022976 | 0.0022976 | 0.0022976 | 0.0 | 0.01 Other | | 0.8797 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 692353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692353 -235.40751 -235.40751 61.353909 -119.01124 54.658541 248.41443 -235.40751 0 692400 -235.40898 -235.40898 6.1418864 3.5426252 9.2100076 5.6730264 -235.40898 0 692500 -235.40907 -235.40907 -0.88815215 -0.12848859 -1.5827768 -0.95319104 -235.40907 0 692600 -235.40907 -235.40907 -0.91594549 -1.2496034 -0.55589335 -0.94233975 -235.40907 0 692700 -235.40907 -235.40907 -0.042011901 -0.17093271 0.088612403 -0.043715397 -235.40907 0 692800 -235.40907 -235.40907 -0.051257188 -0.14306058 -0.16710611 0.15639512 -235.40907 0 692900 -235.40907 -235.40907 0.044998091 -0.010676656 0.0022854176 0.14338551 -235.40907 0 693000 -235.40907 -235.40907 0.021453387 0.042283783 0.035991254 -0.013914876 -235.40907 0 693100 -235.40907 -235.40907 -0.0023048755 0.003039876 -0.017894093 0.0079395902 -235.40907 0 693200 -235.40907 -235.40907 -1.0392472e-05 -7.9155867e-05 5.5234358e-05 -7.2559075e-06 -235.40907 0 693265 -235.40907 -235.40907 2.161638e-08 4.0744442e-07 -8.6835149e-08 -2.5576013e-07 -235.40907 0 Loop time of 18.1655 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407506873 -235.40906959 -235.40906959 Force two-norm initial, final = 0.625256 2.33144e-09 Force max component initial, final = 0.541484 8.88428e-10 Final line search alpha, max atom move = 1 8.88428e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.067 | 16.067 | 16.067 | 0.0 | 88.45 Neigh | 0.5511 | 0.5511 | 0.5511 | 0.0 | 3.03 Comm | 0.433 | 0.433 | 0.433 | 0.0 | 2.38 Output | 0.016743 | 0.016743 | 0.016743 | 0.0 | 0.09 Modify | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.01 Other | | 1.095 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43078 ave 43078 max 43078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43078 Ave neighs/atom = 371.362 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 : 693265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693265 -235.36307 -235.36307 46.954833 -92.631415 40.409127 193.08679 -235.36307 0 693300 -235.36395 -235.36395 5.6714207 8.3524986 0.37772381 8.2840398 -235.36395 0 693400 -235.364 -235.364 -1.7384157 -0.54961769 -0.38527958 -4.2803497 -235.364 0 693500 -235.36401 -235.36401 0.60558023 0.54375285 0.67571782 0.59727002 -235.36401 0 693600 -235.36401 -235.36401 0.34327805 0.55701586 0.60363659 -0.1308183 -235.36401 0 693700 -235.36401 -235.36401 0.0024640802 -0.0086313509 -0.022874466 0.038898058 -235.36401 0 693800 -235.36401 -235.36401 -0.015545502 0.056826032 0.0030088117 -0.10647135 -235.36401 0 693900 -235.36401 -235.36401 0.008425987 0.006744325 0.0098484708 0.0086851651 -235.36401 0 694000 -235.36401 -235.36401 -0.0012854885 -0.0013617834 -0.0014817692 -0.001012913 -235.36401 0 694100 -235.36401 -235.36401 -7.9458277e-08 -2.198435e-06 2.4897833e-06 -5.2972314e-07 -235.36401 0 694200 -235.36401 -235.36401 5.3638144e-09 -9.3631645e-09 4.777257e-10 2.4976882e-08 -235.36401 0 694270 -235.36401 -235.36401 5.5594204e-09 2.4164194e-09 2.8722869e-09 1.1389555e-08 -235.36401 0 Loop time of 20.5331 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363067499 -235.364013959 -235.364013959 Force two-norm initial, final = 0.485341 3.07593e-11 Force max component initial, final = 0.420956 2.48294e-11 Final line search alpha, max atom move = 1 2.48294e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.632 | 17.632 | 17.632 | 0.0 | 85.87 Neigh | 1.1843 | 1.1843 | 1.1843 | 0.0 | 5.77 Comm | 0.44008 | 0.44008 | 0.44008 | 0.0 | 2.14 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0026138 | 0.0026138 | 0.0026138 | 0.0 | 0.01 Other | | 1.274 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 166 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 : 694270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694270 -235.33325 -235.33325 31.546328 -61.584442 26.521608 129.70182 -235.33325 0 694300 -235.33365 -235.33365 21.829413 -1.0873417 37.956231 28.619351 -235.33365 0 694400 -235.33368 -235.33368 -2.3219101 -3.3548297 -1.6324243 -1.9784763 -235.33368 0 694500 -235.33368 -235.33368 -0.16460763 0.26853353 0.20150463 -0.96386105 -235.33368 0 694600 -235.33368 -235.33368 -0.14223892 -0.62907255 -0.4421872 0.644543 -235.33368 0 694700 -235.33368 -235.33368 -0.049323307 0.070524901 0.031679649 -0.25017447 -235.33368 0 694800 -235.33368 -235.33368 0.11470251 0.066310311 0.13474056 0.14305666 -235.33368 0 694900 -235.33368 -235.33368 0.050775098 0.017540078 0.082816057 0.051969158 -235.33368 0 695000 -235.33368 -235.33368 0.037619694 -0.0015286555 0.043201426 0.071186311 -235.33368 0 695100 -235.33368 -235.33368 1.3685331e-05 -9.2023217e-05 -3.3506408e-05 0.00016658562 -235.33368 0 695200 -235.33368 -235.33368 2.3746407e-07 2.6840212e-06 -1.2772135e-06 -6.944155e-07 -235.33368 0 695300 -235.33368 -235.33368 7.455356e-09 1.9105504e-08 -8.470287e-09 1.1730851e-08 -235.33368 0 695400 -235.33368 -235.33368 1.8118476e-09 2.9706075e-09 3.1754842e-09 -7.1054898e-10 -235.33368 0 695421 -235.33368 -235.33368 6.450037e-10 1.7818071e-09 2.746604e-09 -2.5934e-09 -235.33368 0 Loop time of 22.7227 on 1 procs for 1151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333245005 -235.333679241 -235.333679241 Force two-norm initial, final = 0.325298 1.26399e-11 Force max component initial, final = 0.282806 5.9891e-12 Final line search alpha, max atom move = 1 5.9891e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.605 | 20.605 | 20.605 | 0.0 | 90.68 Neigh | 0.46863 | 0.46863 | 0.46863 | 0.0 | 2.06 Comm | 0.56121 | 0.56121 | 0.56121 | 0.0 | 2.47 Output | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.00 Modify | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.10 Other | | 1.064 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 695421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695421 -235.31906 -235.31906 14.448291 -29.907381 12.600884 60.65137 -235.31906 0 695500 -235.31917 -235.31917 -1.4216826 -2.4379161 0.67370155 -2.5008331 -235.31917 0 695600 -235.31917 -235.31917 -0.72386234 -1.426377 -0.47566858 -0.26954145 -235.31917 0 695700 -235.31917 -235.31917 0.42053509 0.41304083 1.1315348 -0.28297038 -235.31917 0 695800 -235.31917 -235.31917 -0.3460512 -0.35283681 -0.37360074 -0.31171604 -235.31917 0 695900 -235.31917 -235.31917 0.19181567 0.13115204 0.23934789 0.20494708 -235.31917 0 696000 -235.31917 -235.31917 0.00062381416 0.056371286 -0.038195517 -0.016304327 -235.31917 0 696100 -235.31917 -235.31917 -0.032254208 -0.019261255 -0.042891177 -0.034610193 -235.31917 0 696200 -235.31917 -235.31917 0.00088178927 0.011532423 -0.0029948565 -0.0058921983 -235.31917 0 696300 -235.31917 -235.31917 -7.8804422e-09 1.2894381e-05 -3.6748588e-05 2.3830566e-05 -235.31917 0 696400 -235.31917 -235.31917 -1.1413758e-06 -5.8919945e-06 5.5721625e-06 -3.1042956e-06 -235.31917 0 696472 -235.31917 -235.31917 2.7542822e-08 -1.1179063e-08 1.0621917e-07 -1.2411644e-08 -235.31917 0 Loop time of 20.4658 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319063193 -235.319167881 -235.319167881 Force two-norm initial, final = 0.153579 4.38129e-10 Force max component initial, final = 0.132259 2.31631e-10 Final line search alpha, max atom move = 1 2.31631e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 92.06 Neigh | 0.17855 | 0.17855 | 0.17855 | 0.0 | 0.87 Comm | 0.36923 | 0.36923 | 0.36923 | 0.0 | 1.80 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.0030158 | 0.0030158 | 0.0030158 | 0.0 | 0.01 Other | | 1.074 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696472 -235.32096 -235.32096 -1.9126795 3.6001892 -1.8222396 -7.5159883 -235.32096 0 696500 -235.32097 -235.32097 1.1405057 0.11973487 1.3208047 1.9809775 -235.32097 0 696600 -235.32097 -235.32097 0.017334675 -0.31379633 -0.12181059 0.48761094 -235.32097 0 696700 -235.32097 -235.32097 0.049983499 -0.5499106 0.23988096 0.45998013 -235.32097 0 696800 -235.32097 -235.32097 0.22195316 0.37036219 0.17751396 0.11798333 -235.32097 0 696900 -235.32097 -235.32097 -0.042131704 -0.030239331 -0.047211092 -0.048944689 -235.32097 0 697000 -235.32097 -235.32097 0.007613007 0.014981074 -0.0023474111 0.010205358 -235.32097 0 697100 -235.32097 -235.32097 -0.00089332194 -0.00070343646 -0.0031451564 0.001168627 -235.32097 0 697200 -235.32097 -235.32097 -2.1562304e-05 -0.00013843213 -4.7589577e-05 0.00012133479 -235.32097 0 697300 -235.32097 -235.32097 -9.5677515e-08 -9.4461533e-08 -1.0147775e-07 -9.109326e-08 -235.32097 0 697400 -235.32097 -235.32097 3.5488934e-09 1.6254426e-08 7.0884131e-09 -1.2696159e-08 -235.32097 0 697447 -235.32097 -235.32097 -1.2332792e-10 -3.525228e-10 1.5301101e-10 -1.7047196e-10 -235.32097 0 Loop time of 18.8693 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320957771 -235.320968572 -235.320968572 Force two-norm initial, final = 0.0214117 1.41537e-12 Force max component initial, final = 0.0163904 7.6875e-13 Final line search alpha, max atom move = 1 7.6875e-13 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.4 | 17.4 | 17.4 | 0.0 | 92.21 Neigh | 0.045876 | 0.045876 | 0.045876 | 0.0 | 0.24 Comm | 0.41859 | 0.41859 | 0.41859 | 0.0 | 2.22 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.019112 | 0.019112 | 0.019112 | 0.0 | 0.10 Other | | 0.9852 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697447 -235.33886 -235.33886 -18.900061 35.282323 -15.653347 -76.329158 -235.33886 0 697500 -235.33901 -235.33901 2.6408451 0.55896863 1.2413149 6.1222517 -235.33901 0 697600 -235.33902 -235.33902 0.030431865 0.23608998 0.4375249 -0.58231929 -235.33902 0 697700 -235.33902 -235.33902 0.024051298 0.20045527 0.15298406 -0.28128543 -235.33902 0 697800 -235.33902 -235.33902 -0.028551723 -0.6817576 0.75386418 -0.15776175 -235.33902 0 697900 -235.33902 -235.33902 0.021608512 0.012144663 0.058937102 -0.006256229 -235.33902 0 698000 -235.33902 -235.33902 -0.013544989 -0.024582024 -0.010336069 -0.0057168726 -235.33902 0 698100 -235.33902 -235.33902 0.02061028 0.013728986 0.029733192 0.018368661 -235.33902 0 698200 -235.33902 -235.33902 4.3386496e-05 -0.0003034632 8.2408328e-06 0.00042538186 -235.33902 0 698300 -235.33902 -235.33902 -0.00011225057 -0.0001480717 -5.8369516e-05 -0.00013031049 -235.33902 0 698400 -235.33902 -235.33902 -5.6380252e-10 -6.3004271e-08 1.3307228e-07 -7.1759413e-08 -235.33902 0 698499 -235.33902 -235.33902 -4.6687308e-09 -1.2154375e-08 -9.5864954e-09 7.7346782e-09 -235.33902 0 Loop time of 20.546 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338859542 -235.339017088 -235.339017088 Force two-norm initial, final = 0.190684 3.79053e-11 Force max component initial, final = 0.166453 2.65026e-11 Final line search alpha, max atom move = 1 2.65026e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.845 | 18.845 | 18.845 | 0.0 | 91.72 Neigh | 0.3182 | 0.3182 | 0.3182 | 0.0 | 1.55 Comm | 0.33376 | 0.33376 | 0.33376 | 0.0 | 1.62 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.002986 | 0.002986 | 0.002986 | 0.0 | 0.01 Other | | 1.046 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 698499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698499 -235.37218 -235.37218 -34.638901 66.348796 -29.155374 -141.11013 -235.37218 0 698500 -235.37222 -235.37222 22.401867 37.261159 10.714709 19.229734 -235.37222 0 698600 -235.3727 -235.3727 2.0653478 1.0779669 3.6995169 1.4185596 -235.3727 0 698700 -235.3727 -235.3727 0.099682791 0.22169374 0.10513744 -0.027782812 -235.3727 0 698800 -235.3727 -235.3727 0.010566891 0.54381125 -0.27133217 -0.2407784 -235.3727 0 698900 -235.3727 -235.3727 0.065146237 0.095258168 0.015230514 0.08495003 -235.3727 0 699000 -235.3727 -235.3727 0.002015963 0.023036438 -0.0089613427 -0.0080272065 -235.3727 0 699100 -235.3727 -235.3727 -0.019727432 -0.030691491 -0.010558263 -0.017932541 -235.3727 0 699200 -235.3727 -235.3727 -0.0024481819 -0.017967054 -0.023818103 0.034440611 -235.3727 0 699280 -235.3727 -235.3727 -0.00022261191 0.0048599842 -0.011678796 0.0061509757 -235.3727 0 Loop time of 15.4789 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.372182426 -235.372704582 -235.372704582 Force two-norm initial, final = 0.353289 3.08988e-05 Force max component initial, final = 0.307704 2.54653e-05 Final line search alpha, max atom move = 1 2.54653e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 88.58 Neigh | 0.47606 | 0.47606 | 0.47606 | 0.0 | 3.08 Comm | 0.3966 | 0.3966 | 0.3966 | 0.0 | 2.56 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.12 Other | | 0.8765 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 699280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699280 -235.41971 -235.41971 -48.902766 94.091387 -42.166242 -198.63345 -235.41971 0 699300 -235.42061 -235.42061 0.1404187 -23.858668 10.987165 13.292759 -235.42061 0 699400 -235.42076 -235.42076 -2.2403683 -2.0837518 -2.0155866 -2.6217664 -235.42076 0 699500 -235.42076 -235.42076 -0.37626967 -0.2211744 -0.53197829 -0.37565632 -235.42076 0 699600 -235.42076 -235.42076 0.054501021 -0.50384163 0.095523492 0.5718212 -235.42076 0 699700 -235.42076 -235.42076 0.067857702 0.090915884 0.091595726 0.021061497 -235.42076 0 699800 -235.42076 -235.42076 -0.020105247 -0.037963909 -0.012199014 -0.010152818 -235.42076 0 699900 -235.42076 -235.42076 0.022503587 0.054593281 0.075920297 -0.063002816 -235.42076 0 700000 -235.42076 -235.42076 0.0049325738 0.013224827 0.009516499 -0.0079436041 -235.42076 0 700100 -235.42076 -235.42076 -0.0043540307 -0.004729499 -0.0072295179 -0.0011030753 -235.42076 0 700200 -235.42076 -235.42076 -0.00013548337 -2.0262475e-05 -9.4467199e-05 -0.00029172044 -235.42076 0 700300 -235.42076 -235.42076 7.4568557e-05 0.00013455605 0.00021351346 -0.00012436384 -235.42076 0 700400 -235.42076 -235.42076 -3.0647959e-06 -2.7966765e-06 -3.0556772e-06 -3.342034e-06 -235.42076 0 700500 -235.42076 -235.42076 -6.5573663e-10 2.728196e-10 2.1571128e-09 -4.3971422e-09 -235.42076 0 700520 -235.42076 -235.42076 -6.7419289e-09 -1.3190564e-08 -1.0814084e-08 3.7788616e-09 -235.42076 0 Loop time of 24.4132 on 1 procs for 1240 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.419710232 -235.420757445 -235.420757445 Force two-norm initial, final = 0.498353 3.88389e-11 Force max component initial, final = 0.433094 2.87525e-11 Final line search alpha, max atom move = 1 2.87525e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.061 | 22.061 | 22.061 | 0.0 | 90.36 Neigh | 0.49313 | 0.49313 | 0.49313 | 0.0 | 2.02 Comm | 0.53121 | 0.53121 | 0.53121 | 0.0 | 2.18 Output | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.00 Modify | 0.019799 | 0.019799 | 0.019799 | 0.0 | 0.08 Other | | 1.308 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 700520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700520 -235.47947 -235.47947 -61.129891 118.14287 -54.102522 -247.43002 -235.47947 0 700600 -235.48109 -235.48109 0.5513261 0.23443511 1.5103939 -0.090850735 -235.48109 0 700700 -235.4811 -235.4811 0.22523987 0.12520279 0.20470203 0.34581479 -235.4811 0 700800 -235.48111 -235.48111 0.15682851 -0.42375538 0.83215272 0.06208819 -235.48111 0 700900 -235.48111 -235.48111 0.038636946 -0.0119712 0.063964447 0.063917592 -235.48111 0 701000 -235.48111 -235.48111 0.013300261 -0.014021859 0.029711645 0.024210997 -235.48111 0 701100 -235.48111 -235.48111 0.0010026483 -0.0097604856 0.0080181165 0.004750314 -235.48111 0 701200 -235.48111 -235.48111 3.7649567e-06 9.3150957e-05 -0.00014937797 6.7521887e-05 -235.48111 0 701300 -235.48111 -235.48111 -2.4098673e-08 -1.2422408e-08 -1.6896394e-08 -4.2977215e-08 -235.48111 0 701400 -235.48111 -235.48111 -6.4297333e-09 -1.2864899e-08 -6.3950038e-09 -2.9297605e-11 -235.48111 0 701412 -235.48111 -235.48111 -3.2382861e-09 -2.9731546e-09 -3.9890018e-09 -2.7527018e-09 -235.48111 0 Loop time of 17.9904 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 = -235.479467048 -235.481106198 -235.481106198 Force two-norm initial, final = 0.622158 2.50899e-11 Force max component initial, final = 0.53941 8.69549e-12 Final line search alpha, max atom move = 1 8.69549e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.993 | 15.993 | 15.993 | 0.0 | 88.90 Neigh | 0.60243 | 0.60243 | 0.60243 | 0.0 | 3.35 Comm | 0.42625 | 0.42625 | 0.42625 | 0.0 | 2.37 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0027173 | 0.0027173 | 0.0027173 | 0.0 | 0.02 Other | | 0.9654 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 701412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701412 -235.54845 -235.54845 -69.624062 137.64292 -64.535324 -281.97978 -235.54845 0 701500 -235.55054 -235.55054 2.265135 6.3627583 -9.8607953 10.293442 -235.55054 0 701600 -235.55062 -235.55062 -1.4733918 -1.0707811 -0.67882074 -2.6705737 -235.55062 0 701700 -235.55062 -235.55062 -0.15671984 -1.2415575 0.13578362 0.63561439 -235.55062 0 701800 -235.55062 -235.55062 0.20944065 -0.12805076 0.75210783 0.0042648663 -235.55062 0 701900 -235.55062 -235.55062 0.22017905 -0.046900731 0.37653752 0.33090037 -235.55062 0 702000 -235.55062 -235.55062 0.051369278 0.073560615 0.056749063 0.023798157 -235.55062 0 702100 -235.55062 -235.55062 -0.044700174 -0.038730853 -0.039791827 -0.055577842 -235.55062 0 702200 -235.55062 -235.55062 0.03957887 0.042106026 0.075744742 0.0008858417 -235.55062 0 702300 -235.55062 -235.55062 0.010780983 0.018874668 0.037835217 -0.024366936 -235.55062 0 702400 -235.55062 -235.55062 0.0052468759 0.015130468 0.0073433601 -0.0067331999 -235.55062 0 702500 -235.55062 -235.55062 0.02540767 0.067339652 0.053569622 -0.044686263 -235.55062 0 702600 -235.55062 -235.55062 -0.0010120866 -0.0011056406 -0.0014839229 -0.0004466963 -235.55062 0 702608 -235.55062 -235.55062 -0.0051691341 -0.010376453 -0.0080894473 0.0029584977 -235.55062 0 Loop time of 23.9518 on 1 procs for 1196 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.548454275 -235.550620111 -235.550620111 Force two-norm initial, final = 0.712951 2.95444e-05 Force max component initial, final = 0.614613 2.26074e-05 Final line search alpha, max atom move = 1 2.26074e-05 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.13 | 21.13 | 21.13 | 0.0 | 88.22 Neigh | 0.83484 | 0.83484 | 0.83484 | 0.0 | 3.49 Comm | 0.53206 | 0.53206 | 0.53206 | 0.0 | 2.22 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.00 Modify | 0.035793 | 0.035793 | 0.035793 | 0.0 | 0.15 Other | | 1.419 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702608 -235.62239 -235.62239 -72.953549 151.91552 -73.703463 -297.0727 -235.62239 0 702700 -235.62483 -235.62483 -3.0142269 -14.624056 16.696766 -11.115391 -235.62483 0 702800 -235.62485 -235.62485 -0.14023772 -0.85477817 0.45928503 -0.025220037 -235.62485 0 702900 -235.62485 -235.62485 0.25337382 0.32188787 0.2990529 0.1391807 -235.62485 0 703000 -235.62485 -235.62485 -0.03659436 0.12639901 0.097860534 -0.33404262 -235.62485 0 703100 -235.62485 -235.62485 -0.059439884 -0.029356846 -0.076839324 -0.072123482 -235.62485 0 703200 -235.62485 -235.62485 0.0052962806 0.018357344 -0.036957836 0.034489334 -235.62485 0 703300 -235.62485 -235.62485 0.073029289 0.10434457 0.044618481 0.070124818 -235.62485 0 703400 -235.62485 -235.62485 -0.0018747311 0.02558453 -0.042549707 0.011340984 -235.62485 0 703500 -235.62485 -235.62485 0.009555262 0.0097510695 0.0061607289 0.012753987 -235.62485 0 703600 -235.62485 -235.62485 0.0011107687 -0.005932063 0.0067607296 0.0025036393 -235.62485 0 703700 -235.62485 -235.62485 0.0051587433 0.0073096632 0.0027300674 0.0054364991 -235.62485 0 703800 -235.62485 -235.62485 6.7163649e-08 1.266406e-07 1.14573e-07 -3.9722653e-08 -235.62485 0 703900 -235.62485 -235.62485 -1.1896496e-09 -1.6257163e-08 -1.3814187e-08 2.6502402e-08 -235.62485 0 703941 -235.62485 -235.62485 -1.0531522e-08 -1.3828932e-08 -1.4337257e-08 -3.4283766e-09 -235.62485 0 Loop time of 26.3677 on 1 procs for 1333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.622390976 -235.624851787 -235.624851787 Force two-norm initial, final = 0.760202 4.83901e-11 Force max component initial, final = 0.647378 3.12414e-11 Final line search alpha, max atom move = 1 3.12414e-11 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.827 | 23.827 | 23.827 | 0.0 | 90.36 Neigh | 0.54926 | 0.54926 | 0.54926 | 0.0 | 2.08 Comm | 0.51383 | 0.51383 | 0.51383 | 0.0 | 1.95 Output | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.08 Modify | 0.0038629 | 0.0038629 | 0.0038629 | 0.0 | 0.01 Other | | 1.453 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 703941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703941 -235.69549 -235.69549 -72.349497 154.98395 -80.239682 -291.79276 -235.69549 0 704000 -235.69778 -235.69778 4.1583414 1.8921069 6.9827311 3.6001862 -235.69778 0 704100 -235.69789 -235.69789 1.7875798 0.8199278 1.8808171 2.6619946 -235.69789 0 704200 -235.6979 -235.6979 0.11266239 -0.26210016 0.16714206 0.43294528 -235.6979 0 704300 -235.6979 -235.6979 -0.17386653 -0.16553727 -0.238731 -0.11733132 -235.6979 0 704400 -235.6979 -235.6979 0.0037829044 0.0035812661 0.0055210649 0.0022463821 -235.6979 0 704500 -235.6979 -235.6979 1.7406453e-05 -4.3644092e-05 7.3803607e-05 2.2059844e-05 -235.6979 0 704526 -235.6979 -235.6979 0.00011975204 6.5124186e-05 0.00010953217 0.00018459976 -235.6979 0 Loop time of 12.1137 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 = -235.695492877 -235.697897058 -235.697897058 Force two-norm initial, final = 0.755882 6.1873e-07 Force max component initial, final = 0.63574 4.02243e-07 Final line search alpha, max atom move = 1 4.02243e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 86.49 Neigh | 0.74159 | 0.74159 | 0.74159 | 0.0 | 6.12 Comm | 0.30523 | 0.30523 | 0.30523 | 0.0 | 2.52 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.01 Other | | 0.5876 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 704526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704526 -235.76055 -235.76055 -62.770461 149.09371 -82.33319 -255.07191 -235.76055 0 704600 -235.76239 -235.76239 0.2526473 15.67534 0.26359261 -15.18099 -235.76239 0 704700 -235.76245 -235.76245 0.10675352 -0.10421706 0.16068409 0.26379354 -235.76245 0 704800 -235.76245 -235.76245 -0.15040326 -0.13391022 0.19915606 -0.5164556 -235.76245 0 704900 -235.76245 -235.76245 -0.23548714 0.070616011 -0.33351835 -0.44355909 -235.76245 0 705000 -235.76245 -235.76245 -0.03884675 -0.11267027 -0.004627707 0.00075772925 -235.76245 0 705100 -235.76245 -235.76245 -0.1194762 -0.1513009 -0.18249581 -0.024631883 -235.76245 0 705200 -235.76245 -235.76245 -0.033892005 -0.0096459552 -0.097949194 0.0059191339 -235.76245 0 705300 -235.76245 -235.76245 7.0041555e-05 -0.00040827851 -0.00074276113 0.0013611643 -235.76245 0 705400 -235.76245 -235.76245 3.8778647e-07 9.6996477e-08 5.4092426e-07 5.2543866e-07 -235.76245 0 705500 -235.76245 -235.76245 -2.8913757e-09 -3.2297096e-09 -2.006354e-09 -3.4380635e-09 -235.76245 0 705550 -235.76245 -235.76245 -9.4781356e-10 -5.0876069e-10 -8.6227801e-10 -1.472402e-09 -235.76245 0 Loop time of 20.4063 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.760548465 -235.762447166 -235.762447166 Force two-norm initial, final = 0.681255 6.83855e-12 Force max component initial, final = 0.555623 3.20771e-12 Final line search alpha, max atom move = 1 3.20771e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.274 | 18.274 | 18.274 | 0.0 | 89.55 Neigh | 0.61186 | 0.61186 | 0.61186 | 0.0 | 3.00 Comm | 0.52757 | 0.52757 | 0.52757 | 0.0 | 2.59 Output | 0.016839 | 0.016839 | 0.016839 | 0.0 | 0.08 Modify | 0.0027626 | 0.0027626 | 0.0027626 | 0.0 | 0.01 Other | | 0.9735 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705550 -235.80938 -235.80938 -46.885717 130.12625 -80.745152 -190.03825 -235.80938 0 705600 -235.8104 -235.8104 -0.19487985 -1.394586 5.0916321 -4.2816856 -235.8104 0 705700 -235.81047 -235.81047 -8.769901 -10.150465 -7.311908 -8.8473299 -235.81047 0 705800 -235.81047 -235.81047 -0.2004291 -0.11974191 -0.24328729 -0.23825809 -235.81047 0 705900 -235.81047 -235.81047 -0.11675648 -0.16914275 -0.040259296 -0.14086741 -235.81047 0 706000 -235.81047 -235.81047 0.00052618472 0.0045292605 0.0056654695 -0.0086161758 -235.81047 0 706100 -235.81047 -235.81047 -1.312868e-06 -0.0010592192 0.00016399527 0.00089128531 -235.81047 0 706200 -235.81047 -235.81047 9.4850196e-06 7.3350448e-06 5.0199692e-05 -2.9079678e-05 -235.81047 0 706300 -235.81047 -235.81047 6.0442771e-07 1.4871893e-05 2.0756664e-05 -3.3815274e-05 -235.81047 0 706341 -235.81047 -235.81047 1.781316e-09 3.0712638e-08 -1.0932137e-08 -1.4436553e-08 -235.81047 0 Loop time of 16.1084 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.809380462 -235.810473149 -235.810473149 Force two-norm initial, final = 0.54095 9.67828e-11 Force max component initial, final = 0.41389 6.68645e-11 Final line search alpha, max atom move = 1 6.68645e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.115 | 14.115 | 14.115 | 0.0 | 87.62 Neigh | 0.7288 | 0.7288 | 0.7288 | 0.0 | 4.52 Comm | 0.37054 | 0.37054 | 0.37054 | 0.0 | 2.30 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.018466 | 0.018466 | 0.018466 | 0.0 | 0.11 Other | | 0.8755 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 117 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 : 706341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706341 -235.83414 -235.83414 -23.594027 99.488044 -74.197948 -96.072178 -235.83414 0 706400 -235.83444 -235.83444 -3.1519607 -9.8012153 4.9657851 -4.620452 -235.83444 0 706500 -235.83446 -235.83446 -0.16291354 -0.50574814 -0.23249133 0.24949885 -235.83446 0 706600 -235.83446 -235.83446 -0.39992016 -0.64087715 -0.06716662 -0.4917167 -235.83446 0 706700 -235.83446 -235.83446 -0.048164043 -0.07565464 -0.052953782 -0.015883707 -235.83446 0 706800 -235.83446 -235.83446 0.0049514827 -0.017217425 0.022460402 0.009611472 -235.83446 0 706862 -235.83446 -235.83446 0.0015892114 0.005211074 -0.00015986959 -0.0002835703 -235.83446 0 Loop time of 10.545 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.834136278 -235.834459281 -235.834459281 Force two-norm initial, final = 0.345878 2.89505e-05 Force max component initial, final = 0.216651 1.1345e-05 Final line search alpha, max atom move = 1 1.1345e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3389 | 9.3389 | 9.3389 | 0.0 | 88.56 Neigh | 0.46453 | 0.46453 | 0.46453 | 0.0 | 4.41 Comm | 0.21427 | 0.21427 | 0.21427 | 0.0 | 2.03 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.5254 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 706862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706862 -235.82912 -235.82912 5.661424 59.076334 -61.947136 19.855074 -235.82912 0 706900 -235.82917 -235.82917 -0.6778859 -2.7847935 -0.90069969 1.6518355 -235.82917 0 707000 -235.82918 -235.82918 -0.013716358 -0.5681959 -0.15010679 0.67715362 -235.82918 0 707100 -235.82918 -235.82918 -0.10394321 -0.27194413 0.060798073 -0.10068358 -235.82918 0 707200 -235.82918 -235.82918 -0.060903999 -0.025430671 -0.093472398 -0.063808927 -235.82918 0 707300 -235.82918 -235.82918 0.0031087484 0.0071024188 0.012528024 -0.010304198 -235.82918 0 707400 -235.82918 -235.82918 -0.006573184 0.0031373443 0.0072474502 -0.030104347 -235.82918 0 707500 -235.82918 -235.82918 -0.004333883 -0.0024208935 -0.0031216173 -0.0074591383 -235.82918 0 707600 -235.82918 -235.82918 0.0013463934 0.0026561545 0.0028140787 -0.001431053 -235.82918 0 707606 -235.82918 -235.82918 0.013143921 0.0046942232 0.036818901 -0.0020813624 -235.82918 0 Loop time of 14.4536 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.829121244 -235.829179316 -235.829179316 Force two-norm initial, final = 0.192517 8.2223e-05 Force max component initial, final = 0.134892 8.01839e-05 Final line search alpha, max atom move = 1 8.01839e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.196 | 13.196 | 13.196 | 0.0 | 91.30 Neigh | 0.15301 | 0.15301 | 0.15301 | 0.0 | 1.06 Comm | 0.26622 | 0.26622 | 0.26622 | 0.0 | 1.84 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.13 Other | | 0.8197 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707606 -235.79256 -235.79256 36.857335 12.902507 -47.193444 144.86294 -235.79256 0 707700 -235.79317 -235.79317 0.077194547 -0.24764378 0.013609169 0.46561825 -235.79317 0 707800 -235.79317 -235.79317 -0.26916047 0.10480941 -0.21055873 -0.70173208 -235.79317 0 707900 -235.79317 -235.79317 0.50409002 0.57210932 0.45810758 0.48205315 -235.79317 0 708000 -235.79317 -235.79317 0.1299633 -0.24206878 0.33456166 0.29739702 -235.79317 0 708100 -235.79317 -235.79317 0.025722927 0.038893933 -0.10089017 0.13916502 -235.79317 0 708200 -235.79317 -235.79317 -0.010643414 -0.0042011609 0.078472414 -0.10620149 -235.79317 0 708300 -235.79317 -235.79317 0.0090840179 -0.016072468 -0.080580392 0.12390491 -235.79317 0 708400 -235.79317 -235.79317 -0.0072308114 -0.020755546 -0.010194908 0.0092580205 -235.79317 0 708500 -235.79317 -235.79317 0.003021742 0.0080125021 -0.014557422 0.015610146 -235.79317 0 708582 -235.79317 -235.79317 0.0071038467 0.0022247487 -0.016525247 0.035612038 -235.79317 0 Loop time of 19.2279 on 1 procs for 976 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.792563467 -235.793173825 -235.793173825 Force two-norm initial, final = 0.342129 9.56823e-05 Force max component initial, final = 0.315447 7.7542e-05 Final line search alpha, max atom move = 1 7.7542e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 90.44 Neigh | 0.34205 | 0.34205 | 0.34205 | 0.0 | 1.78 Comm | 0.3172 | 0.3172 | 0.3172 | 0.0 | 1.65 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.022852 | 0.022852 | 0.022852 | 0.0 | 0.12 Other | | 1.156 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 708582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708582 -235.72741 -235.72741 65.877843 -34.706115 -30.62895 262.96859 -235.72741 0 708600 -235.72903 -235.72903 -40.830151 -70.413164 -31.483736 -20.593552 -235.72903 0 708700 -235.72927 -235.72927 2.9753871 3.9045161 5.8477827 -0.82613745 -235.72927 0 708800 -235.72928 -235.72928 0.47218509 1.0211618 -1.412661 1.8080545 -235.72928 0 708900 -235.72929 -235.72929 -0.3200608 -0.2461745 -0.33218748 -0.38182042 -235.72929 0 709000 -235.72929 -235.72929 0.28184206 0.59669991 -0.57017891 0.81900518 -235.72929 0 709100 -235.72929 -235.72929 -0.061126707 -0.16116707 -0.1758111 0.15359805 -235.72929 0 709200 -235.72929 -235.72929 -0.087414681 -0.089480599 -0.073088469 -0.099674975 -235.72929 0 709300 -235.72929 -235.72929 -0.012715953 -0.024865244 -0.005907022 -0.0073755942 -235.72929 0 709400 -235.72929 -235.72929 -0.0238976 -0.026524873 -0.076882213 0.031714288 -235.72929 0 709500 -235.72929 -235.72929 -0.00022407337 0.00017499511 1.3971802e-06 -0.00084861241 -235.72929 0 709600 -235.72929 -235.72929 -1.2136997e-05 -1.8545682e-05 -2.8173262e-06 -1.5047982e-05 -235.72929 0 709700 -235.72929 -235.72929 -1.5253043e-07 -2.9591299e-07 -2.2414621e-07 6.2467924e-08 -235.72929 0 709732 -235.72929 -235.72929 -4.6239335e-09 4.3130037e-08 -6.2538455e-08 5.5366175e-09 -235.72929 0 Loop time of 23.6583 on 1 procs for 1150 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.727412357 -235.729289483 -235.729289483 Force two-norm initial, final = 0.597942 1.66733e-10 Force max component initial, final = 0.572682 1.36218e-10 Final line search alpha, max atom move = 1 1.36218e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.425 | 20.425 | 20.425 | 0.0 | 86.33 Neigh | 1.272 | 1.272 | 1.272 | 0.0 | 5.38 Comm | 0.62695 | 0.62695 | 0.62695 | 0.0 | 2.65 Output | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.00 Modify | 0.035904 | 0.035904 | 0.035904 | 0.0 | 0.15 Other | | 1.297 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709732 -235.64039 -235.64039 89.148152 -76.70254 -15.418071 359.56507 -235.64039 0 709800 -235.64369 -235.64369 -6.0309327 2.1532047 -10.14799 -10.098013 -235.64369 0 709900 -235.64377 -235.64377 -0.47771572 -1.0514474 0.17713738 -0.55883715 -235.64377 0 710000 -235.64378 -235.64378 0.36451785 0.87397735 -0.20753057 0.42710678 -235.64378 0 710100 -235.64378 -235.64378 -0.27953996 -0.19325664 -0.59287165 -0.052491582 -235.64378 0 710200 -235.64378 -235.64378 0.032573182 0.06705394 0.19138419 -0.16071858 -235.64378 0 710300 -235.64378 -235.64378 0.0085520832 -0.042691795 -0.036658943 0.10500699 -235.64378 0 710400 -235.64378 -235.64378 -0.059004823 -0.072804747 -0.019408518 -0.084801203 -235.64378 0 710500 -235.64378 -235.64378 -0.00012202827 -0.00093923134 -0.00056637602 0.0011395225 -235.64378 0 710600 -235.64378 -235.64378 -6.9051759e-06 -0.00010021193 9.4549062e-05 -1.5052654e-05 -235.64378 0 710668 -235.64378 -235.64378 -9.4197525e-08 -1.1209919e-07 -1.4620018e-07 -2.429321e-08 -235.64378 0 Loop time of 18.827 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.640390349 -235.643776387 -235.643776387 Force two-norm initial, final = 0.823366 6.04541e-10 Force max component initial, final = 0.783176 3.18504e-10 Final line search alpha, max atom move = 1 3.18504e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.834 | 16.834 | 16.834 | 0.0 | 89.42 Neigh | 0.69725 | 0.69725 | 0.69725 | 0.0 | 3.70 Comm | 0.37314 | 0.37314 | 0.37314 | 0.0 | 1.98 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0025821 | 0.0025821 | 0.0025821 | 0.0 | 0.01 Other | | 0.9194 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 710668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710668 -235.54002 -235.54002 105.15299 -108.13102 -2.5883026 426.1783 -235.54002 0 710700 -235.54422 -235.54422 14.17311 -0.53204969 -1.2566468 44.308027 -235.54422 0 710800 -235.5446 -235.5446 5.6000153 -0.4043834 8.1408518 9.0635774 -235.5446 0 710900 -235.54462 -235.54462 0.069775757 -0.016288963 0.33003803 -0.10442179 -235.54462 0 711000 -235.54462 -235.54462 -0.0045528244 -0.058254926 -0.043912137 0.08850859 -235.54462 0 711100 -235.54462 -235.54462 -0.028781418 -0.046877515 -0.0058314499 -0.03363529 -235.54462 0 711200 -235.54462 -235.54462 -3.8673894e-05 0.00033782634 -0.00082081927 0.00036697125 -235.54462 0 711261 -235.54462 -235.54462 -1.5352915e-07 -4.5373097e-07 -1.7538876e-06 1.7470312e-06 -235.54462 0 Loop time of 12.4683 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.540016662 -235.544617859 -235.544617859 Force two-norm initial, final = 0.983077 6.45256e-09 Force max component initial, final = 0.928482 3.82188e-09 Final line search alpha, max atom move = 1 3.82188e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.711 | 10.711 | 10.711 | 0.0 | 85.91 Neigh | 0.90332 | 0.90332 | 0.90332 | 0.0 | 7.24 Comm | 0.26064 | 0.26064 | 0.26064 | 0.0 | 2.09 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 0.5909 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 137 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 : 711261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711261 -235.43465 -235.43465 111.77214 -128.64551 6.1112708 457.85066 -235.43465 0 711300 -235.4395 -235.4395 -9.5160948 -13.749654 -1.3698844 -13.428745 -235.4395 0 711400 -235.43976 -235.43976 6.9353517 3.5515196 9.5751824 7.679353 -235.43976 0 711500 -235.43983 -235.43983 -1.5285504 -2.5427148 -2.2255832 0.18264686 -235.43983 0 711600 -235.43983 -235.43983 0.58068208 0.46153452 -0.022657922 1.3031696 -235.43983 0 711700 -235.43983 -235.43983 -0.015293084 -0.014363911 0.09965829 -0.13117363 -235.43983 0 711800 -235.43983 -235.43983 -0.052964749 0.0084186036 -0.099928224 -0.067384626 -235.43983 0 711900 -235.43983 -235.43983 -0.00038093646 0.0025492159 -0.0078935725 0.0042015472 -235.43983 0 712000 -235.43983 -235.43983 -0.0023842475 -0.0020661665 -0.0017028445 -0.0033837316 -235.43983 0 712100 -235.43983 -235.43983 -2.3020833e-07 1.2734193e-06 -1.810167e-06 -1.5387723e-07 -235.43983 0 712200 -235.43983 -235.43983 -5.6552258e-09 -2.3203571e-08 6.0740823e-09 1.6381117e-10 -235.43983 0 712253 -235.43983 -235.43983 1.5352095e-09 2.4277237e-09 2.2729869e-09 -9.5082143e-11 -235.43983 0 Loop time of 20.2676 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.434650718 -235.439831739 -235.439831739 Force two-norm initial, final = 1.0629 7.5128e-12 Force max component initial, final = 0.997762 5.29342e-12 Final line search alpha, max atom move = 1 5.29342e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.453 | 17.453 | 17.453 | 0.0 | 86.11 Neigh | 1.048 | 1.048 | 1.048 | 0.0 | 5.17 Comm | 0.46752 | 0.46752 | 0.46752 | 0.0 | 2.31 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0029235 | 0.0029235 | 0.0029235 | 0.0 | 0.01 Other | | 1.296 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712253 -235.39739 -235.39739 43.635619 2.5164772 -50.471809 178.86219 -235.39739 0 712300 -235.39816 -235.39816 -1.6428388 -2.3756313 -0.13892023 -2.4139649 -235.39816 0 712400 -235.39819 -235.39819 0.30988643 0.44352608 1.1644542 -0.67832098 -235.39819 0 712500 -235.39819 -235.39819 -0.098676846 -0.0095477597 -0.15472047 -0.13176231 -235.39819 0 712600 -235.39819 -235.39819 -0.058656567 -0.072268345 -0.035334621 -0.068366736 -235.39819 0 712700 -235.39819 -235.39819 -0.02996232 0.031938682 -0.059874235 -0.061951408 -235.39819 0 712800 -235.39819 -235.39819 -0.00034430097 -0.00011420615 -0.00097848955 5.9792781e-05 -235.39819 0 712900 -235.39819 -235.39819 -0.00023061465 -0.0003678395 -6.0240056e-05 -0.0002637644 -235.39819 0 713000 -235.39819 -235.39819 -7.0505705e-08 6.2848958e-06 -4.9948099e-06 -1.501603e-06 -235.39819 0 713029 -235.39819 -235.39819 -3.0963401e-09 -2.2785081e-08 1.8647556e-08 -5.1514952e-09 -235.39819 0 Loop time of 15.6409 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.397392132 -235.398193896 -235.398193896 Force two-norm initial, final = 0.415341 1.35306e-10 Force max component initial, final = 0.389902 4.96752e-11 Final line search alpha, max atom move = 1 4.96752e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 89.12 Neigh | 0.59143 | 0.59143 | 0.59143 | 0.0 | 3.78 Comm | 0.38332 | 0.38332 | 0.38332 | 0.0 | 2.45 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.01 Other | | 0.724 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 713029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713029 -235.28527 -235.28527 117.25906 -132.08199 2.2751608 481.58402 -235.28527 0 713100 -235.29067 -235.29067 4.6561937 -2.6888906 11.259719 5.3977528 -235.29067 0 713200 -235.29079 -235.29079 0.94031771 -0.45076383 0.65407052 2.6176464 -235.29079 0 713300 -235.2908 -235.2908 0.19250306 -0.37714738 0.3825599 0.57209666 -235.2908 0 713400 -235.2908 -235.2908 0.09363434 0.042403745 -0.17982418 0.41832346 -235.2908 0 713500 -235.2908 -235.2908 0.0067058711 0.016348488 0.027591284 -0.023822159 -235.2908 0 713600 -235.2908 -235.2908 0.011550129 0.010407112 0.018549674 0.0056936004 -235.2908 0 713700 -235.2908 -235.2908 0.00060588596 -0.0005291688 0.00062292803 0.0017238987 -235.2908 0 713716 -235.2908 -235.2908 -0.00081061784 -0.0044865166 -0.00074044139 0.0027951045 -235.2908 0 Loop time of 14.069 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.285274681 -235.290796829 -235.290796829 Force two-norm initial, final = 1.11571 1.21848e-05 Force max component initial, final = 1.04994 9.78673e-06 Final line search alpha, max atom move = 1 9.78673e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.224 | 12.224 | 12.224 | 0.0 | 86.89 Neigh | 0.67915 | 0.67915 | 0.67915 | 0.0 | 4.83 Comm | 0.41509 | 0.41509 | 0.41509 | 0.0 | 2.95 Output | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.12 Modify | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 0.01 Other | | 0.7321 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 107 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 : 713716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713716 -235.18674 -235.18674 109.49647 -129.466 6.8264713 451.12893 -235.18674 0 713800 -235.19139 -235.19139 8.1824622 -6.2554293 -5.6934917 36.496308 -235.19139 0 713900 -235.1915 -235.1915 -0.21403048 -0.54239864 -0.05141691 -0.048275885 -235.1915 0 714000 -235.1915 -235.1915 -0.59526128 -0.50823188 -0.63629108 -0.64126087 -235.1915 0 714100 -235.1915 -235.1915 0.2252929 0.65208072 0.10700503 -0.083207048 -235.1915 0 714200 -235.1915 -235.1915 0.25251685 0.36083409 0.16675509 0.22996139 -235.1915 0 714300 -235.1915 -235.1915 -0.0022880496 0.12134975 -0.021376256 -0.10683764 -235.1915 0 714400 -235.1915 -235.1915 -0.096013019 -0.044791447 0.033688727 -0.27693634 -235.1915 0 714500 -235.1915 -235.1915 0.00012081403 0.0001313529 -0.00028346833 0.00051455751 -235.1915 0 714600 -235.1915 -235.1915 0.0002135328 0.00045047433 0.00027168182 -8.1557756e-05 -235.1915 0 714700 -235.1915 -235.1915 -1.0576931e-06 -3.1051022e-07 -1.8814227e-06 -9.811465e-07 -235.1915 0 714800 -235.1915 -235.1915 3.1433389e-07 4.7569449e-07 3.0065406e-08 4.3724178e-07 -235.1915 0 714884 -235.1915 -235.1915 -1.1113335e-08 4.6186264e-08 -3.0526902e-08 -4.8999369e-08 -235.1915 0 Loop time of 23.2731 on 1 procs for 1168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186737419 -235.191497532 -235.191497532 Force two-norm initial, final = 1.0484 1.61647e-10 Force max component initial, final = 0.983869 1.06852e-10 Final line search alpha, max atom move = 1 1.06852e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.789 | 20.789 | 20.789 | 0.0 | 89.33 Neigh | 0.69946 | 0.69946 | 0.69946 | 0.0 | 3.01 Comm | 0.49572 | 0.49572 | 0.49572 | 0.0 | 2.13 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.0031345 | 0.0031345 | 0.0031345 | 0.0 | 0.01 Other | | 1.285 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 714884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714884 -235.10016 -235.10016 97.482341 -118.85156 8.7183969 402.58018 -235.10016 0 714900 -235.1033 -235.1033 -9.9939625 -17.459632 -9.7081714 -2.8140839 -235.1033 0 715000 -235.10389 -235.10389 -5.6765197 -11.568619 3.4126566 -8.873597 -235.10389 0 715100 -235.1039 -235.1039 -0.87251325 -0.22801434 -1.6834469 -0.7060785 -235.1039 0 715200 -235.1039 -235.1039 -0.84590759 -0.89510542 -1.1493821 -0.49323524 -235.1039 0 715300 -235.10391 -235.10391 -0.11088417 -0.058490921 0.17873113 -0.45289271 -235.10391 0 715400 -235.10391 -235.10391 -0.0074097107 -0.0094255843 0.01057548 -0.023379028 -235.10391 0 715431 -235.10391 -235.10391 0.0028189977 0.0072394072 0.0094543219 -0.0082367359 -235.10391 0 Loop time of 11.2938 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.100164021 -235.103905428 -235.103905428 Force two-norm initial, final = 0.937502 6.93039e-05 Force max component initial, final = 0.878272 2.06301e-05 Final line search alpha, max atom move = 1 2.06301e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6042 | 9.6042 | 9.6042 | 0.0 | 85.04 Neigh | 0.73686 | 0.73686 | 0.73686 | 0.0 | 6.52 Comm | 0.21954 | 0.21954 | 0.21954 | 0.0 | 1.94 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.01 Other | | 0.7312 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 715431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715431 -235.02776 -235.02776 81.382279 -103.6335 8.5039222 339.27641 -235.02776 0 715500 -235.03028 -235.03028 -18.168233 -18.578903 -28.041758 -7.8840389 -235.03028 0 715600 -235.0304 -235.0304 1.8183456 2.2033176 -0.96192868 4.2136477 -235.0304 0 715700 -235.0304 -235.0304 -0.044754064 0.086228074 -0.25590091 0.035410642 -235.0304 0 715800 -235.0304 -235.0304 -0.093538116 -0.097292715 -0.071985175 -0.11133646 -235.0304 0 715900 -235.0304 -235.0304 0.00026103056 -0.0044955177 0.0068891265 -0.0016105172 -235.0304 0 715974 -235.0304 -235.0304 0.00066427836 0.0049944829 -0.00020367105 -0.0027979767 -235.0304 0 Loop time of 11.2322 on 1 procs for 543 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.02775574 -235.030403705 -235.030403705 Force two-norm initial, final = 0.792289 1.3287e-05 Force max component initial, final = 0.740386 1.09033e-05 Final line search alpha, max atom move = 1 1.09033e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6324 | 9.6324 | 9.6324 | 0.0 | 85.76 Neigh | 0.64804 | 0.64804 | 0.64804 | 0.0 | 5.77 Comm | 0.33395 | 0.33395 | 0.33395 | 0.0 | 2.97 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 0.6159 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 715974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715974 -234.9709 -234.9709 64.443489 -82.697584 7.631284 268.39677 -234.9709 0 716000 -234.97237 -234.97237 -6.7878828 -1.3644097 -13.712107 -5.2871322 -234.97237 0 716100 -234.97255 -234.97255 1.5220782 2.3338881 1.2692703 0.96307625 -234.97255 0 716200 -234.97255 -234.97255 0.1489364 0.24326329 0.26918149 -0.065635593 -234.97255 0 716300 -234.97255 -234.97255 -0.054390131 -0.20116074 -0.056069638 0.094059988 -234.97255 0 716400 -234.97255 -234.97255 0.0059816591 0.003733977 0.0072500879 0.0069609125 -234.97255 0 716500 -234.97255 -234.97255 0.0014395559 0.0017523511 0.0022376284 0.00032868808 -234.97255 0 716600 -234.97255 -234.97255 0.0021054273 0.0040672494 -1.7914791e-05 0.0022669472 -234.97255 0 716700 -234.97255 -234.97255 4.349301e-07 0.00022817132 -0.0017611162 0.0015342497 -234.97255 0 716800 -234.97255 -234.97255 -2.8154762e-08 -2.0116973e-08 -4.0499292e-08 -2.3848022e-08 -234.97255 0 716822 -234.97255 -234.97255 3.9954826e-09 -1.3603455e-08 1.5732638e-08 9.8572657e-09 -234.97255 0 Loop time of 17.0062 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.970897062 -234.972552564 -234.972552564 Force two-norm initial, final = 0.62724 6.82841e-11 Force max component initial, final = 0.585857 3.43465e-11 Final line search alpha, max atom move = 1 3.43465e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 89.21 Neigh | 0.56044 | 0.56044 | 0.56044 | 0.0 | 3.30 Comm | 0.40846 | 0.40846 | 0.40846 | 0.0 | 2.40 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 0.01 Other | | 0.8629 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716822 -234.93045 -234.93045 45.793235 -60.323492 5.8955783 191.80762 -234.93045 0 716900 -234.93127 -234.93127 -4.1257016 -2.4740969 -2.2213484 -7.6816596 -234.93127 0 717000 -234.9313 -234.9313 -0.54316291 -0.44361381 -0.47132488 -0.71455006 -234.9313 0 717100 -234.9313 -234.9313 0.20764222 -0.37608513 0.38566984 0.61334194 -234.9313 0 717200 -234.9313 -234.9313 -0.072248442 0.45838243 0.43600283 -1.1111306 -234.9313 0 717300 -234.9313 -234.9313 -0.0013541869 0.0011744699 -0.0016021809 -0.0036348497 -234.9313 0 717400 -234.9313 -234.9313 -0.001146785 -0.0025353713 0.00024399577 -0.0011489794 -234.9313 0 717500 -234.9313 -234.9313 -8.0120103e-07 3.0930264e-06 -1.976618e-06 -3.5200114e-06 -234.9313 0 717600 -234.9313 -234.9313 2.4556497e-08 6.3461209e-08 -1.2191927e-08 2.2400209e-08 -234.9313 0 717667 -234.9313 -234.9313 -5.7807935e-10 1.0991401e-09 -1.6081071e-10 -2.6725675e-09 -234.9313 0 Loop time of 16.9469 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.930449941 -234.931300218 -234.931300218 Force two-norm initial, final = 0.449067 8.04836e-12 Force max component initial, final = 0.418764 5.83471e-12 Final line search alpha, max atom move = 1 5.83471e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.121 | 15.121 | 15.121 | 0.0 | 89.23 Neigh | 0.58227 | 0.58227 | 0.58227 | 0.0 | 3.44 Comm | 0.37121 | 0.37121 | 0.37121 | 0.0 | 2.19 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.018494 | 0.018494 | 0.018494 | 0.0 | 0.11 Other | | 0.8533 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 717667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717667 -234.90689 -234.90689 26.831091 -35.18654 3.8550787 111.82474 -234.90689 0 717700 -234.90716 -234.90716 4.4623877 1.0376 10.697395 1.6521679 -234.90716 0 717800 -234.90719 -234.90719 -0.50062907 -0.47448544 -0.49734931 -0.53005248 -234.90719 0 717900 -234.90719 -234.90719 -0.19880013 0.1111852 0.012535923 -0.72012152 -234.90719 0 718000 -234.90719 -234.90719 -0.51856158 -0.43399537 -0.59231334 -0.52937603 -234.90719 0 718100 -234.90719 -234.90719 0.13607082 0.15655806 0.20750024 0.044154174 -234.90719 0 718200 -234.90719 -234.90719 -0.070949299 -0.032309341 -0.097972294 -0.082566261 -234.90719 0 718300 -234.90719 -234.90719 0.014495095 0.0081608967 0.020395769 0.014928618 -234.90719 0 718400 -234.90719 -234.90719 6.6702941e-05 0.00010170426 0.00012105681 -2.2652251e-05 -234.90719 0 718470 -234.90719 -234.90719 3.341942e-06 9.7103426e-06 1.0348519e-05 -1.0033035e-05 -234.90719 0 Loop time of 15.9565 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.906891832 -234.907189994 -234.907189994 Force two-norm initial, final = 0.262011 4.02204e-08 Force max component initial, final = 0.244178 2.25982e-08 Final line search alpha, max atom move = 1 2.25982e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.283 | 14.283 | 14.283 | 0.0 | 89.51 Neigh | 0.41794 | 0.41794 | 0.41794 | 0.0 | 2.62 Comm | 0.3457 | 0.3457 | 0.3457 | 0.0 | 2.17 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 0.01 Other | | 0.907 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718470 -234.90044 -234.90044 7.1018243 -10.456084 1.1431445 30.618413 -234.90044 0 718500 -234.90047 -234.90047 -1.836771 -1.2453086 -2.9778337 -1.2871707 -234.90047 0 718600 -234.90047 -234.90047 -0.42575298 -0.95861227 0.31719046 -0.63583713 -234.90047 0 718700 -234.90047 -234.90047 -0.14821732 0.31968797 -0.76347903 -0.0008608962 -234.90047 0 718800 -234.90047 -234.90047 -0.02614043 -0.15726872 0.48777132 -0.40892388 -234.90047 0 718900 -234.90047 -234.90047 -0.055549483 -0.093394532 -0.056684835 -0.016569083 -234.90047 0 719000 -234.90047 -234.90047 0.0053628223 0.0091221417 0.059771771 -0.052805445 -234.90047 0 719100 -234.90047 -234.90047 -0.028866162 0.018828818 -0.030250799 -0.075176507 -234.90047 0 719200 -234.90047 -234.90047 0.0015878991 0.17382357 -0.1105262 -0.058533673 -234.90047 0 719300 -234.90047 -234.90047 -0.013293321 -0.0054116808 -0.010376607 -0.024091675 -234.90047 0 719400 -234.90047 -234.90047 -8.7963202e-06 5.4251976e-06 7.9669491e-06 -3.9781107e-05 -234.90047 0 719439 -234.90047 -234.90047 2.1467556e-05 1.8696298e-05 2.1916932e-05 2.3789438e-05 -234.90047 0 Loop time of 18.7585 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.900437935 -234.900471662 -234.900471662 Force two-norm initial, final = 0.073093 1.00324e-07 Force max component initial, final = 0.0668634 5.19503e-08 Final line search alpha, max atom move = 1 5.19503e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.276 | 17.276 | 17.276 | 0.0 | 92.10 Neigh | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.63 Comm | 0.35662 | 0.35662 | 0.35662 | 0.0 | 1.90 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 0.01 Other | | 1.005 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719439 -234.91115 -234.91115 -11.761087 15.10749 -1.3813368 -49.009414 -234.91115 0 719500 -234.91121 -234.91121 0.19184597 -0.52562174 1.9756137 -0.87445409 -234.91121 0 719600 -234.91122 -234.91122 0.1494229 -0.34187721 0.11081484 0.67933106 -234.91122 0 719700 -234.91122 -234.91122 -0.090946212 0.41003209 -0.13884666 -0.54402406 -234.91122 0 719800 -234.91122 -234.91122 -0.024846312 -0.17143418 0.47773636 -0.38084111 -234.91122 0 719900 -234.91122 -234.91122 0.029069166 0.080704181 -0.081605239 0.088108557 -234.91122 0 720000 -234.91122 -234.91122 -0.0017753913 -0.018838609 0.00052568953 0.012986746 -234.91122 0 720100 -234.91122 -234.91122 -7.0799203e-05 -0.00064947702 1.3357586e-05 0.00042372182 -234.91122 0 720143 -234.91122 -234.91122 0.0006041732 0.00057352329 0.00070803863 0.00053095767 -234.91122 0 Loop time of 13.7386 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.911149851 -234.911217718 -234.911217718 Force two-norm initial, final = 0.11502 2.31247e-06 Force max component initial, final = 0.107028 1.54618e-06 Final line search alpha, max atom move = 1 1.54618e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.605 | 12.605 | 12.605 | 0.0 | 91.75 Neigh | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.91 Comm | 0.36572 | 0.36572 | 0.36572 | 0.0 | 2.66 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.01 Other | | 0.641 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 720143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720143 -234.93892 -234.93892 -29.639123 40.588951 -3.1467057 -126.35962 -234.93892 0 720200 -234.9393 -234.9393 -3.7436799 -0.5994072 -18.5884 7.9567675 -234.9393 0 720300 -234.93931 -234.93931 -0.29799098 -0.52052694 -0.30263554 -0.070810454 -234.93931 0 720400 -234.93931 -234.93931 -0.012972928 -0.049814886 0.048676134 -0.037780034 -234.93931 0 720500 -234.93931 -234.93931 -0.0013255437 -0.002515198 -0.016383433 0.014922 -234.93931 0 720600 -234.93931 -234.93931 -2.722322e-05 3.2054678e-05 -0.00021598685 0.00010226251 -234.93931 0 720700 -234.93931 -234.93931 -6.349797e-05 -9.8651468e-05 -7.4579396e-05 -1.7263046e-05 -234.93931 0 720800 -234.93931 -234.93931 -1.6359719e-07 -1.3650029e-07 9.6779854e-07 -1.3220898e-06 -234.93931 0 720900 -234.93931 -234.93931 4.5898989e-08 1.9237894e-08 -5.0799291e-08 1.6925837e-07 -234.93931 0 720982 -234.93931 -234.93931 7.6529969e-10 2.5758897e-09 -4.0243254e-10 1.2244187e-10 -234.93931 0 Loop time of 16.5195 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.93891762 -234.939308735 -234.939308735 Force two-norm initial, final = 0.296509 7.69844e-12 Force max component initial, final = 0.275935 5.62424e-12 Final line search alpha, max atom move = 1 5.62424e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.028 | 15.028 | 15.028 | 0.0 | 90.97 Neigh | 0.25899 | 0.25899 | 0.25899 | 0.0 | 1.57 Comm | 0.32137 | 0.32137 | 0.32137 | 0.0 | 1.95 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0024893 | 0.0024893 | 0.0024893 | 0.0 | 0.02 Other | | 0.9078 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 720982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720982 -234.98346 -234.98346 -48.84084 62.316173 -6.273289 -202.56541 -234.98346 0 721000 -234.9843 -234.9843 -5.0009732 -4.2613562 -11.440727 0.69916326 -234.9843 0 721100 -234.98442 -234.98442 -2.6041422 -2.1226289 -3.3675843 -2.3222133 -234.98442 0 721200 -234.98443 -234.98443 -1.7517911 -2.4084035 -3.0163437 0.16937393 -234.98443 0 721300 -234.98445 -234.98445 -0.23570184 -1.1336464 -1.7155961 2.1421369 -234.98445 0 721400 -234.98445 -234.98445 0.0034865628 0.040942416 0.024537224 -0.055019952 -234.98445 0 721500 -234.98445 -234.98445 -0.011464696 -0.0077074146 -0.0093655378 -0.017321137 -234.98445 0 721600 -234.98445 -234.98445 -0.01026009 -0.017040334 -0.020749496 0.0070095615 -234.98445 0 721700 -234.98445 -234.98445 -0.061110698 -0.06360279 -0.050157802 -0.069571503 -234.98445 0 721800 -234.98445 -234.98445 8.8055843e-06 -0.00012581468 0.0001430895 9.1419334e-06 -234.98445 0 721900 -234.98445 -234.98445 -4.6366866e-06 -1.0248554e-05 5.9345065e-06 -9.5960124e-06 -234.98445 0 721986 -234.98445 -234.98445 1.8713453e-07 3.4509798e-07 3.5568749e-08 1.8073685e-07 -234.98445 0 Loop time of 20.023 on 1 procs for 1004 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.983458621 -234.984447778 -234.984447778 Force two-norm initial, final = 0.473277 9.73024e-10 Force max component initial, final = 0.442304 7.53349e-10 Final line search alpha, max atom move = 1 7.53349e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.159 | 18.159 | 18.159 | 0.0 | 90.69 Neigh | 0.44188 | 0.44188 | 0.44188 | 0.0 | 2.21 Comm | 0.34609 | 0.34609 | 0.34609 | 0.0 | 1.73 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.003212 | 0.003212 | 0.003212 | 0.0 | 0.02 Other | | 1.072 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 721986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721986 -235.04422 -235.04422 -65.698858 82.203221 -7.8617448 -271.43805 -235.04422 0 722000 -235.04569 -235.04569 -6.9748715 -13.005233 0.88760333 -8.8069845 -235.04569 0 722100 -235.04602 -235.04602 -0.24682243 -0.38902692 -2.4644297 2.1129893 -235.04602 0 722200 -235.04603 -235.04603 0.73235548 0.062063248 1.4833704 0.65163276 -235.04603 0 722300 -235.04603 -235.04603 -0.21386766 -2.0178226 1.0984536 0.27776602 -235.04603 0 722400 -235.04603 -235.04603 0.013386568 0.08697229 0.074117371 -0.12092996 -235.04603 0 722500 -235.04603 -235.04603 0.044002215 0.039684559 0.069476322 0.022845765 -235.04603 0 722600 -235.04603 -235.04603 -0.0061633848 0.012639793 -0.11523976 0.084109815 -235.04603 0 722700 -235.04603 -235.04603 0.0044621606 0.0023670474 0.0070843999 0.0039350345 -235.04603 0 722800 -235.04603 -235.04603 2.3543093e-05 -0.00021673884 -0.00043366833 0.00072103645 -235.04603 0 722900 -235.04603 -235.04603 -2.2550932e-06 -3.2132581e-06 -1.7941686e-06 -1.757853e-06 -235.04603 0 723000 -235.04603 -235.04603 -1.7325081e-08 -2.2377973e-08 -5.1083966e-08 2.1486695e-08 -235.04603 0 723046 -235.04603 -235.04603 -1.0596794e-09 -8.950513e-10 -2.9199393e-10 -1.991993e-09 -235.04603 0 Loop time of 21.1867 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.044223583 -235.046028053 -235.046028053 Force two-norm initial, final = 0.633375 1.02079e-11 Force max component initial, final = 0.592592 4.34903e-12 Final line search alpha, max atom move = 1 4.34903e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.987 | 18.987 | 18.987 | 0.0 | 89.62 Neigh | 0.55752 | 0.55752 | 0.55752 | 0.0 | 2.63 Comm | 0.58747 | 0.58747 | 0.58747 | 0.0 | 2.77 Output | 0.033126 | 0.033126 | 0.033126 | 0.0 | 0.16 Modify | 0.019191 | 0.019191 | 0.019191 | 0.0 | 0.09 Other | | 1.002 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 723046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723046 -235.12022 -235.12022 -79.711415 100.53227 -8.1273114 -331.5392 -235.12022 0 723100 -235.12289 -235.12289 -9.2008933 -12.178153 -3.6754722 -11.749055 -235.12289 0 723200 -235.12296 -235.12296 -1.3321891 -0.81748153 -4.7840582 1.6049725 -235.12296 0 723300 -235.12297 -235.12297 -0.86787839 -2.1527294 1.4664841 -1.9173899 -235.12297 0 723400 -235.12297 -235.12297 1.3822691 1.8663755 0.12976985 2.150662 -235.12297 0 723500 -235.12298 -235.12298 -0.60619944 -0.53834421 -0.76681263 -0.51344149 -235.12298 0 723600 -235.12298 -235.12298 0.11189285 0.053984137 -0.090198788 0.37189321 -235.12298 0 723700 -235.12298 -235.12298 -0.19167273 -0.18997658 -0.13087062 -0.25417099 -235.12298 0 723800 -235.12298 -235.12298 -0.003413778 -0.012999438 0.011621016 -0.0088629117 -235.12298 0 723900 -235.12298 -235.12298 0.0017381129 -0.0012341115 0.010749071 -0.0043006205 -235.12298 0 724000 -235.12298 -235.12298 0.00060935088 0.00032262954 0.00055064357 0.00095477952 -235.12298 0 724100 -235.12298 -235.12298 4.3154883e-05 -2.2717976e-05 2.3783063e-05 0.00012839956 -235.12298 0 724200 -235.12298 -235.12298 1.1606569e-08 -9.1166175e-08 1.9946315e-07 -7.3477268e-08 -235.12298 0 724300 -235.12298 -235.12298 2.1380279e-09 1.105879e-09 2.0644601e-09 3.2437446e-09 -235.12298 0 724331 -235.12298 -235.12298 6.936534e-10 1.1341034e-09 5.9465443e-10 3.5220235e-10 -235.12298 0 Loop time of 26.032 on 1 procs for 1285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.120215412 -235.122975338 -235.122975338 Force two-norm initial, final = 0.773812 5.48745e-12 Force max component initial, final = 0.723643 2.4744e-12 Final line search alpha, max atom move = 1 2.4744e-12 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.028 | 23.028 | 23.028 | 0.0 | 88.46 Neigh | 0.91839 | 0.91839 | 0.91839 | 0.0 | 3.53 Comm | 0.60781 | 0.60781 | 0.60781 | 0.0 | 2.33 Output | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.00 Modify | 0.032086 | 0.032086 | 0.032086 | 0.0 | 0.12 Other | | 1.445 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 143 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 : 724331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724331 -235.20976 -235.20976 -93.053264 113.05181 -7.5300811 -384.68152 -235.20976 0 724400 -235.21339 -235.21339 0.95192988 -4.6373869 17.317983 -9.8248064 -235.21339 0 724500 -235.21353 -235.21353 0.067111325 1.553676 -2.3544439 1.0021018 -235.21353 0 724600 -235.21353 -235.21353 0.026740069 -0.30143075 0.21172508 0.16992588 -235.21353 0 724700 -235.21353 -235.21353 -0.032419653 0.035406537 -0.11599587 -0.016669623 -235.21353 0 724800 -235.21353 -235.21353 0.00036246907 -0.0004404962 0.00039747106 0.0011304324 -235.21353 0 724900 -235.21353 -235.21353 -0.00040976997 -0.00050559405 2.0360742e-05 -0.00074407661 -235.21353 0 725000 -235.21353 -235.21353 0.000412016 0.00013588304 0.0005027489 0.00059741606 -235.21353 0 725100 -235.21353 -235.21353 -0.00024932548 -0.00041429187 -0.00016240685 -0.00017127771 -235.21353 0 725115 -235.21353 -235.21353 6.4502532e-08 -3.6937254e-07 4.0308869e-07 1.5979144e-07 -235.21353 0 Loop time of 16.1755 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 = -235.209758505 -235.213530328 -235.213530328 Force two-norm initial, final = 0.895475 3.65059e-09 Force max component initial, final = 0.839416 8.79385e-10 Final line search alpha, max atom move = 1 8.79385e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 86.78 Neigh | 0.80369 | 0.80369 | 0.80369 | 0.0 | 4.97 Comm | 0.52596 | 0.52596 | 0.52596 | 0.0 | 3.25 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.018551 | 0.018551 | 0.018551 | 0.0 | 0.11 Other | | 0.7904 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 725115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725115 -235.31039 -235.31039 -102.27642 120.54165 -4.7402942 -422.6306 -235.31039 0 725200 -235.31494 -235.31494 7.1134917 14.183958 -7.758748 14.915265 -235.31494 0 725300 -235.31505 -235.31505 0.90287022 1.1373996 0.54685305 1.0243581 -235.31505 0 725400 -235.31505 -235.31505 -1.331986 -1.6692333 -0.48609953 -1.8406251 -235.31505 0 725500 -235.31505 -235.31505 0.0018298216 -0.0002222717 0.006104553 -0.00039281657 -235.31505 0 725572 -235.31505 -235.31505 -0.00094568406 -0.0023021765 0.0012026213 -0.001737497 -235.31505 0 Loop time of 9.84143 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31039385 -235.315054817 -235.315054817 Force two-norm initial, final = 0.981684 9.91703e-06 Force max component initial, final = 0.921946 5.01946e-06 Final line search alpha, max atom move = 1 5.01946e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2693 | 8.2693 | 8.2693 | 0.0 | 84.03 Neigh | 0.91248 | 0.91248 | 0.91248 | 0.0 | 9.27 Comm | 0.21581 | 0.21581 | 0.21581 | 0.0 | 2.19 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.01 Other | | 0.4424 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 127 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725572 -235.41836 -235.41836 -108.71004 119.65843 -0.36689376 -445.42167 -235.41836 0 725600 -235.42318 -235.42318 11.034885 21.908729 8.2455835 2.9503437 -235.42318 0 725700 -235.42362 -235.42362 -3.7531778 -3.8065402 -3.1188235 -4.3341697 -235.42362 0 725800 -235.42363 -235.42363 0.18619646 0.19675699 -0.10348143 0.46531382 -235.42363 0 725900 -235.42364 -235.42364 -0.023279666 -0.1320685 -0.22460224 0.28683174 -235.42364 0 726000 -235.42364 -235.42364 0.30337458 0.50537293 0.057170735 0.34758008 -235.42364 0 726080 -235.42364 -235.42364 -0.010429964 -0.017642762 -0.0084049445 -0.005242186 -235.42364 0 Loop time of 10.5655 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 = -235.418362373 -235.423637073 -235.423637073 Force two-norm initial, final = 1.03034 5.741e-05 Force max component initial, final = 0.971347 3.8453e-05 Final line search alpha, max atom move = 1 3.8453e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2192 | 9.2192 | 9.2192 | 0.0 | 87.26 Neigh | 0.61918 | 0.61918 | 0.61918 | 0.0 | 5.86 Comm | 0.21595 | 0.21595 | 0.21595 | 0.0 | 2.04 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.01 Other | | 0.5094 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 726080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726080 -235.52851 -235.52851 -108.16071 111.22332 7.2367673 -442.94222 -235.52851 0 726100 -235.53308 -235.53308 -14.080158 38.705209 -35.636737 -45.308945 -235.53308 0 726200 -235.53385 -235.53385 -1.9604624 -5.213671 -2.2522955 1.5845791 -235.53385 0 726300 -235.53387 -235.53387 -0.99411495 -2.3451054 -0.33443139 -0.30280807 -235.53387 0 726400 -235.53387 -235.53387 -0.20687645 -0.15559219 -0.30449359 -0.16054358 -235.53387 0 726500 -235.53387 -235.53387 -0.1768771 -0.35770164 0.0015343849 -0.17446404 -235.53387 0 726600 -235.53387 -235.53387 -0.036771337 0.015172759 -0.068143465 -0.057343304 -235.53387 0 726700 -235.53387 -235.53387 -0.0036433959 -0.0085119221 -0.0062795061 0.0038612404 -235.53387 0 726800 -235.53387 -235.53387 0.0053637167 0.0028504856 0.0042192736 0.0090213908 -235.53387 0 726900 -235.53387 -235.53387 -7.5290316e-08 -1.3647582e-06 8.9983875e-07 2.3904847e-07 -235.53387 0 727000 -235.53387 -235.53387 -1.8398074e-09 2.9933734e-08 4.5622893e-09 -4.0015445e-08 -235.53387 0 727100 -235.53387 -235.53387 -1.9408159e-09 -1.6330966e-09 -1.792456e-09 -2.3968951e-09 -235.53387 0 727107 -235.53387 -235.53387 7.9551795e-11 -4.3786746e-09 5.0822356e-09 -4.6490562e-10 -235.53387 0 Loop time of 20.7548 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.52850749 -235.533874651 -235.533874651 Force two-norm initial, final = 1.02092 1.50428e-11 Force max component initial, final = 0.965616 1.10765e-11 Final line search alpha, max atom move = 1 1.10765e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.39 | 18.39 | 18.39 | 0.0 | 88.61 Neigh | 0.7305 | 0.7305 | 0.7305 | 0.0 | 3.52 Comm | 0.35483 | 0.35483 | 0.35483 | 0.0 | 1.71 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.019074 | 0.019074 | 0.019074 | 0.0 | 0.09 Other | | 1.26 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 727107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727107 -235.63404 -235.63404 -102.31077 91.373923 17.450099 -415.75634 -235.63404 0 727200 -235.63884 -235.63884 -6.3262026 -18.161056 -9.3519338 8.5343823 -235.63884 0 727300 -235.63887 -235.63887 -0.78389627 -0.8050996 -2.321813 0.77522384 -235.63887 0 727400 -235.63887 -235.63887 -0.50970177 -1.768384 -1.0112053 1.2504839 -235.63887 0 727500 -235.63888 -235.63888 0.091171478 0.02225091 0.039920309 0.21134322 -235.63888 0 727600 -235.63888 -235.63888 -0.047473937 -0.22980023 -0.048896816 0.13627524 -235.63888 0 727700 -235.63888 -235.63888 -0.033893092 -0.019633354 -0.026287808 -0.055758113 -235.63888 0 727800 -235.63888 -235.63888 0.08531349 0.020263584 0.13947548 0.096201407 -235.63888 0 727900 -235.63888 -235.63888 -0.00042185227 0.00017887785 0.0015817163 -0.003026151 -235.63888 0 728000 -235.63888 -235.63888 -1.568289e-06 -4.3737165e-06 1.332291e-06 -1.6634414e-06 -235.63888 0 728100 -235.63888 -235.63888 -8.4454007e-09 -1.2017998e-08 -7.9721398e-09 -5.3460638e-09 -235.63888 0 728200 -235.63888 -235.63888 8.8981998e-09 1.062044e-08 3.2150549e-08 -1.607639e-08 -235.63888 0 728300 -235.63888 -235.63888 -5.3179222e-10 3.5353788e-10 5.4997973e-10 -2.4988943e-09 -235.63888 0 728328 -235.63888 -235.63888 6.0149862e-10 8.2905869e-10 -2.4525927e-09 3.4280299e-09 -235.63888 0 Loop time of 24.6156 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.6340408 -235.63887534 -235.63887534 Force two-norm initial, final = 0.952796 1.02874e-11 Force max component initial, final = 0.906057 7.47192e-12 Final line search alpha, max atom move = 1 7.47192e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.014 | 22.014 | 22.014 | 0.0 | 89.43 Neigh | 0.64001 | 0.64001 | 0.64001 | 0.0 | 2.60 Comm | 0.59845 | 0.59845 | 0.59845 | 0.0 | 2.43 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.0036442 | 0.0036442 | 0.0036442 | 0.0 | 0.01 Other | | 1.359 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728328 -235.72693 -235.72693 -89.446277 60.724026 30.642475 -359.70533 -235.72693 0 728400 -235.73053 -235.73053 2.613754 7.4871565 -3.4900471 3.8441525 -235.73053 0 728500 -235.73061 -235.73061 0.14756229 -0.49153229 0.046782328 0.88743682 -235.73061 0 728600 -235.73061 -235.73061 0.20126008 -0.12715958 -0.13585204 0.86679185 -235.73061 0 728700 -235.73061 -235.73061 1.2118241 1.3131702 0.7997424 1.5225596 -235.73061 0 728800 -235.73061 -235.73061 -0.049848052 -0.066673526 -0.15344381 0.070573178 -235.73061 0 728900 -235.73061 -235.73061 -0.0067256311 -0.033198557 0.008792947 0.0042287171 -235.73061 0 729000 -235.73061 -235.73061 -0.0023151296 -0.0043282696 0.0047315835 -0.0073487026 -235.73061 0 729100 -235.73061 -235.73061 -1.5587326e-05 -0.00074994729 0.0013020051 -0.00059881977 -235.73061 0 729111 -235.73061 -235.73061 4.1017012e-05 3.1901838e-05 5.5169629e-05 3.597957e-05 -235.73061 0 Loop time of 16.094 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.726926311 -235.730608343 -235.730608343 Force two-norm initial, final = 0.819207 5.18715e-07 Force max component initial, final = 0.783674 1.20167e-07 Final line search alpha, max atom move = 1 1.20167e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.084 | 14.084 | 14.084 | 0.0 | 87.51 Neigh | 0.82332 | 0.82332 | 0.82332 | 0.0 | 5.12 Comm | 0.25563 | 0.25563 | 0.25563 | 0.0 | 1.59 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0022888 | 0.0022888 | 0.0022888 | 0.0 | 0.01 Other | | 0.9281 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729111 -235.79886 -235.79886 -68.13074 21.598241 47.400008 -273.39047 -235.79886 0 729200 -235.80094 -235.80094 -4.5210316 4.7871416 -1.3171563 -17.03308 -235.80094 0 729300 -235.80103 -235.80103 0.96707551 -1.2697475 2.9453209 1.2256531 -235.80103 0 729400 -235.80104 -235.80104 0.82030544 0.83620504 0.79370678 0.83100451 -235.80104 0 729500 -235.80104 -235.80104 0.074592749 -0.34371329 0.79879526 -0.23130372 -235.80104 0 729600 -235.80104 -235.80104 -0.094150114 -0.02813363 -0.35439963 0.10008292 -235.80104 0 729700 -235.80104 -235.80104 0.00025367932 -0.00077824566 -0.0010998284 0.002639112 -235.80104 0 729800 -235.80104 -235.80104 5.5497696e-07 2.6546188e-06 -4.4643755e-08 -9.4504414e-07 -235.80104 0 729900 -235.80104 -235.80104 1.1879684e-08 1.679298e-08 7.2224132e-09 1.1623659e-08 -235.80104 0 730000 -235.80104 -235.80104 -4.4259682e-10 -7.1329506e-10 -9.2865514e-10 3.1415974e-10 -235.80104 0 730016 -235.80104 -235.80104 6.0548671e-10 -1.5679898e-09 2.4539246e-09 9.3052534e-10 -235.80104 0 Loop time of 18.9795 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.798864289 -235.801037029 -235.801037029 Force two-norm initial, final = 0.623163 7.40969e-12 Force max component initial, final = 0.595476 5.34375e-12 Final line search alpha, max atom move = 1 5.34375e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.263 | 16.263 | 16.263 | 0.0 | 85.69 Neigh | 1.2727 | 1.2727 | 1.2727 | 0.0 | 6.71 Comm | 0.44999 | 0.44999 | 0.44999 | 0.0 | 2.37 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.018721 | 0.018721 | 0.018721 | 0.0 | 0.10 Other | | 0.9744 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 184 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 : 730016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730016 -235.84296 -235.84296 -42.107627 -25.150938 64.629183 -165.80113 -235.84296 0 730100 -235.84377 -235.84377 -2.5829484 -3.7152011 -1.4356539 -2.5979901 -235.84377 0 730200 -235.84378 -235.84378 1.7853947 2.0811877 2.0852618 1.1897345 -235.84378 0 730300 -235.84379 -235.84379 0.067182748 0.090431235 0.17002459 -0.058907579 -235.84379 0 730400 -235.84379 -235.84379 -0.026175302 -0.0003420454 0.087050342 -0.1652342 -235.84379 0 730500 -235.84379 -235.84379 -0.047261484 -0.089740013 -0.099592106 0.047547666 -235.84379 0 730600 -235.84379 -235.84379 -0.052334372 0.020213908 -0.070116542 -0.10710048 -235.84379 0 730700 -235.84379 -235.84379 0.00032045395 -0.026944279 -0.0074444664 0.035350107 -235.84379 0 730800 -235.84379 -235.84379 0.0013894545 -0.043304481 0.033819707 0.013653138 -235.84379 0 730900 -235.84379 -235.84379 -0.0026714522 0.018497162 -0.057158293 0.030646775 -235.84379 0 731000 -235.84379 -235.84379 -0.0010605947 0.024969949 0.018151368 -0.046303102 -235.84379 0 731100 -235.84379 -235.84379 -4.8328134e-05 -0.00060290871 3.1210848e-05 0.00042671346 -235.84379 0 731200 -235.84379 -235.84379 -6.3685724e-06 6.3121252e-06 -1.6491516e-05 -8.9263259e-06 -235.84379 0 731300 -235.84379 -235.84379 -1.1313846e-07 1.0959115e-06 6.2807009e-08 -1.4981339e-06 -235.84379 0 731400 -235.84379 -235.84379 3.0355895e-08 2.0181894e-08 3.5237325e-08 3.5648464e-08 -235.84379 0 731486 -235.84379 -235.84379 -3.520062e-10 1.2765949e-10 2.4004263e-09 -3.5841044e-09 -235.84379 0 Loop time of 11.1027 on 1 procs for 1470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.842963047 -235.843787238 -235.843787238 Force two-norm initial, final = 0.401438 9.78586e-12 Force max component initial, final = 0.361068 7.80579e-12 Final line search alpha, max atom move = 1 7.80579e-12 Iterations, force evaluations = 1470 2940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6457 | 9.6457 | 9.6457 | 0.0 | 86.88 Neigh | 0.57158 | 0.57158 | 0.57158 | 0.0 | 5.15 Comm | 0.26948 | 0.26948 | 0.26948 | 0.0 | 2.43 Output | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.01 Modify | 0.003474 | 0.003474 | 0.003474 | 0.0 | 0.03 Other | | 0.6117 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 731486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731486 -235.85573 -235.85573 -11.890631 -71.875068 81.307759 -45.104584 -235.85573 0 731500 -235.85583 -235.85583 10.01678 -3.4761679 17.863529 15.662977 -235.85583 0 731600 -235.85584 -235.85584 -0.37906089 -0.86239152 -0.54866804 0.27387689 -235.85584 0 731700 -235.85584 -235.85584 -0.69941231 -1.3261874 -1.7525425 0.98049299 -235.85584 0 731800 -235.85584 -235.85584 0.57730222 0.92811812 0.27344698 0.53034156 -235.85584 0 731900 -235.85584 -235.85584 -0.0880191 -0.11164478 -0.11358395 -0.038828563 -235.85584 0 732000 -235.85584 -235.85584 -0.052201727 -0.091208115 -0.030062999 -0.035334067 -235.85584 0 732100 -235.85584 -235.85584 -0.059383291 -0.03155475 -0.05712879 -0.089466332 -235.85584 0 732200 -235.85584 -235.85584 0.16329199 0.25499707 0.16387376 0.071005136 -235.85584 0 732300 -235.85584 -235.85584 0.017535774 -0.0064919649 0.043125198 0.015974089 -235.85584 0 732400 -235.85584 -235.85584 0.0066152975 0.0023126696 -0.0041664956 0.021699718 -235.85584 0 732486 -235.85584 -235.85584 0.00044687062 0.0012715649 0.00010944419 -4.039719e-05 -235.85584 0 Loop time of 4.88796 on 1 procs for 1000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.855729407 -235.855842671 -235.855842671 Force two-norm initial, final = 0.257691 5.69546e-06 Force max component initial, final = 0.177046 2.76905e-06 Final line search alpha, max atom move = 1 2.76905e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5043 | 4.5043 | 4.5043 | 0.0 | 92.15 Neigh | 0.032117 | 0.032117 | 0.032117 | 0.0 | 0.66 Comm | 0.09265 | 0.09265 | 0.09265 | 0.0 | 1.90 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.01 Modify | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 0.04 Other | | 0.2563 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 732486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732486 -235.83826 -235.83826 17.13798 -114.06845 94.10905 71.373337 -235.83826 0 732500 -235.83844 -235.83844 8.0234979 13.101352 4.8799476 6.0891946 -235.83844 0 732600 -235.83847 -235.83847 0.0075319021 0.24402392 0.088152532 -0.30958074 -235.83847 0 732700 -235.83847 -235.83847 0.01031693 0.26739554 -0.13936108 -0.097083668 -235.83847 0 732800 -235.83847 -235.83847 -0.18860355 0.00097385504 -0.32339712 -0.2433874 -235.83847 0 732900 -235.83847 -235.83847 0.027170942 0.2328302 -0.39215534 0.24083797 -235.83847 0 733000 -235.83847 -235.83847 0.001413021 0.008412546 0.0033763438 -0.0075498268 -235.83847 0 733100 -235.83847 -235.83847 0.0010059095 0.0035428198 -0.00037970634 -0.00014538487 -235.83847 0 733157 -235.83847 -235.83847 0.0011982349 -0.0024229347 0.0037433036 0.0022743358 -235.83847 0 Loop time of 5.08604 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.838258702 -235.838472986 -235.838472986 Force two-norm initial, final = 0.359904 1.09706e-05 Force max component initial, final = 0.248374 8.14966e-06 Final line search alpha, max atom move = 1 8.14966e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6673 | 4.6673 | 4.6673 | 0.0 | 91.77 Neigh | 0.058871 | 0.058871 | 0.058871 | 0.0 | 1.16 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 2.36 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.03 Other | | 0.2381 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 733157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733157 -235.79589 -235.79589 42.045478 -146.94211 102.32749 170.75105 -235.79589 0 733200 -235.79673 -235.79673 -7.3165462 -7.1183943 1.1176526 -15.948897 -235.79673 0 733300 -235.79677 -235.79677 1.0746539 2.5283872 -0.029738765 0.72531336 -235.79677 0 733400 -235.79677 -235.79677 0.22094056 0.25359166 0.38007299 0.029157034 -235.79677 0 733500 -235.79677 -235.79677 -0.15588653 -0.40936048 -0.043253715 -0.015045399 -235.79677 0 733600 -235.79677 -235.79677 -0.020073675 -0.060041131 -0.054477565 0.054297669 -235.79677 0 733700 -235.79677 -235.79677 0.0021226853 0.026682682 0.039361256 -0.059675882 -235.79677 0 733800 -235.79677 -235.79677 -0.045303399 -0.19544996 -0.048130618 0.10767038 -235.79677 0 733900 -235.79677 -235.79677 0.01077592 -0.00022943382 0.0089744188 0.023582774 -235.79677 0 734000 -235.79677 -235.79677 -7.9850049e-05 0.001121139 0.0045153892 -0.0058760783 -235.79677 0 734100 -235.79677 -235.79677 0.0060501891 0.001825534 -0.00010826717 0.0164333 -235.79677 0 734200 -235.79677 -235.79677 -0.0082116648 -0.0030800203 -0.0048715716 -0.016683403 -235.79677 0 734300 -235.79677 -235.79677 3.9760023e-07 1.0813084e-05 -1.6472962e-05 6.8526785e-06 -235.79677 0 734331 -235.79677 -235.79677 5.4623472e-08 2.1639835e-05 -1.3216346e-05 -8.2596183e-06 -235.79677 0 Loop time of 22.3781 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.795891691 -235.796771133 -235.796771133 Force two-norm initial, final = 0.546415 5.82332e-08 Force max component initial, final = 0.371812 4.71387e-08 Final line search alpha, max atom move = 1 4.71387e-08 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.559 | 20.559 | 20.559 | 0.0 | 91.87 Neigh | 0.16485 | 0.16485 | 0.16485 | 0.0 | 0.74 Comm | 0.34128 | 0.34128 | 0.34128 | 0.0 | 1.53 Output | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.00 Modify | 0.0034347 | 0.0034347 | 0.0034347 | 0.0 | 0.02 Other | | 1.309 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 734331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734331 -235.73651 -235.73651 59.989106 -165.61358 103.5952 241.9857 -235.73651 0 734400 -235.73812 -235.73812 -1.1766171 -2.4656021 0.089775251 -1.1540244 -235.73812 0 734500 -235.73815 -235.73815 -0.29512236 0.17098945 0.12820383 -1.1845604 -235.73815 0 734600 -235.73815 -235.73815 -0.37810663 -0.42488128 -0.24673774 -0.46270086 -235.73815 0 734700 -235.73815 -235.73815 0.41242962 0.58006665 0.45055136 0.20667085 -235.73815 0 734800 -235.73815 -235.73815 -0.017965802 0.086069501 0.062570968 -0.20253788 -235.73815 0 734900 -235.73815 -235.73815 -0.12062025 -0.064876936 -0.10432787 -0.19265594 -235.73815 0 735000 -235.73815 -235.73815 -0.012590665 -0.048613264 0.048407174 -0.037565905 -235.73815 0 735100 -235.73815 -235.73815 -0.00058187932 -0.000113061 -0.00021726001 -0.0014153169 -235.73815 0 735200 -235.73815 -235.73815 0.00022340074 0.00028768491 0.00013609756 0.00024641975 -235.73815 0 735300 -235.73815 -235.73815 -0.0001212377 -0.00012949338 -0.00019369378 -4.0525931e-05 -235.73815 0 735400 -235.73815 -235.73815 -5.9247375e-09 -1.6458321e-07 1.2898827e-07 1.7820721e-08 -235.73815 0 735500 -235.73815 -235.73815 4.1553526e-09 1.4794389e-10 5.8553621e-09 6.4627519e-09 -235.73815 0 735549 -235.73815 -235.73815 -2.2876466e-09 9.6826131e-10 -5.0311801e-09 -2.8000209e-09 -235.73815 0 Loop time of 24.3442 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.736507208 -235.738154518 -235.738154518 Force two-norm initial, final = 0.689182 1.32084e-11 Force max component initial, final = 0.526981 1.09562e-11 Final line search alpha, max atom move = 1 1.09562e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.077 | 22.077 | 22.077 | 0.0 | 90.69 Neigh | 0.43946 | 0.43946 | 0.43946 | 0.0 | 1.81 Comm | 0.47774 | 0.47774 | 0.47774 | 0.0 | 1.96 Output | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.00 Modify | 0.020107 | 0.020107 | 0.020107 | 0.0 | 0.08 Other | | 1.33 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 735549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735549 -235.6685 -235.6685 69.509894 -171.68513 99.418646 280.79616 -235.6685 0 735600 -235.67055 -235.67055 0.8810988 -1.9392358 17.501441 -12.918908 -235.67055 0 735700 -235.67064 -235.67064 -0.66058311 -1.9116621 0.97768699 -1.0477742 -235.67064 0 735800 -235.67064 -235.67064 0.91435885 1.0579652 1.4341268 0.25098461 -235.67064 0 735900 -235.67065 -235.67065 0.36910908 0.14594165 0.54489489 0.4164907 -235.67065 0 736000 -235.67065 -235.67065 -0.36175231 -0.3824663 -0.018796671 -0.68399396 -235.67065 0 736100 -235.67065 -235.67065 0.064122364 0.052182343 0.083126014 0.057058736 -235.67065 0 736200 -235.67065 -235.67065 -0.0087507532 0.019516618 -0.027198806 -0.018570071 -235.67065 0 736280 -235.67065 -235.67065 -0.0058865782 -0.010081166 -0.0069280477 -0.00065052092 -235.67065 0 Loop time of 15.3509 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 = -235.668498069 -235.670646156 -235.670646156 Force two-norm initial, final = 0.763195 2.90627e-05 Force max component initial, final = 0.611594 2.19678e-05 Final line search alpha, max atom move = 1 2.19678e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 87.10 Neigh | 0.9504 | 0.9504 | 0.9504 | 0.0 | 6.19 Comm | 0.37009 | 0.37009 | 0.37009 | 0.0 | 2.41 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.018489 | 0.018489 | 0.018489 | 0.0 | 0.12 Other | | 0.6412 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 146 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 : 736280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736280 -235.59935 -235.59935 71.761462 -164.85246 90.802688 289.33416 -235.59935 0 736300 -235.60136 -235.60136 4.5181734 10.905136 -1.4932704 4.1426544 -235.60136 0 736400 -235.60156 -235.60156 7.8556734 11.866493 -0.48015376 12.180681 -235.60156 0 736500 -235.60157 -235.60157 -0.76054171 -0.23761911 -0.33324506 -1.710761 -235.60157 0 736600 -235.60157 -235.60157 0.30812415 0.25677184 0.09362906 0.57397155 -235.60157 0 736700 -235.60157 -235.60157 0.0024648279 -0.018200728 0.004784086 0.020811126 -235.60157 0 736800 -235.60157 -235.60157 -0.0074725524 -0.009935744 -0.0043010501 -0.0081808631 -235.60157 0 736900 -235.60157 -235.60157 0.0001035833 -0.0016717696 -0.00026837335 0.0022508929 -235.60157 0 737000 -235.60157 -235.60157 -3.2063209e-08 -2.9399262e-06 -3.3352272e-06 6.1789638e-06 -235.60157 0 737100 -235.60157 -235.60157 8.8445383e-09 3.2424774e-08 -2.5957313e-08 2.0066154e-08 -235.60157 0 737174 -235.60157 -235.60157 -1.1284293e-08 -6.3866442e-09 -2.3119162e-09 -2.5154318e-08 -235.60157 0 Loop time of 18.0381 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.599346118 -235.601570335 -235.601570335 Force two-norm initial, final = 0.766941 5.68788e-11 Force max component initial, final = 0.630305 5.47924e-11 Final line search alpha, max atom move = 1 5.47924e-11 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.078 | 16.078 | 16.078 | 0.0 | 89.13 Neigh | 0.621 | 0.621 | 0.621 | 0.0 | 3.44 Comm | 0.44303 | 0.44303 | 0.44303 | 0.0 | 2.46 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0028155 | 0.0028155 | 0.0028155 | 0.0 | 0.02 Other | | 0.8931 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 737174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737174 -235.53496 -235.53496 68.292321 -147.03345 78.412297 273.49812 -235.53496 0 737200 -235.53669 -235.53669 -1.4897471 2.50451 6.9148378 -13.888589 -235.53669 0 737300 -235.5369 -235.5369 1.4535197 5.1231556 2.518084 -3.2806804 -235.5369 0 737400 -235.5369 -235.5369 0.65407306 1.4761021 0.83654237 -0.3504253 -235.5369 0 737500 -235.5369 -235.5369 0.94824626 1.879551 0.78539927 0.17978852 -235.5369 0 737600 -235.5369 -235.5369 -0.0045062485 -0.0071316131 -0.032074513 0.025687381 -235.5369 0 737686 -235.5369 -235.5369 0.0101896 0.0065481357 0.0049884295 0.019032234 -235.5369 0 Loop time of 10.4816 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 = -235.534956449 -235.536900562 -235.536900562 Force two-norm initial, final = 0.712045 4.96949e-05 Force max component initial, final = 0.595928 4.14656e-05 Final line search alpha, max atom move = 1 4.14656e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1342 | 9.1342 | 9.1342 | 0.0 | 87.15 Neigh | 0.4267 | 0.4267 | 0.4267 | 0.0 | 4.07 Comm | 0.32897 | 0.32897 | 0.32897 | 0.0 | 3.14 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.17 Other | | 0.5735 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 737686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737686 -235.47972 -235.47972 58.856975 -123.86552 63.786191 236.65026 -235.47972 0 737700 -235.48087 -235.48087 16.728554 -21.345924 81.126777 -9.5951898 -235.48087 0 737800 -235.48115 -235.48115 -1.43025 -0.0036374681 -1.2229463 -3.0641664 -235.48115 0 737900 -235.48115 -235.48115 1.2388769 1.8236172 0.75909981 1.1339138 -235.48115 0 738000 -235.48116 -235.48116 0.030451249 -0.095366086 0.41045542 -0.22373558 -235.48116 0 738100 -235.48116 -235.48116 -0.0068245986 -0.045939057 0.023772718 0.0016925437 -235.48116 0 738200 -235.48116 -235.48116 0.0066504995 0.0043477347 0.0047142431 0.010889521 -235.48116 0 738226 -235.48116 -235.48116 0.0086326767 0.016583502 0.014626534 -0.0053120057 -235.48116 0 Loop time of 11.0164 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479715003 -235.481156031 -235.481156031 Force two-norm initial, final = 0.610773 4.96367e-05 Force max component initial, final = 0.515735 3.61527e-05 Final line search alpha, max atom move = 1 3.61527e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5344 | 9.5344 | 9.5344 | 0.0 | 86.55 Neigh | 0.56165 | 0.56165 | 0.56165 | 0.0 | 5.10 Comm | 0.28259 | 0.28259 | 0.28259 | 0.0 | 2.57 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.02 Other | | 0.6358 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 738226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738226 -235.43665 -235.43665 44.981416 -96.685853 47.610941 184.01916 -235.43665 0 738300 -235.43751 -235.43751 0.83178022 1.1084616 1.0807447 0.30613439 -235.43751 0 738400 -235.43753 -235.43753 0.055732548 0.05259931 0.36549319 -0.25089485 -235.43753 0 738500 -235.43753 -235.43753 0.2179877 -0.92079887 0.69820676 0.87655521 -235.43753 0 738600 -235.43753 -235.43753 0.0019262615 0.0076552429 0.0011252698 -0.0030017282 -235.43753 0 738700 -235.43753 -235.43753 -0.000114145 0.0018481728 0.0029739809 -0.0051645887 -235.43753 0 738800 -235.43753 -235.43753 1.444e-05 -3.4007285e-06 0.00010216547 -5.5444744e-05 -235.43753 0 738900 -235.43753 -235.43753 4.6276317e-07 3.5345773e-07 9.5648486e-07 7.8346904e-08 -235.43753 0 739000 -235.43753 -235.43753 -6.3107696e-08 7.3831173e-08 -2.3861486e-07 -2.4539402e-08 -235.43753 0 739100 -235.43753 -235.43753 8.5958601e-09 1.2380024e-08 1.4167169e-08 -7.5961231e-10 -235.43753 0 739104 -235.43753 -235.43753 -4.0264635e-09 -5.2587631e-09 1.1378036e-09 -7.9584308e-09 -235.43753 0 Loop time of 17.4954 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 = -235.436645801 -235.437526127 -235.437526127 Force two-norm initial, final = 0.474482 2.25714e-11 Force max component initial, final = 0.401101 1.73457e-11 Final line search alpha, max atom move = 1 1.73457e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.785 | 15.785 | 15.785 | 0.0 | 90.22 Neigh | 0.4498 | 0.4498 | 0.4498 | 0.0 | 2.57 Comm | 0.30462 | 0.30462 | 0.30462 | 0.0 | 1.74 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0026715 | 0.0026715 | 0.0026715 | 0.0 | 0.02 Other | | 0.9528 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 739104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739104 -235.40771 -235.40771 30.09472 -64.169109 31.022934 123.43034 -235.40771 0 739200 -235.40811 -235.40811 0.22835753 -2.2963411 4.8874383 -1.9060246 -235.40811 0 739300 -235.40811 -235.40811 0.32933554 0.43859345 0.10140907 0.44800411 -235.40811 0 739400 -235.40811 -235.40811 0.25664581 0.23885726 0.43290891 0.098171273 -235.40811 0 739500 -235.40811 -235.40811 -0.24464928 -0.18526337 -0.37030016 -0.1783843 -235.40811 0 739600 -235.40811 -235.40811 0.069163526 -0.04153073 0.068477647 0.18054366 -235.40811 0 739700 -235.40811 -235.40811 0.03158249 0.00095024325 -0.040501468 0.13429869 -235.40811 0 739800 -235.40811 -235.40811 -0.063604483 -0.043370317 -0.021480466 -0.12596267 -235.40811 0 739900 -235.40811 -235.40811 0.0027876488 -0.005327245 -6.5455143e-05 0.013755646 -235.40811 0 740000 -235.40811 -235.40811 -1.2644945e-05 -1.9732768e-05 -2.7858226e-06 -1.5416244e-05 -235.40811 0 740100 -235.40811 -235.40811 8.6338618e-07 3.3209701e-06 -2.4676912e-07 -4.8404249e-07 -235.40811 0 740166 -235.40811 -235.40811 -8.0551847e-09 -5.6834767e-08 4.7752081e-08 -1.5082868e-08 -235.40811 0 Loop time of 20.7955 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407707253 -235.408109239 -235.408109239 Force two-norm initial, final = 0.317304 1.70467e-10 Force max component initial, final = 0.269072 1.23918e-10 Final line search alpha, max atom move = 1 1.23918e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 90.54 Neigh | 0.34663 | 0.34663 | 0.34663 | 0.0 | 1.67 Comm | 0.46644 | 0.46644 | 0.46644 | 0.0 | 2.24 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.019195 | 0.019195 | 0.019195 | 0.0 | 0.09 Other | | 1.133 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 740166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740166 -235.39405 -235.39405 14.206033 -30.174296 14.668342 58.124053 -235.39405 0 740200 -235.39414 -235.39414 -3.2696633 -2.004285 -5.1025678 -2.702137 -235.39414 0 740300 -235.39415 -235.39415 -0.023153956 -4.8553169 3.9001419 0.88571311 -235.39415 0 740400 -235.39415 -235.39415 -0.39372802 -0.095621451 -0.39804948 -0.68751313 -235.39415 0 740500 -235.39415 -235.39415 -0.16012681 -0.35451812 -0.32465167 0.19878935 -235.39415 0 740600 -235.39415 -235.39415 -0.0061183548 0.037904934 -0.012543791 -0.043716208 -235.39415 0 740700 -235.39415 -235.39415 0.00054744947 -1.4370933e-05 0.00012165846 0.0015350609 -235.39415 0 740800 -235.39415 -235.39415 -0.00081351571 -0.00071684358 -0.0013876394 -0.00033606418 -235.39415 0 740900 -235.39415 -235.39415 -1.4720581e-05 -1.6935864e-05 -1.6330523e-05 -1.0895357e-05 -235.39415 0 741000 -235.39415 -235.39415 -8.5723813e-10 1.8430132e-09 5.4273883e-10 -4.9574664e-09 -235.39415 0 741006 -235.39415 -235.39415 2.7129846e-09 1.9042269e-08 1.6981672e-09 -1.2601483e-08 -235.39415 0 Loop time of 16.3094 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394050819 -235.394148575 -235.394148575 Force two-norm initial, final = 0.149694 5.29565e-11 Force max component initial, final = 0.126718 4.1518e-11 Final line search alpha, max atom move = 1 4.1518e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.881 | 14.881 | 14.881 | 0.0 | 91.24 Neigh | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.90 Comm | 0.35198 | 0.35198 | 0.35198 | 0.0 | 2.16 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.11 Other | | 0.9096 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741006 -235.39617 -235.39617 -2.33235 4.3496531 -2.3994408 -8.9472623 -235.39617 0 741100 -235.39618 -235.39618 0.76423163 0.02009726 1.1441193 1.1284784 -235.39618 0 741200 -235.39618 -235.39618 0.68641498 1.6379892 0.4065099 0.014745863 -235.39618 0 741300 -235.39618 -235.39618 -0.088028796 0.069804197 0.027285299 -0.36117588 -235.39618 0 741400 -235.39618 -235.39618 0.023620722 0.024401065 0.023122452 0.023338648 -235.39618 0 741500 -235.39618 -235.39618 0.0017816988 -0.0025194255 0.0034496206 0.0044149012 -235.39618 0 741600 -235.39618 -235.39618 -0.0057696905 0.0040110714 -0.0058059096 -0.015514233 -235.39618 0 741700 -235.39618 -235.39618 -0.00042420472 -0.00015794045 -0.00066454559 -0.00045012812 -235.39618 0 741800 -235.39618 -235.39618 -2.4051746e-07 3.1540462e-06 3.5106794e-06 -7.386278e-06 -235.39618 0 741900 -235.39618 -235.39618 -1.6429872e-09 -1.5125235e-09 1.1729134e-08 -1.5145572e-08 -235.39618 0 741904 -235.39618 -235.39618 7.4088817e-09 4.0196249e-09 3.5208886e-09 1.4686132e-08 -235.39618 0 Loop time of 17.3412 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396167632 -235.396178933 -235.396178933 Force two-norm initial, final = 0.0247021 5.75652e-11 Force max component initial, final = 0.0195071 3.20192e-11 Final line search alpha, max atom move = 1 3.20192e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.803 | 15.803 | 15.803 | 0.0 | 91.13 Neigh | 0.085229 | 0.085229 | 0.085229 | 0.0 | 0.49 Comm | 0.36781 | 0.36781 | 0.36781 | 0.0 | 2.12 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0025504 | 0.0025504 | 0.0025504 | 0.0 | 0.01 Other | | 1.082 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 741904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741904 -235.41397 -235.41397 -18.782528 37.443353 -18.906617 -74.884319 -235.41397 0 742000 -235.41412 -235.41412 0.62950531 -3.8130656 -1.0369885 6.73857 -235.41412 0 742100 -235.41412 -235.41412 0.8745972 0.46814625 1.600723 0.55492231 -235.41412 0 742200 -235.41412 -235.41412 -0.1397841 0.028820651 0.31661058 -0.76478353 -235.41412 0 742300 -235.41412 -235.41412 -0.091455136 -0.1175767 -0.078329564 -0.078459149 -235.41412 0 742400 -235.41412 -235.41412 0.0050270489 0.041439185 -0.010411393 -0.015946644 -235.41412 0 742480 -235.41412 -235.41412 -0.00047081182 -0.00051328158 -0.00067477906 -0.00022437483 -235.41412 0 Loop time of 11.5007 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413970782 -235.414124393 -235.414124393 Force two-norm initial, final = 0.191183 2.39395e-06 Force max component initial, final = 0.163264 1.47112e-06 Final line search alpha, max atom move = 1 1.47112e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 90.47 Neigh | 0.35722 | 0.35722 | 0.35722 | 0.0 | 3.11 Comm | 0.24613 | 0.24613 | 0.24613 | 0.0 | 2.14 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.01 Other | | 0.4914 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 742480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742480 -235.44678 -235.44678 -33.904125 69.780021 -34.494302 -136.9981 -235.44678 0 742500 -235.44723 -235.44723 6.2762108 17.76248 -18.797564 19.863717 -235.44723 0 742600 -235.44728 -235.44728 -1.0528334 -2.4093091 -0.10903458 -0.64015668 -235.44728 0 742700 -235.44728 -235.44728 -0.64426566 -0.58962723 -1.413046 0.069876229 -235.44728 0 742800 -235.44728 -235.44728 -0.056059037 0.12414862 0.12986841 -0.42219415 -235.44728 0 742900 -235.44728 -235.44728 -0.014457247 -0.0098984076 -0.021393918 -0.012079415 -235.44728 0 743000 -235.44728 -235.44728 -0.013257846 -0.014519222 -0.018119303 -0.0071350129 -235.44728 0 743081 -235.44728 -235.44728 0.029388886 -0.00095406465 0.059719574 0.029401148 -235.44728 0 Loop time of 12.1571 on 1 procs for 601 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 = -235.446781354 -235.447282573 -235.447282573 Force two-norm initial, final = 0.35062 0.000147266 Force max component initial, final = 0.298668 0.000130188 Final line search alpha, max atom move = 1 0.000130188 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 90.36 Neigh | 0.2703 | 0.2703 | 0.2703 | 0.0 | 2.22 Comm | 0.28261 | 0.28261 | 0.28261 | 0.0 | 2.32 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.01 Other | | 0.6169 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743081 -235.49321 -235.49321 -47.572222 99.126151 -49.682645 -192.16017 -235.49321 0 743100 -235.49405 -235.49405 -15.589399 -3.975447 -16.248558 -26.544192 -235.49405 0 743200 -235.49419 -235.49419 -0.22407459 -0.053139296 -0.87014672 0.25106224 -235.49419 0 743300 -235.4942 -235.4942 1.5917908 2.7311766 0.2491885 1.7950074 -235.4942 0 743400 -235.4942 -235.4942 -0.083099311 0.38106242 -1.1339675 0.50360711 -235.4942 0 743500 -235.4942 -235.4942 0.089596337 -0.44667404 0.3563115 0.35915156 -235.4942 0 743600 -235.4942 -235.4942 0.088203199 -0.2618273 0.0058408975 0.52059599 -235.4942 0 743700 -235.4942 -235.4942 -0.080363819 -0.15915781 -0.10925972 0.027326068 -235.4942 0 743800 -235.4942 -235.4942 -0.0001107364 -0.006995418 -0.0024192835 0.0090824924 -235.4942 0 743888 -235.4942 -235.4942 -1.7911981e-05 -2.0052941e-05 -1.9920434e-05 -1.376257e-05 -235.4942 0 Loop time of 16.7509 on 1 procs for 807 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 = -235.493212627 -235.49420393 -235.49420393 Force two-norm initial, final = 0.493507 9.65445e-08 Force max component initial, final = 0.418885 4.37009e-08 Final line search alpha, max atom move = 1 4.37009e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.824 | 14.824 | 14.824 | 0.0 | 88.49 Neigh | 0.7205 | 0.7205 | 0.7205 | 0.0 | 4.30 Comm | 0.40673 | 0.40673 | 0.40673 | 0.0 | 2.43 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.034615 | 0.034615 | 0.034615 | 0.0 | 0.21 Other | | 0.7652 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743888 -235.55102 -235.55102 -59.023996 123.69079 -64.30765 -236.45513 -235.55102 0 743900 -235.55224 -235.55224 -10.231635 -2.8585111 -11.984997 -15.851395 -235.55224 0 744000 -235.55252 -235.55252 6.4007865 7.3349425 9.282698 2.584719 -235.55252 0 744100 -235.55255 -235.55255 1.4442504 3.9660036 0.8735005 -0.50675292 -235.55255 0 744200 -235.55255 -235.55255 -0.15968023 0.320147 -0.47855928 -0.32062841 -235.55255 0 744300 -235.55255 -235.55255 -0.40900219 -0.40404258 -0.18523745 -0.63772653 -235.55255 0 744400 -235.55255 -235.55255 0.02235872 0.046874583 0.20599294 -0.18579137 -235.55255 0 744476 -235.55255 -235.55255 0.0033523033 0.002534286 0.043151654 -0.03562903 -235.55255 0 Loop time of 12.9659 on 1 procs for 588 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 = -235.551024102 -235.552549086 -235.552549086 Force two-norm initial, final = 0.610444 0.000124943 Force max component initial, final = 0.515371 9.40458e-05 Final line search alpha, max atom move = 1 9.40458e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.815 | 10.815 | 10.815 | 0.0 | 83.41 Neigh | 1.1422 | 1.1422 | 1.1422 | 0.0 | 8.81 Comm | 0.2795 | 0.2795 | 0.2795 | 0.0 | 2.16 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.01 Other | | 0.7275 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 160 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 : 744476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744476 -235.61687 -235.61687 -65.990545 144.27538 -77.141156 -265.10586 -235.61687 0 744500 -235.6186 -235.6186 -3.3670018 19.172439 -10.983376 -18.290069 -235.6186 0 744600 -235.61881 -235.61881 -4.3539687 -6.4546382 -5.8273953 -0.77987254 -235.61881 0 744700 -235.61883 -235.61883 0.008952128 -0.29317102 0.35046344 -0.030436032 -235.61883 0 744800 -235.61883 -235.61883 -0.006626093 -0.043492374 -0.21435621 0.2379703 -235.61883 0 744900 -235.61883 -235.61883 -0.16620647 -0.48059238 -0.064542598 0.046515561 -235.61883 0 745000 -235.61883 -235.61883 0.10568055 0.095989908 0.30980118 -0.088749452 -235.61883 0 745100 -235.61883 -235.61883 0.017136938 -0.039112538 0.058755584 0.03176777 -235.61883 0 745200 -235.61883 -235.61883 0.0099561041 0.027162119 0.012978358 -0.010272164 -235.61883 0 745300 -235.61883 -235.61883 -0.010373467 -0.015383955 -0.016341867 0.00060542065 -235.61883 0 745400 -235.61883 -235.61883 -0.019072916 -0.030412938 -0.027639879 0.00083407016 -235.61883 0 745500 -235.61883 -235.61883 -0.0027972959 -0.01565259 0.037730292 -0.030469589 -235.61883 0 745600 -235.61883 -235.61883 -0.0019006712 -0.0023268993 -0.00092485369 -0.0024502607 -235.61883 0 745700 -235.61883 -235.61883 -0.0015606922 0.00044911933 -0.0029251831 -0.0022060127 -235.61883 0 745794 -235.61883 -235.61883 -2.5302165e-09 8.7803693e-07 -8.7410121e-07 -1.1526366e-08 -235.61883 0 Loop time of 26.8681 on 1 procs for 1318 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.616865101 -235.618827161 -235.618827161 Force two-norm initial, final = 0.69253 6.45622e-09 Force max component initial, final = 0.577719 1.91262e-09 Final line search alpha, max atom move = 0.5 9.56311e-10 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.946 | 23.946 | 23.946 | 0.0 | 89.12 Neigh | 0.80508 | 0.80508 | 0.80508 | 0.0 | 3.00 Comm | 0.54199 | 0.54199 | 0.54199 | 0.0 | 2.02 Output | 0.016988 | 0.016988 | 0.016988 | 0.0 | 0.06 Modify | 0.0035937 | 0.0035937 | 0.0035937 | 0.0 | 0.01 Other | | 1.554 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745794 -235.68603 -235.68603 -67.5454 159.02336 -87.260774 -274.39879 -235.68603 0 745800 -235.68747 -235.68747 -11.237976 -34.673116 -48.094287 49.053474 -235.68747 0 745900 -235.68816 -235.68816 -0.91116225 -1.4536869 -0.78047159 -0.49932822 -235.68816 0 746000 -235.68818 -235.68818 -0.3060741 -0.28685375 -0.70640626 0.075037711 -235.68818 0 746100 -235.68818 -235.68818 0.13434264 0.16200036 0.32062007 -0.07959252 -235.68818 0 746200 -235.68818 -235.68818 0.00026453277 0.0018028823 0.0013113434 -0.0023206274 -235.68818 0 746300 -235.68818 -235.68818 0.00019963617 0.0003509794 0.0014232017 -0.0011752726 -235.68818 0 746347 -235.68818 -235.68818 -0.00012580091 -3.9594921e-05 -0.00024205029 -9.5757506e-05 -235.68818 0 Loop time of 11.1521 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 = -235.68602501 -235.688176516 -235.688176516 Force two-norm initial, final = 0.730717 6.87302e-07 Force max component initial, final = 0.597857 5.27361e-07 Final line search alpha, max atom move = 1 5.27361e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7145 | 9.7145 | 9.7145 | 0.0 | 87.11 Neigh | 0.54614 | 0.54614 | 0.54614 | 0.0 | 4.90 Comm | 0.29828 | 0.29828 | 0.29828 | 0.0 | 2.67 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.01 Other | | 0.5915 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 746347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746347 -235.75228 -235.75228 -64.906497 162.27742 -94.902306 -262.09461 -235.75228 0 746400 -235.75417 -235.75417 0.43493141 -0.83004256 -1.265343 3.4001798 -235.75417 0 746500 -235.75426 -235.75426 2.9681513 2.0376407 2.60641 4.2604032 -235.75426 0 746600 -235.75426 -235.75426 -0.22976111 -0.26941355 -0.80944584 0.38957605 -235.75426 0 746700 -235.75426 -235.75426 0.62483831 -1.3967777 1.4873431 1.7839495 -235.75426 0 746800 -235.75426 -235.75426 0.23680405 -0.38122914 0.22395707 0.86768422 -235.75426 0 746900 -235.75426 -235.75426 0.041326682 0.025999043 -0.039121284 0.13710229 -235.75426 0 746958 -235.75426 -235.75426 -0.0060886744 -0.0051174287 -0.0036707081 -0.0094778864 -235.75426 0 Loop time of 12.129 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 = -235.752275783 -235.754257752 -235.754257752 Force two-norm initial, final = 0.715637 2.52483e-05 Force max component initial, final = 0.570935 2.06486e-05 Final line search alpha, max atom move = 1 2.06486e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 87.78 Neigh | 0.47166 | 0.47166 | 0.47166 | 0.0 | 3.89 Comm | 0.20332 | 0.20332 | 0.20332 | 0.0 | 1.68 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 0.01 Other | | 0.8059 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 746958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746958 -235.80804 -235.80804 -53.310637 155.5328 -98.706759 -216.75795 -235.80804 0 747000 -235.80936 -235.80936 -6.83916 2.601567 -6.212567 -16.90648 -235.80936 0 747100 -235.80946 -235.80946 -0.51819583 -0.010636343 0.83513435 -2.3790855 -235.80946 0 747200 -235.80946 -235.80946 -0.33241595 -0.53983836 -0.18300555 -0.27440394 -235.80946 0 747300 -235.80946 -235.80946 0.027101213 0.020198545 0.12635355 -0.06524846 -235.80946 0 747400 -235.80946 -235.80946 0.028765794 0.06098405 -0.019740832 0.045054163 -235.80946 0 747500 -235.80946 -235.80946 0.10078422 0.029086519 0.23013203 0.043134124 -235.80946 0 747600 -235.80946 -235.80946 0.033262982 0.012011768 0.024157813 0.063619364 -235.80946 0 747700 -235.80946 -235.80946 -0.0073700354 -0.015295077 -0.0017378299 -0.0050771989 -235.80946 0 747800 -235.80946 -235.80946 2.9044958e-05 2.215647e-05 3.5451037e-05 2.9527367e-05 -235.80946 0 747900 -235.80946 -235.80946 7.810807e-08 6.9365333e-07 -6.3879046e-07 1.7946135e-07 -235.80946 0 747929 -235.80946 -235.80946 -1.7143628e-07 -3.1936028e-07 -2.4817143e-07 5.3222864e-08 -235.80946 0 Loop time of 19.4113 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.808041475 -235.809459139 -235.809459139 Force two-norm initial, final = 0.629985 1.09302e-09 Force max component initial, final = 0.472092 6.95254e-10 Final line search alpha, max atom move = 1 6.95254e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.215 | 17.215 | 17.215 | 0.0 | 88.69 Neigh | 0.53957 | 0.53957 | 0.53957 | 0.0 | 2.78 Comm | 0.47936 | 0.47936 | 0.47936 | 0.0 | 2.47 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.10 Other | | 1.157 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 747929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747929 -235.8451 -235.8451 -35.574166 135.17428 -97.711154 -144.18562 -235.8451 0 748000 -235.84575 -235.84575 5.1606321 4.7668247 6.8314432 3.8836284 -235.84575 0 748100 -235.84577 -235.84577 0.17891964 2.7860368 -1.8051377 -0.44414015 -235.84577 0 748200 -235.84577 -235.84577 0.3833472 0.50995366 0.049419245 0.5906687 -235.84577 0 748300 -235.84577 -235.84577 -0.72238811 -1.2480535 -0.23954588 -0.67956499 -235.84577 0 748400 -235.84577 -235.84577 -0.074822142 -0.08117847 -0.10692177 -0.036366187 -235.84577 0 748500 -235.84577 -235.84577 -0.001139963 -0.00073557466 -6.5224255e-05 -0.0026190901 -235.84577 0 748600 -235.84577 -235.84577 0.00038780379 0.00039263944 0.0005859288 0.00018484314 -235.84577 0 748700 -235.84577 -235.84577 -8.09752e-06 -1.1674845e-05 -8.921853e-06 -3.6958617e-06 -235.84577 0 748800 -235.84577 -235.84577 -1.7725389e-09 1.9534937e-08 -1.5811145e-08 -9.0414084e-09 -235.84577 0 748899 -235.84577 -235.84577 -1.8328131e-09 -1.7772757e-09 -5.558897e-09 1.8377333e-09 -235.84577 0 Loop time of 19.2634 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.845102628 -235.845771753 -235.845771753 Force two-norm initial, final = 0.486233 1.35603e-11 Force max component initial, final = 0.313988 1.21065e-11 Final line search alpha, max atom move = 1 1.21065e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.236 | 17.236 | 17.236 | 0.0 | 89.48 Neigh | 0.55279 | 0.55279 | 0.55279 | 0.0 | 2.87 Comm | 0.51434 | 0.51434 | 0.51434 | 0.0 | 2.67 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0028834 | 0.0028834 | 0.0028834 | 0.0 | 0.01 Other | | 0.9569 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 748899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748899 -235.85603 -235.85603 -10.333383 102.85729 -90.830991 -43.026444 -235.85603 0 748900 -235.85607 -235.85607 12.143327 14.445473 2.5687061 19.415802 -235.85607 0 749000 -235.85615 -235.85615 1.5679427 0.98725272 1.0193206 2.6972547 -235.85615 0 749100 -235.85615 -235.85615 -1.4185957 -1.0178135 -0.66912121 -2.5688523 -235.85615 0 749200 -235.85615 -235.85615 0.07132753 0.011959319 0.033944569 0.1680787 -235.85615 0 749300 -235.85615 -235.85615 -0.050358478 0.021027484 -0.047624969 -0.12447795 -235.85615 0 749400 -235.85615 -235.85615 0.021725538 0.032274558 -0.0010974859 0.033999543 -235.85615 0 749500 -235.85615 -235.85615 -0.024146939 -0.052275665 -0.033126815 0.012961663 -235.85615 0 749600 -235.85615 -235.85615 -0.0090934164 -0.015646923 0.018093429 -0.029726755 -235.85615 0 749700 -235.85615 -235.85615 0.00033565243 0.00037330296 0.00035599194 0.0002776624 -235.85615 0 749800 -235.85615 -235.85615 1.1876472e-07 9.1177046e-07 -1.5346537e-07 -4.0201093e-07 -235.85615 0 749861 -235.85615 -235.85615 -1.3411234e-07 -1.8236152e-07 -1.3982902e-07 -8.0146493e-08 -235.85615 0 Loop time of 18.7816 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.856032959 -235.856153455 -235.856153455 Force two-norm initial, final = 0.314404 5.30448e-10 Force max component initial, final = 0.223968 3.96999e-10 Final line search alpha, max atom move = 1 3.96999e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.269 | 17.269 | 17.269 | 0.0 | 91.94 Neigh | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.86 Comm | 0.30512 | 0.30512 | 0.30512 | 0.0 | 1.62 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0026965 | 0.0026965 | 0.0026965 | 0.0 | 0.01 Other | | 1.043 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 749861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749861 -235.83615 -235.83615 20.490189 61.506979 -78.116266 78.079854 -235.83615 0 749900 -235.83636 -235.83636 1.8140706 -2.4726488 -4.4735267 12.388387 -235.83636 0 750000 -235.83637 -235.83637 0.13443513 1.0266375 -0.51014155 -0.1131905 -235.83637 0 750100 -235.83637 -235.83637 0.77743005 -0.12632501 1.8168467 0.6417685 -235.83637 0 750200 -235.83637 -235.83637 -0.16121933 -0.10872659 -0.089181454 -0.28574996 -235.83637 0 750300 -235.83637 -235.83637 0.068855194 0.014551048 0.11310607 0.078908461 -235.83637 0 750400 -235.83637 -235.83637 0.054633709 0.089412088 0.025436749 0.049052289 -235.83637 0 750500 -235.83637 -235.83637 0.020888751 0.02262453 0.012161365 0.027880357 -235.83637 0 750600 -235.83637 -235.83637 -0.034738075 -0.0334167 -0.054570812 -0.016226714 -235.83637 0 750700 -235.83637 -235.83637 0.0015076558 0.012086658 0.0077727214 -0.015336412 -235.83637 0 750800 -235.83637 -235.83637 0.012463412 0.0058185163 0.012419825 0.019151893 -235.83637 0 750900 -235.83637 -235.83637 -0.0096897723 -0.0037547177 -0.0014291761 -0.023885423 -235.83637 0 750913 -235.83637 -235.83637 -0.0065025768 -0.0072466922 -0.013744855 0.0014838169 -235.83637 0 Loop time of 20.7421 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836152506 -235.83637157 -235.83637157 Force two-norm initial, final = 0.278961 3.63424e-05 Force max component initial, final = 0.170091 2.99335e-05 Final line search alpha, max atom move = 1 2.99335e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.9 | 18.9 | 18.9 | 0.0 | 91.12 Neigh | 0.30742 | 0.30742 | 0.30742 | 0.0 | 1.48 Comm | 0.34812 | 0.34812 | 0.34812 | 0.0 | 1.68 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.00 Modify | 0.035843 | 0.035843 | 0.035843 | 0.0 | 0.17 Other | | 1.15 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 750913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750913 -235.78508 -235.78508 51.796661 14.299973 -62.165107 203.25512 -235.78508 0 751000 -235.78621 -235.78621 -12.094132 -5.070516 -15.215179 -15.996701 -235.78621 0 751100 -235.78624 -235.78624 0.10111981 -0.31420624 0.77853364 -0.16096799 -235.78624 0 751200 -235.78624 -235.78624 0.36364549 -0.070763869 0.30986467 0.85183565 -235.78624 0 751300 -235.78624 -235.78624 -0.11737476 0.095288096 -0.3353774 -0.11203499 -235.78624 0 751400 -235.78624 -235.78624 -0.00029048027 -0.0013281681 0.00072486273 -0.00026813548 -235.78624 0 751500 -235.78624 -235.78624 -4.7860684e-05 -2.9194251e-05 -2.1752805e-05 -9.2634996e-05 -235.78624 0 751600 -235.78624 -235.78624 -5.5218188e-08 -1.3841105e-07 -2.627248e-07 2.3548129e-07 -235.78624 0 751603 -235.78624 -235.78624 4.552297e-07 1.5780031e-07 6.3743893e-07 5.7044986e-07 -235.78624 0 Loop time of 13.9028 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.785083088 -235.78623988 -235.78623988 Force two-norm initial, final = 0.476447 2.49874e-09 Force max component initial, final = 0.442591 1.38832e-09 Final line search alpha, max atom move = 1 1.38832e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.374 | 12.374 | 12.374 | 0.0 | 89.01 Neigh | 0.57425 | 0.57425 | 0.57425 | 0.0 | 4.13 Comm | 0.34309 | 0.34309 | 0.34309 | 0.0 | 2.47 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.01 Other | | 0.6089 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 751603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751603 -235.70708 -235.70708 79.382967 -33.572403 -44.974263 316.69557 -235.70708 0 751700 -235.70974 -235.70974 0.59708924 1.2624445 -0.92618002 1.4550033 -235.70974 0 751800 -235.70976 -235.70976 -0.19596826 -0.057580535 0.74986721 -1.2801915 -235.70976 0 751900 -235.70976 -235.70976 0.78674854 0.20588914 1.2693026 0.88505389 -235.70976 0 752000 -235.70976 -235.70976 -0.81384974 -0.73879926 -1.0108047 -0.69194524 -235.70976 0 752100 -235.70976 -235.70976 0.11446228 0.0051139872 0.17275928 0.16551357 -235.70976 0 752200 -235.70976 -235.70976 0.060452938 0.031778867 0.25691864 -0.10733869 -235.70976 0 752300 -235.70976 -235.70976 0.0059426586 0.062981283 -0.072238296 0.027084989 -235.70976 0 752400 -235.70976 -235.70976 -0.025679694 0.0020455646 -0.0014569444 -0.077627701 -235.70976 0 752500 -235.70976 -235.70976 -0.016936714 -0.069484212 -0.039106766 0.057780837 -235.70976 0 752535 -235.70976 -235.70976 0.0010699771 0.0021896086 -0.0022001103 0.0032204331 -235.70976 0 Loop time of 18.6289 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.707079382 -235.709761834 -235.709761834 Force two-norm initial, final = 0.720138 1.33815e-05 Force max component initial, final = 0.689698 7.01248e-06 Final line search alpha, max atom move = 1 7.01248e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.39 | 16.39 | 16.39 | 0.0 | 87.98 Neigh | 0.72515 | 0.72515 | 0.72515 | 0.0 | 3.89 Comm | 0.34248 | 0.34248 | 0.34248 | 0.0 | 1.84 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.018695 | 0.018695 | 0.018695 | 0.0 | 0.10 Other | | 1.152 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752535 -235.60964 -235.60964 100.79039 -75.108234 -28.527707 406.00712 -235.60964 0 752600 -235.61372 -235.61372 1.0406446 -22.890793 -19.55319 45.565917 -235.61372 0 752700 -235.6139 -235.6139 -5.1886162 0.42610455 -4.7908027 -11.201151 -235.6139 0 752800 -235.6139 -235.6139 -0.33452897 0.028449504 -0.12843444 -0.90360198 -235.6139 0 752900 -235.6139 -235.6139 -0.5411985 -0.79928751 -0.6141208 -0.21018718 -235.6139 0 753000 -235.6139 -235.6139 -0.42553382 -0.39300269 -0.44220363 -0.44139513 -235.6139 0 753100 -235.6139 -235.6139 0.020616964 -0.10843151 -0.011915854 0.18219826 -235.6139 0 753200 -235.6139 -235.6139 0.023567969 -0.0078719057 -0.1534329 0.23200872 -235.6139 0 753300 -235.6139 -235.6139 0.077756215 0.047694843 0.10535181 0.080221997 -235.6139 0 753400 -235.6139 -235.6139 0.055505242 0.022908483 0.049084519 0.094522725 -235.6139 0 753500 -235.6139 -235.6139 0.004006464 0.020172235 0.0047035864 -0.01285643 -235.6139 0 753600 -235.6139 -235.6139 -0.0004895834 -0.00072968034 -0.00040427901 -0.00033479085 -235.6139 0 753700 -235.6139 -235.6139 -7.0846393e-06 -6.7641521e-05 2.8904447e-05 1.7483157e-05 -235.6139 0 753800 -235.6139 -235.6139 -2.4115144e-08 -1.949735e-07 5.1301988e-08 7.1326082e-08 -235.6139 0 753900 -235.6139 -235.6139 4.0659722e-08 1.278785e-08 2.4945139e-08 8.4246176e-08 -235.6139 0 753947 -235.6139 -235.6139 -2.0617686e-09 -2.3044066e-09 -6.7763867e-09 2.8954873e-09 -235.6139 0 Loop time of 28.4828 on 1 procs for 1412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.609641857 -235.613898576 -235.613898576 Force two-norm initial, final = 0.926178 1.76652e-11 Force max component initial, final = 0.884378 1.47641e-11 Final line search alpha, max atom move = 1 1.47641e-11 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.972 | 24.972 | 24.972 | 0.0 | 87.67 Neigh | 1.2514 | 1.2514 | 1.2514 | 0.0 | 4.39 Comm | 0.69366 | 0.69366 | 0.69366 | 0.0 | 2.44 Output | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.00 Modify | 0.0039833 | 0.0039833 | 0.0039833 | 0.0 | 0.01 Other | | 1.561 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 171 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 : 753947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753947 -235.50146 -235.50146 114.13523 -106.0122 -14.886523 463.30442 -235.50146 0 754000 -235.5066 -235.5066 7.2802807 27.188056 2.2672356 -7.6144496 -235.5066 0 754100 -235.50682 -235.50682 2.3379524 5.4452042 -2.5429301 4.1115832 -235.50682 0 754200 -235.50683 -235.50683 0.45643145 0.10861182 0.64225807 0.61842444 -235.50683 0 754300 -235.50683 -235.50683 0.68879117 4.2327817 -0.31676055 -1.8496477 -235.50683 0 754400 -235.50683 -235.50683 -0.16340227 -0.22315484 -0.26224469 -0.004807292 -235.50683 0 754500 -235.50683 -235.50683 0.063575722 0.13725995 0.2135993 -0.16013209 -235.50683 0 754600 -235.50683 -235.50683 0.094370389 0.15011466 0.13527308 -0.0022765765 -235.50683 0 754700 -235.50683 -235.50683 -0.0016181256 -0.0035023937 -0.0074525756 0.0061005923 -235.50683 0 754800 -235.50683 -235.50683 1.8391446e-05 -0.00013302509 -2.0433956e-05 0.00020863339 -235.50683 0 754900 -235.50683 -235.50683 -4.6089417e-05 -0.00018915509 -5.9066112e-05 0.00010995295 -235.50683 0 755000 -235.50683 -235.50683 -2.3639119e-07 -7.997802e-07 -7.3678402e-08 1.6428504e-07 -235.50683 0 755100 -235.50683 -235.50683 6.5168089e-10 1.8229047e-09 8.6071963e-10 -7.2858165e-10 -235.50683 0 755148 -235.50683 -235.50683 -3.0818023e-09 5.865974e-09 -8.391919e-10 -1.4272189e-08 -235.50683 0 Loop time of 24.1354 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.501456229 -235.506827809 -235.506827809 Force two-norm initial, final = 1.06342 3.38427e-11 Force max component initial, final = 1.00945 3.10913e-11 Final line search alpha, max atom move = 1 3.10913e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 87.46 Neigh | 1.0287 | 1.0287 | 1.0287 | 0.0 | 4.26 Comm | 0.60016 | 0.60016 | 0.60016 | 0.0 | 2.49 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.019386 | 0.019386 | 0.019386 | 0.0 | 0.08 Other | | 1.378 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755148 -235.3906 -235.3906 118.75308 -125.3489 -5.0413555 486.64948 -235.3906 0 755200 -235.39611 -235.39611 -15.189062 -15.148658 -8.1601573 -22.25837 -235.39611 0 755300 -235.39637 -235.39637 -0.18640869 0.88667365 -2.3177862 0.87188645 -235.39637 0 755400 -235.39638 -235.39638 -1.0543938 -1.1470005 -0.53196744 -1.4842134 -235.39638 0 755500 -235.39638 -235.39638 0.019147124 0.015470353 -0.0049260552 0.046897075 -235.39638 0 755600 -235.39638 -235.39638 0.0030797611 0.027534782 0.013789119 -0.032084618 -235.39638 0 755700 -235.39638 -235.39638 -0.0014721933 -0.0027786975 0.0017784806 -0.0034163628 -235.39638 0 755800 -235.39638 -235.39638 -6.8601456e-06 0.00011460965 -0.00032422881 0.00018903873 -235.39638 0 755900 -235.39638 -235.39638 -7.3080758e-05 -0.00022410448 -3.143198e-05 3.6294189e-05 -235.39638 0 756000 -235.39638 -235.39638 -7.9359444e-08 -8.2698893e-08 -1.0119314e-07 -5.4186294e-08 -235.39638 0 756065 -235.39638 -235.39638 1.2985556e-10 -1.9873694e-09 2.7854187e-10 2.0983942e-09 -235.39638 0 Loop time of 18.3839 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.390603672 -235.396375253 -235.396375253 Force two-norm initial, final = 1.12334 1.06429e-11 Force max component initial, final = 1.06064 4.5727e-12 Final line search alpha, max atom move = 1 4.5727e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.406 | 16.406 | 16.406 | 0.0 | 89.24 Neigh | 0.64824 | 0.64824 | 0.64824 | 0.0 | 3.53 Comm | 0.4677 | 0.4677 | 0.4677 | 0.0 | 2.54 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.018622 | 0.018622 | 0.018622 | 0.0 | 0.10 Other | | 0.8428 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 756065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756065 -235.35786 -235.35786 40.015043 2.6171688 -46.689244 164.1172 -235.35786 0 756100 -235.35848 -235.35848 0.74620513 -2.3023663 7.5867687 -3.045787 -235.35848 0 756200 -235.35852 -235.35852 1.4132362 -0.25410488 1.9696213 2.5241921 -235.35852 0 756300 -235.35852 -235.35852 -0.14728074 0.22272164 -0.47854365 -0.18602021 -235.35852 0 756400 -235.35852 -235.35852 -0.051451311 0.19290637 -0.29818646 -0.04907385 -235.35852 0 756500 -235.35852 -235.35852 -0.016743614 -0.012917353 -0.017456717 -0.01985677 -235.35852 0 756600 -235.35852 -235.35852 -0.0021617499 0.0018769648 -0.0050084909 -0.0033537236 -235.35852 0 756700 -235.35852 -235.35852 -7.14431e-05 -9.4098335e-05 -0.00022158272 0.00010135176 -235.35852 0 756800 -235.35852 -235.35852 -2.4846929e-07 -2.0916677e-06 6.7029433e-07 6.7596546e-07 -235.35852 0 756900 -235.35852 -235.35852 1.8885934e-09 -2.4898795e-08 9.0180652e-08 -5.9616076e-08 -235.35852 0 756957 -235.35852 -235.35852 2.9864096e-10 2.5583856e-10 1.8005975e-11 6.2207835e-10 -235.35852 0 Loop time of 17.871 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 = -235.357855342 -235.358522368 -235.358522368 Force two-norm initial, final = 0.38124 2.21544e-12 Force max component initial, final = 0.357806 1.35618e-12 Final line search alpha, max atom move = 1 1.35618e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.829 | 15.829 | 15.829 | 0.0 | 88.57 Neigh | 0.70241 | 0.70241 | 0.70241 | 0.0 | 3.93 Comm | 0.40385 | 0.40385 | 0.40385 | 0.0 | 2.26 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0024118 | 0.0024118 | 0.0024118 | 0.0 | 0.01 Other | | 0.9328 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756957 -235.24198 -235.24198 121.42853 -128.98188 -6.5566668 499.82413 -235.24198 0 757000 -235.24763 -235.24763 7.3261299 -44.907486 -40.031606 106.91748 -235.24763 0 757100 -235.24784 -235.24784 0.026247254 3.5049632 -0.196616 -3.2296055 -235.24784 0 757200 -235.24785 -235.24785 1.5268742 4.5700966 -4.927617 4.9381429 -235.24785 0 757300 -235.24786 -235.24786 0.010336457 -0.0078163039 -0.070168653 0.10899433 -235.24786 0 757400 -235.24786 -235.24786 -0.0088973934 -0.056871736 0.010276378 0.019903177 -235.24786 0 757500 -235.24786 -235.24786 0.014202861 0.0012770197 0.021914324 0.019417239 -235.24786 0 757600 -235.24786 -235.24786 0.014794506 -0.016976469 0.029350675 0.032009311 -235.24786 0 757700 -235.24786 -235.24786 -0.00038537915 -0.012434159 -0.0041843635 0.015462385 -235.24786 0 757795 -235.24786 -235.24786 0.00013879719 -7.0666737e-05 0.00021165403 0.00027540426 -235.24786 0 Loop time of 17.8381 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.241975961 -235.24785908 -235.24785908 Force two-norm initial, final = 1.15356 7.75122e-07 Force max component initial, final = 1.08984 6.00427e-07 Final line search alpha, max atom move = 1 6.00427e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 83.61 Neigh | 1.5802 | 1.5802 | 1.5802 | 0.0 | 8.86 Comm | 0.38164 | 0.38164 | 0.38164 | 0.0 | 2.14 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.01 Other | | 0.9585 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 234 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757795 -235.14155 -235.14155 112.24828 -126.05508 -0.79148254 463.5914 -235.14155 0 757800 -235.14483 -235.14483 -63.093776 58.311149 -164.69286 -82.899619 -235.14483 0 757900 -235.14651 -235.14651 0.30461522 0.32646228 0.3319617 0.25542169 -235.14651 0 758000 -235.14653 -235.14653 0.026288092 0.84284973 -0.73137268 -0.032612778 -235.14653 0 758100 -235.14653 -235.14653 0.16530607 0.0033056277 0.25040728 0.24220529 -235.14653 0 758200 -235.14653 -235.14653 0.04659811 0.079336521 0.0028396746 0.057618136 -235.14653 0 758300 -235.14653 -235.14653 0.030238455 0.018184853 0.032164209 0.040366303 -235.14653 0 758400 -235.14653 -235.14653 0.032456383 0.080829537 0.028254373 -0.011714762 -235.14653 0 758500 -235.14653 -235.14653 -0.00094700867 -0.00029587417 -0.0010605022 -0.0014846497 -235.14653 0 758600 -235.14653 -235.14653 0.011959759 0.0058356252 0.019327599 0.010716054 -235.14653 0 758661 -235.14653 -235.14653 -6.7690733e-05 3.2605263e-06 -2.2304614e-06 -0.00020410226 -235.14653 0 Loop time of 17.3629 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.141550071 -235.146530451 -235.146530451 Force two-norm initial, final = 1.07322 6.84563e-07 Force max component initial, final = 1.01119 4.45144e-07 Final line search alpha, max atom move = 1 4.45144e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 89.06 Neigh | 0.69318 | 0.69318 | 0.69318 | 0.0 | 3.99 Comm | 0.35343 | 0.35343 | 0.35343 | 0.0 | 2.04 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0022721 | 0.0022721 | 0.0022721 | 0.0 | 0.01 Other | | 0.8499 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 758661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758661 -235.05392 -235.05392 99.383369 -115.79628 2.6295458 411.31684 -235.05392 0 758700 -235.0576 -235.0576 -8.9613245 -9.3574022 -0.18510687 -17.341465 -235.0576 0 758800 -235.05778 -235.05778 -0.70562347 -1.1583817 -0.9559419 -0.0025468316 -235.05778 0 758900 -235.05779 -235.05779 -0.21281146 -0.3442325 -0.19268936 -0.10151252 -235.05779 0 759000 -235.05779 -235.05779 -0.092484826 -0.26781522 0.37977042 -0.38940969 -235.05779 0 759100 -235.05779 -235.05779 -0.010434995 -0.011363215 -0.040517113 0.020575344 -235.05779 0 759200 -235.05779 -235.05779 -0.042955456 -0.098525733 -0.0066870634 -0.023653572 -235.05779 0 759300 -235.05779 -235.05779 -0.013969572 -0.016769175 -0.0029603143 -0.022179225 -235.05779 0 759400 -235.05779 -235.05779 -3.1022284e-06 -4.79937e-06 -1.1127328e-05 6.6200126e-06 -235.05779 0 759500 -235.05779 -235.05779 5.6692041e-08 6.8149559e-08 6.3188753e-08 3.873781e-08 -235.05779 0 759600 -235.05779 -235.05779 2.6016778e-09 -2.1322465e-09 6.4549795e-09 3.4823005e-09 -235.05779 0 759700 -235.05779 -235.05779 6.6435342e-10 2.850211e-10 1.5250348e-09 1.8300439e-10 -235.05779 0 759710 -235.05779 -235.05779 2.0201957e-10 -1.7732918e-10 4.6280342e-10 3.2058448e-10 -235.05779 0 Loop time of 21.0306 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.053921828 -235.057787216 -235.057787216 Force two-norm initial, final = 0.954267 2.22121e-12 Force max component initial, final = 0.897466 1.01004e-12 Final line search alpha, max atom move = 1 1.01004e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.682 | 18.682 | 18.682 | 0.0 | 88.83 Neigh | 0.78382 | 0.78382 | 0.78382 | 0.0 | 3.73 Comm | 0.44256 | 0.44256 | 0.44256 | 0.0 | 2.10 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.002918 | 0.002918 | 0.002918 | 0.0 | 0.01 Other | | 1.119 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 109 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 : 759710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759710 -234.98101 -234.98101 82.945097 -100.54292 3.7869043 345.5913 -234.98101 0 759800 -234.98368 -234.98368 -4.7085906 -6.8388324 -6.6459583 -0.64098109 -234.98368 0 759900 -234.98373 -234.98373 -2.8540358 -5.7169935 1.0282185 -3.8733323 -234.98373 0 760000 -234.98373 -234.98373 -0.46480641 0.37154539 -0.56778576 -1.1981789 -234.98373 0 760100 -234.98373 -234.98373 -0.17323241 -0.20649506 -0.70629498 0.39309282 -234.98373 0 760200 -234.98373 -234.98373 0.055558041 0.070706233 0.11450027 -0.018532377 -234.98373 0 760300 -234.98373 -234.98373 0.00019465482 -0.00057387987 0.00020741415 0.00095043017 -234.98373 0 760400 -234.98373 -234.98373 0.00018074391 0.00030788727 0.00026458555 -3.0241077e-05 -234.98373 0 760500 -234.98373 -234.98373 8.4197552e-08 8.7922271e-08 8.1433046e-08 8.3237338e-08 -234.98373 0 760502 -234.98373 -234.98373 -4.9474237e-08 -2.5262513e-07 -1.6840855e-07 2.7261097e-07 -234.98373 0 Loop time of 16.1411 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.981012506 -234.983729142 -234.983729142 Force two-norm initial, final = 0.803658 1.1598e-09 Force max component initial, final = 0.754286 5.94966e-10 Final line search alpha, max atom move = 1 5.94966e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.986 | 13.986 | 13.986 | 0.0 | 86.65 Neigh | 0.8385 | 0.8385 | 0.8385 | 0.0 | 5.19 Comm | 0.35909 | 0.35909 | 0.35909 | 0.0 | 2.22 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.01 Other | | 0.9552 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 128 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 : 760502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760502 -234.92403 -234.92403 65.04805 -80.190501 3.914596 271.42005 -234.92403 0 760600 -234.92569 -234.92569 1.6401637 9.6995895 -0.86037323 -3.9187251 -234.92569 0 760700 -234.9257 -234.9257 -0.24962045 0.055865591 -0.24893711 -0.55578985 -234.9257 0 760800 -234.9257 -234.9257 -0.16915004 -0.52517194 0.38324811 -0.3655263 -234.9257 0 760900 -234.9257 -234.9257 -0.1576025 -0.29771544 -0.076365975 -0.098726105 -234.9257 0 761000 -234.9257 -234.9257 -0.015458421 0.015067451 -0.015273592 -0.046169122 -234.9257 0 761100 -234.9257 -234.9257 -0.017304001 -0.059390985 -0.0093121303 0.016791111 -234.9257 0 761200 -234.9257 -234.9257 0.095134827 0.061069875 0.035673306 0.1886613 -234.9257 0 761300 -234.9257 -234.9257 0.00014807856 0.00017262801 -0.00024042111 0.0005120288 -234.9257 0 761400 -234.9257 -234.9257 4.2833679e-06 5.5559704e-05 3.7694597e-05 -8.0404197e-05 -234.9257 0 761500 -234.9257 -234.9257 -1.1068219e-06 -1.2866425e-06 -7.8525487e-07 -1.2485685e-06 -234.9257 0 761600 -234.9257 -234.9257 -3.1316272e-11 -3.5702374e-10 3.8432004e-09 -3.5801255e-09 -234.9257 0 761618 -234.9257 -234.9257 -1.0970556e-10 -1.6098605e-10 4.6348853e-10 -6.3161917e-10 -234.9257 0 Loop time of 21.9146 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.924027649 -234.925703451 -234.925703451 Force two-norm initial, final = 0.631978 2.47019e-12 Force max component initial, final = 0.592555 1.37887e-12 Final line search alpha, max atom move = 1 1.37887e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.856 | 19.856 | 19.856 | 0.0 | 90.61 Neigh | 0.45533 | 0.45533 | 0.45533 | 0.0 | 2.08 Comm | 0.46676 | 0.46676 | 0.46676 | 0.0 | 2.13 Output | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.00 Modify | 0.019053 | 0.019053 | 0.019053 | 0.0 | 0.09 Other | | 1.117 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 761618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761618 -234.88365 -234.88365 45.95396 -58.253958 3.0774404 193.0384 -234.88365 0 761700 -234.88448 -234.88448 -0.013531312 -1.1963784 -1.7735195 2.929304 -234.88448 0 761800 -234.8845 -234.8845 0.28365375 0.59368383 0.47810732 -0.2208299 -234.8845 0 761900 -234.8845 -234.8845 -0.041175637 -0.46421595 0.40783291 -0.06714387 -234.8845 0 762000 -234.8845 -234.8845 0.0084058055 0.010396181 0.010547398 0.0042738376 -234.8845 0 762091 -234.8845 -234.8845 0.0024938389 0.0019340543 0.0025993158 0.0029481466 -234.8845 0 Loop time of 9.61252 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.883645104 -234.884498849 -234.884498849 Force two-norm initial, final = 0.450264 9.66821e-06 Force max component initial, final = 0.421523 6.43746e-06 Final line search alpha, max atom move = 1 6.43746e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4416 | 8.4416 | 8.4416 | 0.0 | 87.82 Neigh | 0.44756 | 0.44756 | 0.44756 | 0.0 | 4.66 Comm | 0.19421 | 0.19421 | 0.19421 | 0.0 | 2.02 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.18 Other | | 0.5113 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762091 -234.86027 -234.86027 26.352055 -34.121738 2.0276948 111.15021 -234.86027 0 762100 -234.8605 -234.8605 -31.138056 -27.548137 -50.536288 -15.329744 -234.8605 0 762200 -234.86056 -234.86056 -1.2162743 0.98765672 2.1985903 -6.8350701 -234.86056 0 762300 -234.86056 -234.86056 -0.08254528 -0.17354306 -0.13327254 0.059179763 -234.86056 0 762400 -234.86056 -234.86056 -0.34380137 -0.26336703 -0.38392821 -0.38410888 -234.86056 0 762500 -234.86056 -234.86056 -0.010814194 0.076240787 -0.11865126 0.0099678869 -234.86056 0 762600 -234.86056 -234.86056 0.00037801213 0.00054658738 0.00024383511 0.00034361388 -234.86056 0 762700 -234.86056 -234.86056 3.5784261e-07 -1.0094637e-05 1.1249308e-05 -8.1142984e-08 -234.86056 0 762800 -234.86056 -234.86056 1.9022054e-07 5.2929193e-07 -2.266928e-07 2.6806249e-07 -234.86056 0 762900 -234.86056 -234.86056 -9.937652e-09 -1.828381e-08 -5.061059e-09 -6.4680867e-09 -234.86056 0 762908 -234.86056 -234.86056 1.3312998e-08 1.9932551e-08 5.3574106e-09 1.4649031e-08 -234.86056 0 Loop time of 16.1315 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.860266649 -234.860561325 -234.860561325 Force two-norm initial, final = 0.259853 5.53471e-11 Force max component initial, final = 0.242746 4.3537e-11 Final line search alpha, max atom move = 1 4.3537e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 89.71 Neigh | 0.42301 | 0.42301 | 0.42301 | 0.0 | 2.62 Comm | 0.30039 | 0.30039 | 0.30039 | 0.0 | 1.86 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.01 Other | | 0.934 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 762908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762908 -234.85407 -234.85407 6.8520059 -9.6207712 0.56065346 29.616135 -234.85407 0 763000 -234.8541 -234.8541 -0.99458362 -2.0998199 -0.67923072 -0.20470021 -234.8541 0 763100 -234.8541 -234.8541 -0.26138624 -0.22309378 -0.33200779 -0.22905714 -234.8541 0 763200 -234.8541 -234.8541 -0.4604408 -0.25644166 -0.90123062 -0.22365013 -234.8541 0 763300 -234.8541 -234.8541 -0.016407704 -0.12292772 -0.00084610429 0.074550713 -234.8541 0 763400 -234.8541 -234.8541 0.058561215 0.066197643 0.05529774 0.054188263 -234.8541 0 763500 -234.8541 -234.8541 0.00032892983 0.0058675498 0.047807106 -0.052687867 -234.8541 0 763600 -234.8541 -234.8541 -0.052640227 -0.041255608 -0.050062088 -0.066602984 -234.8541 0 763700 -234.8541 -234.8541 -0.00014076303 4.934532e-07 -0.00033756437 -8.5218171e-05 -234.8541 0 763800 -234.8541 -234.8541 -1.1735038e-09 -5.8246014e-09 -4.1498602e-09 6.4539502e-09 -234.8541 0 763825 -234.8541 -234.8541 3.9423363e-10 -3.8168782e-09 2.1033407e-09 2.8962384e-09 -234.8541 0 Loop time of 17.7161 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.854065379 -234.854097828 -234.854097828 Force two-norm initial, final = 0.0704111 3.63137e-11 Force max component initial, final = 0.0646857 8.33686e-12 Final line search alpha, max atom move = 1 8.33686e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.242 | 16.242 | 16.242 | 0.0 | 91.68 Neigh | 0.0405 | 0.0405 | 0.0405 | 0.0 | 0.23 Comm | 0.44117 | 0.44117 | 0.44117 | 0.0 | 2.49 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.018649 | 0.018649 | 0.018649 | 0.0 | 0.11 Other | | 0.9732 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763825 -234.8651 -234.8651 -11.978869 15.526897 -0.46416564 -50.999338 -234.8651 0 763900 -234.86517 -234.86517 -0.67260417 -0.6163108 0.27303223 -1.674534 -234.86517 0 764000 -234.86517 -234.86517 0.44401495 -0.20953475 0.28411696 1.2574626 -234.86517 0 764100 -234.86517 -234.86517 0.036725293 0.6287647 -0.61062473 0.092035908 -234.86517 0 764200 -234.86517 -234.86517 -0.12344799 -0.52800558 -0.024344903 0.18200651 -234.86517 0 764300 -234.86517 -234.86517 -0.047964399 -0.18066958 -0.052142859 0.088919239 -234.86517 0 764400 -234.86517 -234.86517 -0.068972407 -0.15373048 -0.038931305 -0.014255431 -234.86517 0 764500 -234.86517 -234.86517 -0.11463349 -0.15045598 -0.062686729 -0.13075776 -234.86517 0 764600 -234.86517 -234.86517 -0.00063753957 -0.00061462242 -0.00077734899 -0.0005206473 -234.86517 0 764700 -234.86517 -234.86517 -5.6511912e-07 -4.5528547e-06 -3.2418097e-08 2.8899154e-06 -234.86517 0 764800 -234.86517 -234.86517 -8.7007292e-09 -9.6568559e-09 -4.0312032e-09 -1.2414128e-08 -234.86517 0 764891 -234.86517 -234.86517 -2.2746052e-09 -2.792814e-09 -3.4223918e-09 -6.086098e-10 -234.86517 0 Loop time of 20.7111 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.865101666 -234.86517329 -234.86517329 Force two-norm initial, final = 0.119477 1.04641e-11 Force max component initial, final = 0.111392 7.47491e-12 Final line search alpha, max atom move = 1 7.47491e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.012 | 19.012 | 19.012 | 0.0 | 91.79 Neigh | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.78 Comm | 0.37774 | 0.37774 | 0.37774 | 0.0 | 1.82 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.019156 | 0.019156 | 0.019156 | 0.0 | 0.09 Other | | 1.141 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764891 -234.89328 -234.89328 -30.655555 39.687899 -2.1484749 -129.50609 -234.89328 0 764900 -234.89356 -234.89356 -12.442387 -60.649911 22.156763 1.1659883 -234.89356 0 765000 -234.89368 -234.89368 -0.25993954 3.7201242 -3.9661024 -0.53384043 -234.89368 0 765100 -234.89369 -234.89369 0.032885613 0.54003639 0.15362813 -0.59500768 -234.89369 0 765200 -234.89369 -234.89369 0.057430083 0.15177372 -0.25882342 0.27933995 -234.89369 0 765300 -234.89369 -234.89369 -0.010333272 0.0057823533 -0.018194485 -0.018587685 -234.89369 0 765400 -234.89369 -234.89369 -4.4308902e-05 -9.0693348e-05 -0.00010420084 6.1967483e-05 -234.89369 0 765500 -234.89369 -234.89369 -1.9573479e-07 -3.2235212e-07 -6.4508298e-08 -2.0034396e-07 -234.89369 0 765600 -234.89369 -234.89369 2.3355678e-08 2.3337024e-08 3.5731749e-08 1.099826e-08 -234.89369 0 Loop time of 14.154 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.893280181 -234.893686178 -234.893686178 Force two-norm initial, final = 0.302584 1.00648e-10 Force max component initial, final = 0.282854 7.80355e-11 Final line search alpha, max atom move = 1 7.80355e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 89.74 Neigh | 0.30783 | 0.30783 | 0.30783 | 0.0 | 2.17 Comm | 0.31721 | 0.31721 | 0.31721 | 0.0 | 2.24 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.002259 | 0.002259 | 0.002259 | 0.0 | 0.02 Other | | 0.8246 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 765600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765600 -234.93836 -234.93836 -49.537576 60.833276 -3.2030969 -206.24291 -234.93836 0 765700 -234.93936 -234.93936 -0.50386698 0.66787856 -0.82843553 -1.351044 -234.93936 0 765800 -234.93937 -234.93937 -0.00043044244 0.17253713 -0.37236486 0.1985364 -234.93937 0 765900 -234.93937 -234.93937 -0.097475959 -0.22053533 -0.27656725 0.2046747 -234.93937 0 766000 -234.93937 -234.93937 0.0043671506 0.010180718 0.0067896985 -0.003868965 -234.93937 0 766100 -234.93937 -234.93937 0.00059709601 0.00086682933 0.00061043609 0.00031402259 -234.93937 0 766200 -234.93937 -234.93937 1.836977e-05 8.2647358e-06 4.0028411e-05 6.8161622e-06 -234.93937 0 766300 -234.93937 -234.93937 2.098001e-06 1.3445733e-06 3.2542685e-06 1.6951613e-06 -234.93937 0 766400 -234.93937 -234.93937 1.457238e-08 5.0668452e-09 2.1607199e-08 1.7043096e-08 -234.93937 0 766466 -234.93937 -234.93937 -3.5085397e-10 5.0444603e-11 -1.1510949e-10 -9.8789703e-10 -234.93937 0 Loop time of 17.3784 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.93835542 -234.93937396 -234.93937396 Force two-norm initial, final = 0.48012 3.6139e-12 Force max component initial, final = 0.450408 2.1575e-12 Final line search alpha, max atom move = 1 2.1575e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.461 | 15.461 | 15.461 | 0.0 | 88.97 Neigh | 0.56266 | 0.56266 | 0.56266 | 0.0 | 3.24 Comm | 0.37303 | 0.37303 | 0.37303 | 0.0 | 2.15 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.0024991 | 0.0024991 | 0.0024991 | 0.0 | 0.01 Other | | 0.9787 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 766466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766466 -234.99987 -234.99987 -66.477253 80.619159 -3.9227304 -276.12819 -234.99987 0 766500 -235.00155 -235.00155 -15.473206 -17.644516 -21.358998 -7.4161049 -235.00155 0 766600 -235.00172 -235.00172 -0.11784052 -0.38605502 -0.25663546 0.28916893 -235.00172 0 766700 -235.00172 -235.00172 -0.034815713 0.022588935 -0.040948529 -0.086087546 -235.00172 0 766800 -235.00172 -235.00172 -0.0033107815 -0.0074922683 -0.013139914 0.010699837 -235.00172 0 766900 -235.00172 -235.00172 0.0010326107 0.00093471885 0.0012148333 0.00094827977 -235.00172 0 766936 -235.00172 -235.00172 3.41168e-06 5.6857101e-06 6.4610745e-06 -1.9117444e-06 -235.00172 0 Loop time of 9.51929 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.999867695 -235.001724207 -235.001724207 Force two-norm initial, final = 0.642343 6.48583e-08 Force max component initial, final = 0.602928 1.41054e-08 Final line search alpha, max atom move = 1 1.41054e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.319 | 8.319 | 8.319 | 0.0 | 87.39 Neigh | 0.37897 | 0.37897 | 0.37897 | 0.0 | 3.98 Comm | 0.25817 | 0.25817 | 0.25817 | 0.0 | 2.71 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.01 Other | | 0.5616 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 766936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766936 -235.07696 -235.07696 -82.245213 97.755263 -3.7487661 -340.74214 -235.07696 0 767000 -235.07975 -235.07975 6.7819464 7.9260102 40.199706 -27.779877 -235.07975 0 767100 -235.07982 -235.07982 -0.25977492 -0.79802237 0.14307629 -0.12437869 -235.07982 0 767200 -235.07982 -235.07982 -0.090715113 -0.073874459 0.078339104 -0.27660998 -235.07982 0 767300 -235.07982 -235.07982 0.0029611207 -0.0049906799 0.014099938 -0.00022589578 -235.07982 0 767400 -235.07982 -235.07982 0.011228939 0.017547751 0.036820617 -0.020681551 -235.07982 0 767500 -235.07982 -235.07982 -0.0002968384 -6.7569787e-05 0.00058262222 -0.0014055676 -235.07982 0 767600 -235.07982 -235.07982 -1.3100227e-05 -1.0377682e-05 -1.5767887e-05 -1.315511e-05 -235.07982 0 767700 -235.07982 -235.07982 -2.7712618e-07 4.2256738e-07 -1.8193111e-06 5.6536512e-07 -235.07982 0 767785 -235.07982 -235.07982 4.4391023e-10 3.2386514e-10 7.8426075e-10 2.236048e-10 -235.07982 0 Loop time of 17.1487 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.076955894 -235.079822615 -235.079822615 Force two-norm initial, final = 0.791517 2.95164e-12 Force max component initial, final = 0.743848 1.71171e-12 Final line search alpha, max atom move = 1 1.71171e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 89.15 Neigh | 0.65991 | 0.65991 | 0.65991 | 0.0 | 3.85 Comm | 0.42556 | 0.42556 | 0.42556 | 0.0 | 2.48 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.01 Other | | 0.773 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767785 -235.16818 -235.16818 -95.388497 109.83805 -1.8434219 -394.16012 -235.16818 0 767800 -235.17151 -235.17151 -108.29206 8.2127199 -156.31078 -176.7781 -235.17151 0 767900 -235.17211 -235.17211 -11.320322 -15.719757 -5.9615073 -12.279701 -235.17211 0 768000 -235.17212 -235.17212 -1.0968032 -1.253465 -1.0028308 -1.0341137 -235.17212 0 768100 -235.17212 -235.17212 -0.1968144 -0.76327706 0.43755148 -0.26471763 -235.17212 0 768200 -235.17213 -235.17213 -0.24522691 -0.18983211 -0.46466816 -0.081180462 -235.17213 0 768300 -235.17213 -235.17213 0.059274033 0.071868386 0.075983775 0.029969936 -235.17213 0 768400 -235.17213 -235.17213 -0.02654142 -0.040055591 0.015056202 -0.05462487 -235.17213 0 768500 -235.17213 -235.17213 -0.0018922287 0.0088494641 -0.0070489145 -0.0074772356 -235.17213 0 768600 -235.17213 -235.17213 -0.00061910528 -0.00034756725 -0.00068104905 -0.00082869955 -235.17213 0 768700 -235.17213 -235.17213 2.0965992e-05 3.7202369e-05 -3.0421338e-05 5.6116944e-05 -235.17213 0 768800 -235.17213 -235.17213 1.8279479e-07 4.1804613e-07 2.0777514e-07 -7.7436887e-08 -235.17213 0 768847 -235.17213 -235.17213 -1.8209469e-09 8.573787e-09 -1.1468481e-08 -2.5681464e-09 -235.17213 0 Loop time of 21.4791 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.168183066 -235.172125256 -235.172125256 Force two-norm initial, final = 0.913848 3.29831e-11 Force max component initial, final = 0.860226 2.50232e-11 Final line search alpha, max atom move = 1 2.50232e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 88.42 Neigh | 0.70854 | 0.70854 | 0.70854 | 0.0 | 3.30 Comm | 0.56667 | 0.56667 | 0.56667 | 0.0 | 2.64 Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 Modify | 0.0030487 | 0.0030487 | 0.0030487 | 0.0 | 0.01 Other | | 1.208 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 768847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768847 -235.27134 -235.27134 -105.45566 117.28412 2.2291966 -435.88029 -235.27134 0 768900 -235.27605 -235.27605 -7.4475949 13.397153 -12.738493 -23.001446 -235.27605 0 769000 -235.27625 -235.27625 -0.46932715 -0.1568834 -0.33479001 -0.91630803 -235.27625 0 769100 -235.27626 -235.27626 0.30174539 0.016305536 0.21291108 0.67601954 -235.27626 0 769200 -235.27626 -235.27626 0.66012429 1.3971916 -1.1372672 1.7204485 -235.27626 0 769300 -235.27626 -235.27626 -0.10534214 0.066973586 0.21694418 -0.59994421 -235.27626 0 769400 -235.27626 -235.27626 -0.058184972 -0.21775815 -0.10548579 0.14868903 -235.27626 0 769500 -235.27626 -235.27626 0.18234504 0.10017254 0.22115461 0.22570798 -235.27626 0 769600 -235.27626 -235.27626 0.068299789 0.060201389 0.069015566 0.075682411 -235.27626 0 769700 -235.27626 -235.27626 0.0028618939 0.0049694164 0.0012022332 0.0024140323 -235.27626 0 769800 -235.27626 -235.27626 -9.934302e-05 -0.00014829834 -0.00011448377 -3.5246947e-05 -235.27626 0 769900 -235.27626 -235.27626 -1.5263773e-05 -1.6402455e-05 -1.5085685e-05 -1.430318e-05 -235.27626 0 770000 -235.27626 -235.27626 -4.2012306e-09 2.6243712e-08 -4.6947621e-08 8.1002172e-09 -235.27626 0 770036 -235.27626 -235.27626 8.0686563e-10 -4.7652535e-09 -4.5101e-09 1.169595e-08 -235.27626 0 Loop time of 23.7851 on 1 procs for 1189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.271336026 -235.276256021 -235.276256021 Force two-norm initial, final = 1.00833 3.38923e-11 Force max component initial, final = 0.950979 2.55203e-11 Final line search alpha, max atom move = 1 2.55203e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.304 | 21.304 | 21.304 | 0.0 | 89.57 Neigh | 0.78026 | 0.78026 | 0.78026 | 0.0 | 3.28 Comm | 0.54953 | 0.54953 | 0.54953 | 0.0 | 2.31 Output | 0.016974 | 0.016974 | 0.016974 | 0.0 | 0.07 Modify | 0.0031223 | 0.0031223 | 0.0031223 | 0.0 | 0.01 Other | | 1.131 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 770036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770036 -235.38298 -235.38298 -113.00437 116.27326 7.7377877 -463.02416 -235.38298 0 770100 -235.38846 -235.38846 12.379106 22.368602 24.482874 -9.7141575 -235.38846 0 770200 -235.38863 -235.38863 -1.1489085 -3.3744301 -0.56037231 0.48807698 -235.38863 0 770300 -235.38864 -235.38864 -0.27749151 0.46948851 -0.66949325 -0.63246978 -235.38864 0 770400 -235.38864 -235.38864 -0.6192168 1.2055831 -0.025975931 -3.0372576 -235.38864 0 770500 -235.38864 -235.38864 -0.20022812 -0.35112613 -0.26992945 0.02037123 -235.38864 0 770600 -235.38864 -235.38864 -0.033223347 -0.022953329 -0.051962967 -0.024753746 -235.38864 0 770700 -235.38864 -235.38864 -0.073316908 -0.086904331 -0.028477382 -0.10456901 -235.38864 0 770800 -235.38864 -235.38864 -0.019369965 -0.018641883 -0.010843182 -0.02862483 -235.38864 0 770900 -235.38864 -235.38864 3.543278e-06 -2.1296243e-05 -4.9053642e-05 8.0979719e-05 -235.38864 0 771000 -235.38864 -235.38864 -5.073259e-07 -3.6097832e-07 -7.4944944e-07 -4.1154994e-07 -235.38864 0 771100 -235.38864 -235.38864 9.1172567e-10 -3.2093841e-09 5.2738067e-09 6.7075447e-10 -235.38864 0 771149 -235.38864 -235.38864 2.7870605e-09 1.0286859e-08 3.3224052e-09 -5.2480824e-09 -235.38864 0 Loop time of 22.7878 on 1 procs for 1113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.382979438 -235.388638159 -235.388638159 Force two-norm initial, final = 1.06676 2.62619e-11 Force max component initial, final = 1.00986 2.24231e-11 Final line search alpha, max atom move = 1 2.24231e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.891 | 19.891 | 19.891 | 0.0 | 87.29 Neigh | 1.0468 | 1.0468 | 1.0468 | 0.0 | 4.59 Comm | 0.60325 | 0.60325 | 0.60325 | 0.0 | 2.65 Output | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.07 Modify | 0.0031767 | 0.0031767 | 0.0031767 | 0.0 | 0.01 Other | | 1.227 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 149 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 : 771149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771149 -235.49833 -235.49833 -113.74671 108.14692 16.266863 -465.65391 -235.49833 0 771200 -235.50396 -235.50396 3.0326512 1.8999027 29.269664 -22.071613 -235.50396 0 771300 -235.50423 -235.50423 0.57927258 0.16532481 1.1437252 0.4287677 -235.50423 0 771400 -235.50423 -235.50423 0.74151728 1.5250024 1.4533738 -0.75382435 -235.50423 0 771500 -235.50423 -235.50423 0.021014304 0.024207498 0.02883471 0.010000704 -235.50423 0 771600 -235.50423 -235.50423 -0.0051956123 -0.0099404052 -0.019837291 0.014190859 -235.50423 0 771700 -235.50423 -235.50423 -2.7851776e-05 0.00022626073 -0.0006794419 0.00036962584 -235.50423 0 771800 -235.50423 -235.50423 -8.0069493e-06 7.0675542e-05 -0.00010780904 1.3112653e-05 -235.50423 0 771900 -235.50423 -235.50423 2.7716816e-07 -2.0717982e-07 8.8861259e-07 1.500717e-07 -235.50423 0 771906 -235.50423 -235.50423 -2.0821411e-07 8.5968313e-07 -1.7355476e-06 2.5122217e-07 -235.50423 0 Loop time of 15.5458 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.498333116 -235.504233065 -235.504233065 Force two-norm initial, final = 1.06928 4.26703e-09 Force max component initial, final = 1.01524 3.78285e-09 Final line search alpha, max atom move = 1 3.78285e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.633 | 13.633 | 13.633 | 0.0 | 87.70 Neigh | 0.72481 | 0.72481 | 0.72481 | 0.0 | 4.66 Comm | 0.28591 | 0.28591 | 0.28591 | 0.0 | 1.84 Output | 0.01671 | 0.01671 | 0.01671 | 0.0 | 0.11 Modify | 0.0023339 | 0.0023339 | 0.0023339 | 0.0 | 0.02 Other | | 0.8829 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 771906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771906 -235.61098 -235.61098 -109.59592 88.636581 27.76034 -445.18468 -235.61098 0 772000 -235.61638 -235.61638 -5.4552574 2.8950848 -17.32292 -1.9379367 -235.61638 0 772100 -235.61648 -235.61648 3.4885562 6.2123698 4.8040753 -0.5507765 -235.61648 0 772200 -235.61649 -235.61649 -0.26293773 0.82024869 0.22971297 -1.8387748 -235.61649 0 772300 -235.61649 -235.61649 -0.018683646 -0.019103861 -0.013632928 -0.023314151 -235.61649 0 772400 -235.61649 -235.61649 -0.17101085 -0.40729272 -0.1862297 0.080489877 -235.61649 0 772500 -235.61649 -235.61649 -0.0028724625 0.045990926 0.071574658 -0.12618297 -235.61649 0 772600 -235.61649 -235.61649 0.0024877858 -0.019383469 0.078959914 -0.052113088 -235.61649 0 772700 -235.61649 -235.61649 -0.029767716 -0.098640379 -0.14230015 0.15163738 -235.61649 0 772800 -235.61649 -235.61649 0.025887398 0.048863409 -0.016785303 0.045584086 -235.61649 0 772900 -235.61649 -235.61649 -0.05591256 -0.014619424 -0.060999958 -0.092118299 -235.61649 0 773000 -235.61649 -235.61649 -0.0015028242 -0.046681946 0.039449556 0.0027239181 -235.61649 0 773064 -235.61649 -235.61649 0.0036847759 -0.006322694 -0.0048103296 0.022187351 -235.61649 0 Loop time of 23.8277 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.610977382 -235.616489311 -235.616489311 Force two-norm initial, final = 1.01711 5.17736e-05 Force max component initial, final = 0.970274 4.83652e-05 Final line search alpha, max atom move = 1 4.83652e-05 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.875 | 20.875 | 20.875 | 0.0 | 87.61 Neigh | 1.2932 | 1.2932 | 1.2932 | 0.0 | 5.43 Comm | 0.48297 | 0.48297 | 0.48297 | 0.0 | 2.03 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.019338 | 0.019338 | 0.019338 | 0.0 | 0.08 Other | | 1.157 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 187 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773064 -235.7131 -235.7131 -98.265193 58.348777 42.463344 -395.6077 -235.7131 0 773100 -235.7172 -235.7172 56.459709 63.987895 58.343578 47.047653 -235.7172 0 773200 -235.71753 -235.71753 -11.37101 -7.3816011 -4.0721344 -22.659296 -235.71753 0 773300 -235.71754 -235.71754 -0.41415445 -1.3071055 0.23191571 -0.1672736 -235.71754 0 773400 -235.71754 -235.71754 0.0019504635 0.12285934 -0.22401213 0.10700419 -235.71754 0 773500 -235.71754 -235.71754 0.01282338 0.082281111 0.020745218 -0.064556188 -235.71754 0 773600 -235.71754 -235.71754 -0.01025717 -0.036267899 -0.029544071 0.035040459 -235.71754 0 773700 -235.71754 -235.71754 0.004275121 -0.0026350418 -0.049387316 0.064847721 -235.71754 0 773800 -235.71754 -235.71754 0.0031548999 0.0015429299 0.00034158204 0.0075801876 -235.71754 0 773884 -235.71754 -235.71754 2.4051378e-06 -1.7744473e-05 1.6899275e-05 8.060612e-06 -235.71754 0 Loop time of 16.6449 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 = -235.713097507 -235.717540475 -235.717540475 Force two-norm initial, final = 0.89989 2.03151e-07 Force max component initial, final = 0.861946 3.88202e-08 Final line search alpha, max atom move = 1 3.88202e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.508 | 14.508 | 14.508 | 0.0 | 87.16 Neigh | 0.78554 | 0.78554 | 0.78554 | 0.0 | 4.72 Comm | 0.35793 | 0.35793 | 0.35793 | 0.0 | 2.15 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0021086 | 0.0021086 | 0.0021086 | 0.0 | 0.01 Other | | 0.9913 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773884 -235.7963 -235.7963 -79.536258 18.934412 59.517548 -317.06073 -235.7963 0 773900 -235.7986 -235.7986 -46.962696 -55.362743 -32.718582 -52.806763 -235.7986 0 774000 -235.79914 -235.79914 -3.1117489 -7.9617386 5.0628608 -6.4363689 -235.79914 0 774100 -235.79919 -235.79919 -0.5871642 0.25687589 -1.9741192 -0.044249287 -235.79919 0 774200 -235.7992 -235.7992 -0.31736759 -0.66824248 0.74646248 -1.0303228 -235.7992 0 774300 -235.7992 -235.7992 -0.11976338 -0.10804473 -0.075990861 -0.17525455 -235.7992 0 774400 -235.7992 -235.7992 0.060149984 0.1415883 0.025951072 0.012910576 -235.7992 0 774500 -235.7992 -235.7992 -0.0080769044 -0.0067696044 0.0032783286 -0.020739438 -235.7992 0 774600 -235.7992 -235.7992 0.0013132865 0.0015586344 0.0016012396 0.00077998551 -235.7992 0 774700 -235.7992 -235.7992 -9.4970321e-06 -0.00015073269 -0.00011064875 0.00023289034 -235.7992 0 774800 -235.7992 -235.7992 -1.7042798e-07 -2.4701736e-07 -6.3433595e-08 -2.00833e-07 -235.7992 0 774900 -235.7992 -235.7992 -1.0375563e-09 -4.3890348e-09 1.4566861e-09 -1.8032005e-10 -235.7992 0 774933 -235.7992 -235.7992 4.6084967e-09 -3.0385631e-09 5.4953145e-09 1.1368739e-08 -235.7992 0 Loop time of 21.4209 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.796295683 -235.799196962 -235.799196962 Force two-norm initial, final = 0.723307 2.90237e-11 Force max component initial, final = 0.690619 2.4767e-11 Final line search alpha, max atom move = 1 2.4767e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 87.51 Neigh | 0.96324 | 0.96324 | 0.96324 | 0.0 | 4.50 Comm | 0.55975 | 0.55975 | 0.55975 | 0.0 | 2.61 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.039712 | 0.039712 | 0.039712 | 0.0 | 0.19 Other | | 1.113 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 135 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 : 774933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774933 -235.85312 -235.85312 -54.404625 -27.77691 78.217057 -213.65402 -235.85312 0 775000 -235.85443 -235.85443 1.9394523 0.37893441 4.2697494 1.169673 -235.85443 0 775100 -235.85447 -235.85447 1.6011923 1.2250938 2.8119519 0.76653112 -235.85447 0 775200 -235.85447 -235.85447 0.78409059 0.60753103 0.47548543 1.2692553 -235.85447 0 775300 -235.85447 -235.85447 0.044685395 0.15523191 -0.064033713 0.042857991 -235.85447 0 775400 -235.85447 -235.85447 0.26568566 0.10561924 0.075130454 0.61630729 -235.85447 0 775500 -235.85447 -235.85447 0.0007023179 -0.0076479043 -0.0083463222 0.01810118 -235.85447 0 775600 -235.85447 -235.85447 0.0010723353 0.0036451385 0.011203703 -0.011631836 -235.85447 0 775700 -235.85447 -235.85447 -0.0014970777 -0.0017055061 0.00025773641 -0.0030434633 -235.85447 0 775800 -235.85447 -235.85447 -1.2760207e-08 3.7450113e-08 -1.4696466e-08 -6.1034268e-08 -235.85447 0 775900 -235.85447 -235.85447 7.535359e-08 3.693867e-08 8.9448284e-08 9.9673814e-08 -235.85447 0 775952 -235.85447 -235.85447 8.3578112e-10 7.0904966e-11 5.9532298e-10 1.8411154e-09 -235.85447 0 Loop time of 20.5286 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.85312071 -235.85447122 -235.85447122 Force two-norm initial, final = 0.512002 7.27671e-12 Force max component initial, final = 0.46528 4.00986e-12 Final line search alpha, max atom move = 1 4.00986e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.252 | 18.252 | 18.252 | 0.0 | 88.91 Neigh | 0.73122 | 0.73122 | 0.73122 | 0.0 | 3.56 Comm | 0.47989 | 0.47989 | 0.47989 | 0.0 | 2.34 Output | 0.01677 | 0.01677 | 0.01677 | 0.0 | 0.08 Modify | 0.0027184 | 0.0027184 | 0.0027184 | 0.0 | 0.01 Other | | 1.046 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 775952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775952 -235.87907 -235.87907 -25.142966 -74.800402 95.13442 -95.762916 -235.87907 0 776000 -235.87938 -235.87938 -0.42966537 -2.9809332 -1.8549012 3.5468383 -235.87938 0 776100 -235.87939 -235.87939 -1.4187566 -2.3648244 -1.3524888 -0.53895668 -235.87939 0 776200 -235.87939 -235.87939 -0.068905937 0.25580014 -1.2390167 0.77649879 -235.87939 0 776300 -235.87939 -235.87939 0.3097573 0.19169552 0.96795066 -0.23037429 -235.87939 0 776400 -235.87939 -235.87939 0.002328527 -0.3013066 -0.38004179 0.68833397 -235.87939 0 776500 -235.87939 -235.87939 0.014335785 0.047389544 -0.020916585 0.016534396 -235.87939 0 776600 -235.87939 -235.87939 -0.0088442134 0.013285594 -0.083900143 0.044081908 -235.87939 0 776700 -235.87939 -235.87939 -0.00021644721 -0.0024031944 0.0011077727 0.00064608014 -235.87939 0 776751 -235.87939 -235.87939 -0.0047272303 -0.0055762734 -0.0045219371 -0.0040834805 -235.87939 0 Loop time of 16.0314 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.87907159 -235.879392364 -235.879392364 Force two-norm initial, final = 0.340325 1.80196e-05 Force max component initial, final = 0.208516 1.21425e-05 Final line search alpha, max atom move = 1 1.21425e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.3 | 14.3 | 14.3 | 0.0 | 89.20 Neigh | 0.53277 | 0.53277 | 0.53277 | 0.0 | 3.32 Comm | 0.25636 | 0.25636 | 0.25636 | 0.0 | 1.60 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.018224 | 0.018224 | 0.018224 | 0.0 | 0.11 Other | | 0.9237 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 776751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776751 -235.87406 -235.87406 4.8099653 -118.47653 109.94095 22.965474 -235.87406 0 776800 -235.87415 -235.87415 -0.49219824 -0.96626248 0.46758544 -0.97791768 -235.87415 0 776900 -235.87416 -235.87416 0.29212973 0.71769779 -0.20580699 0.36449838 -235.87416 0 777000 -235.87416 -235.87416 -0.00097683701 -0.014094297 0.019555296 -0.0083915098 -235.87416 0 777100 -235.87416 -235.87416 0.00088468409 0.0025825289 0.01514085 -0.015069327 -235.87416 0 777200 -235.87416 -235.87416 3.5314179e-07 -4.3627839e-07 9.6111294e-07 5.3459083e-07 -235.87416 0 777300 -235.87416 -235.87416 -1.0096146e-09 1.8328875e-08 -2.1246449e-08 -1.1127033e-10 -235.87416 0 777400 -235.87416 -235.87416 1.9454982e-09 -4.2353695e-09 -1.38417e-09 1.1456034e-08 -235.87416 0 777402 -235.87416 -235.87416 4.0090197e-09 7.328586e-09 5.2007249e-09 -5.0225181e-10 -235.87416 0 Loop time of 12.9168 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.874062043 -235.874157577 -235.874157577 Force two-norm initial, final = 0.356062 2.23047e-11 Force max component initial, final = 0.257957 1.596e-11 Final line search alpha, max atom move = 1 1.596e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 90.39 Neigh | 0.14093 | 0.14093 | 0.14093 | 0.0 | 1.09 Comm | 0.32765 | 0.32765 | 0.32765 | 0.0 | 2.54 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.02 Other | | 0.7703 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777402 -235.84247 -235.84247 30.892109 -152.12263 118.17227 126.62669 -235.84247 0 777500 -235.843 -235.843 0.31958227 -1.4945072 0.31464235 2.1386117 -235.843 0 777600 -235.84301 -235.84301 -1.2238449 -0.78774243 -1.4343551 -1.4494372 -235.84301 0 777700 -235.84301 -235.84301 -0.63604031 -0.46134689 -0.65487226 -0.79190178 -235.84301 0 777800 -235.84301 -235.84301 -0.074495139 -0.27830411 -0.058269681 0.11308837 -235.84301 0 777900 -235.84301 -235.84301 -0.0043778925 -0.036317886 -0.062689009 0.085873217 -235.84301 0 778000 -235.84301 -235.84301 0.06203545 0.13036913 0.099742655 -0.044005439 -235.84301 0 778100 -235.84301 -235.84301 -0.039001517 -0.063341015 -0.05278453 -0.00087900641 -235.84301 0 778200 -235.84301 -235.84301 0.027930313 -0.015851371 0.040531276 0.059111036 -235.84301 0 778300 -235.84301 -235.84301 0.026189171 0.04097034 0.050575626 -0.012978452 -235.84301 0 778400 -235.84301 -235.84301 0.0026951608 0.0055453443 0.0099800513 -0.0074399132 -235.84301 0 778500 -235.84301 -235.84301 0.0004572919 0.0068115599 -0.0048975094 -0.00054217478 -235.84301 0 778514 -235.84301 -235.84301 0.0050200092 -0.0001536806 0.0091707447 0.0060429636 -235.84301 0 Loop time of 22.1355 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.842473666 -235.843012716 -235.843012716 Force two-norm initial, final = 0.506578 2.60463e-05 Force max component initial, final = 0.331218 1.99648e-05 Final line search alpha, max atom move = 1 1.99648e-05 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.166 | 20.166 | 20.166 | 0.0 | 91.10 Neigh | 0.42105 | 0.42105 | 0.42105 | 0.0 | 1.90 Comm | 0.48404 | 0.48404 | 0.48404 | 0.0 | 2.19 Output | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.00 Modify | 0.003031 | 0.003031 | 0.003031 | 0.0 | 0.01 Other | | 1.061 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 778514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778514 -235.7917 -235.7917 50.572923 -171.71893 119.99883 203.43886 -235.7917 0 778600 -235.79292 -235.79292 -1.4378352 -3.8090434 -2.524141 2.0196787 -235.79292 0 778700 -235.79293 -235.79293 -0.16606124 -0.5904702 0.59088236 -0.49859587 -235.79293 0 778800 -235.79293 -235.79293 0.047844247 -1.1956678 0.61696405 0.72223652 -235.79293 0 778900 -235.79293 -235.79293 0.22389785 0.69432741 0.28645569 -0.30908956 -235.79293 0 779000 -235.79293 -235.79293 0.047883531 0.024269487 0.055609427 0.063771678 -235.79293 0 779070 -235.79293 -235.79293 -0.00086782753 -0.0020501766 0.001257861 -0.001811167 -235.79293 0 Loop time of 11.3732 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.791704895 -235.79293434 -235.79293434 Force two-norm initial, final = 0.645054 8.00111e-06 Force max component initial, final = 0.442983 4.46616e-06 Final line search alpha, max atom move = 1 4.46616e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8816 | 9.8816 | 9.8816 | 0.0 | 86.88 Neigh | 0.60684 | 0.60684 | 0.60684 | 0.0 | 5.34 Comm | 0.2831 | 0.2831 | 0.2831 | 0.0 | 2.49 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.01 Other | | 0.6 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779070 -235.73018 -235.73018 62.559515 -177.57655 115.14554 250.10955 -235.73018 0 779100 -235.73178 -235.73178 0.83948759 0.1665571 4.0557733 -1.7038677 -235.73178 0 779200 -235.73193 -235.73193 2.6991176 7.5587207 0.58617072 -0.047538639 -235.73193 0 779300 -235.73194 -235.73194 0.40117525 0.31874955 0.12386839 0.76090779 -235.73194 0 779400 -235.73194 -235.73194 0.041094772 -0.13976306 0.3415003 -0.078452921 -235.73194 0 779500 -235.73194 -235.73194 -0.050189172 -0.044679433 -0.078750868 -0.027137216 -235.73194 0 779600 -235.73194 -235.73194 0.013615515 -0.051340298 0.032871685 0.059315159 -235.73194 0 779700 -235.73194 -235.73194 -0.011921701 0.011818072 -0.0063789411 -0.041204236 -235.73194 0 779800 -235.73194 -235.73194 -0.02430731 0.014559343 -0.01790255 -0.069578722 -235.73194 0 779850 -235.73194 -235.73194 -0.0019133614 0.00051507802 0.00058064317 -0.0068358054 -235.73194 0 Loop time of 15.9181 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 = -235.730175228 -235.731938764 -235.731938764 Force two-norm initial, final = 0.725664 1.84782e-05 Force max component initial, final = 0.544678 1.48852e-05 Final line search alpha, max atom move = 1 1.48852e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.837 | 13.837 | 13.837 | 0.0 | 86.93 Neigh | 0.79752 | 0.79752 | 0.79752 | 0.0 | 5.01 Comm | 0.38611 | 0.38611 | 0.38611 | 0.0 | 2.43 Output | 0.010375 | 0.010375 | 0.010375 | 0.0 | 0.07 Modify | 0.038628 | 0.038628 | 0.038628 | 0.0 | 0.24 Other | | 0.8486 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 779850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779850 -235.66567 -235.66567 66.720342 -171.41043 104.645 266.92645 -235.66567 0 779900 -235.66748 -235.66748 1.0353938 0.17814432 1.9983806 0.92965665 -235.66748 0 780000 -235.6676 -235.6676 -0.045488268 -0.066750176 -0.091918666 0.022204037 -235.6676 0 780100 -235.66761 -235.66761 -0.010758547 -0.013986214 0.0060419051 -0.024331332 -235.66761 0 780200 -235.66761 -235.66761 -0.022979936 -0.043327815 -0.016028852 -0.0095831424 -235.66761 0 780300 -235.66761 -235.66761 0.0085296125 -0.027028497 -0.00012634199 0.052743677 -235.66761 0 780400 -235.66761 -235.66761 0.0087091885 0.0040548451 0.0023793961 0.019693324 -235.66761 0 780500 -235.66761 -235.66761 0.00052025361 0.0054745351 0.012521406 -0.01643518 -235.66761 0 780600 -235.66761 -235.66761 -0.0018081515 0.00045800516 -0.0014270951 -0.0044553645 -235.66761 0 780700 -235.66761 -235.66761 -0.00019779679 0.0001244088 -0.00071392789 -3.8712798e-06 -235.66761 0 780800 -235.66761 -235.66761 -0.00012166704 -0.00025905972 -0.00025940289 0.00015346149 -235.66761 0 780900 -235.66761 -235.66761 -1.1582509e-05 -2.7543715e-05 3.9753372e-05 -4.6957184e-05 -235.66761 0 781000 -235.66761 -235.66761 -5.7187895e-08 -3.8475976e-08 -6.1052395e-08 -7.2035315e-08 -235.66761 0 781100 -235.66761 -235.66761 -1.8748211e-09 -1.1857319e-09 -1.0059671e-09 -3.4327642e-09 -235.66761 0 781105 -235.66761 -235.66761 -5.800079e-09 -5.9540189e-09 -2.958077e-09 -8.4881411e-09 -235.66761 0 Loop time of 24.8034 on 1 procs for 1255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.665674339 -235.667605707 -235.667605707 Force two-norm initial, final = 0.740869 2.37419e-11 Force max component initial, final = 0.581401 1.84863e-11 Final line search alpha, max atom move = 1 1.84863e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.343 | 22.343 | 22.343 | 0.0 | 90.08 Neigh | 0.56942 | 0.56942 | 0.56942 | 0.0 | 2.30 Comm | 0.61441 | 0.61441 | 0.61441 | 0.0 | 2.48 Output | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.00 Modify | 0.0034027 | 0.0034027 | 0.0034027 | 0.0 | 0.01 Other | | 1.272 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 781105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781105 -235.60451 -235.60451 64.861488 -153.41531 90.650532 257.34924 -235.60451 0 781200 -235.60625 -235.60625 -4.3470346 -15.480325 1.2544165 1.1848051 -235.60625 0 781300 -235.60626 -235.60626 -0.39792113 -0.3102796 -0.13476451 -0.74871929 -235.60626 0 781400 -235.60626 -235.60626 -0.079597227 0.42912744 -0.38464192 -0.2832772 -235.60626 0 781500 -235.60626 -235.60626 0.087024608 0.10505006 -0.01550283 0.17152659 -235.60626 0 781600 -235.60626 -235.60626 0.01657691 0.011606691 0.04274607 -0.0046220296 -235.60626 0 781604 -235.60626 -235.60626 -0.0024549987 -0.00090398015 -0.0025363515 -0.0039246644 -235.60626 0 Loop time of 10.2834 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.604512233 -235.606259873 -235.606259873 Force two-norm initial, final = 0.694833 1.19642e-05 Force max component initial, final = 0.560637 8.5491e-06 Final line search alpha, max atom move = 1 8.5491e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7268 | 8.7268 | 8.7268 | 0.0 | 84.86 Neigh | 0.60669 | 0.60669 | 0.60669 | 0.0 | 5.90 Comm | 0.32907 | 0.32907 | 0.32907 | 0.0 | 3.20 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.017757 | 0.017757 | 0.017757 | 0.0 | 0.17 Other | | 0.6028 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 781604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781604 -235.55147 -235.55147 55.426452 -129.3455 73.190242 222.43462 -235.55147 0 781700 -235.55277 -235.55277 -4.3735112 -4.458969 -4.4310465 -4.230518 -235.55277 0 781800 -235.55279 -235.55279 -0.11696226 0.062319917 0.098324181 -0.51153087 -235.55279 0 781900 -235.55279 -235.55279 -0.18771044 -0.26391055 0.36906531 -0.66828606 -235.55279 0 782000 -235.55279 -235.55279 -0.062005031 -0.099765245 -0.29788646 0.21163661 -235.55279 0 782100 -235.55279 -235.55279 -0.00071766778 0.001348113 -0.0023518798 -0.0011492366 -235.55279 0 782200 -235.55279 -235.55279 -0.00050800613 -0.00068968064 0.00087588672 -0.0017102245 -235.55279 0 782262 -235.55279 -235.55279 -2.0302893e-05 -3.4615687e-05 -2.1870199e-05 -4.4227933e-06 -235.55279 0 Loop time of 13.2321 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.551472555 -235.552787162 -235.552787162 Force two-norm initial, final = 0.594323 1.17851e-07 Force max component initial, final = 0.484659 7.54486e-08 Final line search alpha, max atom move = 1 7.54486e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 89.03 Neigh | 0.56685 | 0.56685 | 0.56685 | 0.0 | 4.28 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 1.21 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.01 Other | | 0.7216 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 782262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782262 -235.50987 -235.50987 43.227511 -100.29237 55.014693 174.96021 -235.50987 0 782300 -235.51063 -235.51063 5.181404 8.1666349 -0.56965295 7.9472301 -235.51063 0 782400 -235.51068 -235.51068 0.4105838 0.64340737 1.286593 -0.69824897 -235.51068 0 782500 -235.51068 -235.51068 0.24553682 0.71041643 -0.05924227 0.085436303 -235.51068 0 782600 -235.51068 -235.51068 0.411213 0.54959981 0.79729821 -0.11325903 -235.51068 0 782700 -235.51068 -235.51068 -0.0078355341 0.0054629335 -0.10758336 0.07861382 -235.51068 0 782800 -235.51068 -235.51068 0.0048021692 0.0026040886 0.0031195448 0.0086828742 -235.51068 0 782900 -235.51068 -235.51068 0.00079401225 0.0056464611 -0.0088056373 0.005541213 -235.51068 0 783000 -235.51068 -235.51068 -0.0007763929 -0.0012716677 -0.00030106775 -0.00075644329 -235.51068 0 783100 -235.51068 -235.51068 -1.7446563e-06 -9.8775998e-07 -2.6133408e-06 -1.6328682e-06 -235.51068 0 783200 -235.51068 -235.51068 -1.3397639e-08 -1.3901057e-08 -3.9480717e-09 -2.2343789e-08 -235.51068 0 783248 -235.51068 -235.51068 7.9120504e-09 5.6973794e-09 9.606302e-09 8.4324698e-09 -235.51068 0 Loop time of 19.6332 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.509871567 -235.510683966 -235.510683966 Force two-norm initial, final = 0.464594 3.057e-11 Force max component initial, final = 0.381275 2.09351e-11 Final line search alpha, max atom move = 1 2.09351e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.684 | 17.684 | 17.684 | 0.0 | 90.07 Neigh | 0.4005 | 0.4005 | 0.4005 | 0.0 | 2.04 Comm | 0.36978 | 0.36978 | 0.36978 | 0.0 | 1.88 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.0028939 | 0.0028939 | 0.0028939 | 0.0 | 0.01 Other | | 1.175 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783248 -235.48187 -235.48187 29.541333 -66.121729 35.860264 118.88546 -235.48187 0 783300 -235.48223 -235.48223 0.42847503 -1.1682454 2.2081762 0.24549428 -235.48223 0 783400 -235.48224 -235.48224 0.069885108 -0.29043739 1.1201446 -0.62005189 -235.48224 0 783500 -235.48224 -235.48224 -0.11983134 -0.18601237 0.56139868 -0.73488032 -235.48224 0 783600 -235.48224 -235.48224 0.017032686 0.67437941 -2.2858938 1.6626124 -235.48224 0 783700 -235.48224 -235.48224 0.045425293 0.10657847 0.0097946371 0.019902773 -235.48224 0 783800 -235.48224 -235.48224 0.014147716 0.0055139154 0.029506806 0.0074224269 -235.48224 0 783900 -235.48224 -235.48224 0.020413817 0.041459243 -0.0079013254 0.027683535 -235.48224 0 784000 -235.48224 -235.48224 1.0507631e-05 -0.00026393205 0.00010041967 0.00019503527 -235.48224 0 784100 -235.48224 -235.48224 1.6582587e-07 -4.8365112e-07 7.1278817e-07 2.6834056e-07 -235.48224 0 784134 -235.48224 -235.48224 3.8091557e-08 4.710263e-08 2.5733574e-08 4.1438469e-08 -235.48224 0 Loop time of 17.4039 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.481869232 -235.482244675 -235.482244675 Force two-norm initial, final = 0.312795 2.69142e-10 Force max component initial, final = 0.259108 1.02676e-10 Final line search alpha, max atom move = 1 1.02676e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.824 | 15.824 | 15.824 | 0.0 | 90.92 Neigh | 0.29005 | 0.29005 | 0.29005 | 0.0 | 1.67 Comm | 0.43147 | 0.43147 | 0.43147 | 0.0 | 2.48 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0025403 | 0.0025403 | 0.0025403 | 0.0 | 0.01 Other | | 0.8555 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784134 -235.46876 -235.46876 13.6522 -31.081601 16.825773 55.21243 -235.46876 0 784200 -235.46885 -235.46885 3.8040844 7.0169394 3.4900313 0.90528247 -235.46885 0 784300 -235.46885 -235.46885 -0.2967085 -0.082513299 -0.44109525 -0.36651696 -235.46885 0 784400 -235.46885 -235.46885 0.13916294 0.23700932 0.30774783 -0.12726834 -235.46885 0 784500 -235.46885 -235.46885 0.012141419 0.062192678 -0.012062643 -0.013705779 -235.46885 0 784600 -235.46885 -235.46885 0.0036483671 0.023928123 -0.0074341595 -0.005548862 -235.46885 0 784699 -235.46885 -235.46885 0.00040553191 0.00066864251 -0.00060955795 0.0011575112 -235.46885 0 Loop time of 11.0073 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 = -235.468764966 -235.468854433 -235.468854433 Force two-norm initial, final = 0.146047 3.21946e-06 Force max component initial, final = 0.120344 2.52293e-06 Final line search alpha, max atom move = 1 2.52293e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.033 | 10.033 | 10.033 | 0.0 | 91.15 Neigh | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.96 Comm | 0.22452 | 0.22452 | 0.22452 | 0.0 | 2.04 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.017794 | 0.017794 | 0.017794 | 0.0 | 0.16 Other | | 0.6262 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784699 -235.47109 -235.47109 -2.2253092 5.154479 -2.5841625 -9.246244 -235.47109 0 784700 -235.47109 -235.47109 2.1057664 2.1594602 1.0310253 3.1268136 -235.47109 0 784800 -235.4711 -235.4711 -0.11287659 0.98178817 -0.35801728 -0.96240066 -235.4711 0 784900 -235.4711 -235.4711 -0.19613488 0.16065663 -0.54675649 -0.20230479 -235.4711 0 785000 -235.4711 -235.4711 0.024621203 -0.089965115 -0.30959633 0.47342505 -235.4711 0 785100 -235.4711 -235.4711 0.0054672691 -0.0038001063 0.0055928854 0.014609028 -235.4711 0 785200 -235.4711 -235.4711 0.0026164598 -0.006124095 0.0012875329 0.012685942 -235.4711 0 785265 -235.4711 -235.4711 -0.00052755474 -0.00094142856 -0.00031408412 -0.00032715154 -235.4711 0 Loop time of 10.9714 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 = -235.471091988 -235.471102967 -235.471102967 Force two-norm initial, final = 0.0259764 2.28326e-06 Force max component initial, final = 0.0201544 2.05204e-06 Final line search alpha, max atom move = 1 2.05204e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 92.50 Neigh | 0.06479 | 0.06479 | 0.06479 | 0.0 | 0.59 Comm | 0.24002 | 0.24002 | 0.24002 | 0.0 | 2.19 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.038102 | 0.038102 | 0.038102 | 0.0 | 0.35 Other | | 0.4797 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785265 -235.48875 -235.48875 -18.6294 39.844691 -21.956532 -73.77636 -235.48875 0 785300 -235.48889 -235.48889 -3.6782326 -3.7439646 -8.7726767 1.4819437 -235.48889 0 785400 -235.4889 -235.4889 -0.73041075 -2.6316107 -0.77275726 1.2131357 -235.4889 0 785500 -235.4889 -235.4889 0.12342572 -0.26926161 0.46945188 0.17008689 -235.4889 0 785600 -235.4889 -235.4889 -0.025897206 0.037251165 -0.053998934 -0.06094385 -235.4889 0 785700 -235.4889 -235.4889 0.030305491 0.02686242 0.043871765 0.020182288 -235.4889 0 785800 -235.4889 -235.4889 -7.9605733e-05 -7.5627738e-05 0.00025204289 -0.00041523235 -235.4889 0 785900 -235.4889 -235.4889 -0.00016205932 0.0003701077 -0.0010714345 0.00021514881 -235.4889 0 785932 -235.4889 -235.4889 -0.00018545838 0.00026327279 -0.00032578127 -0.00049386667 -235.4889 0 Loop time of 13.1538 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.488747667 -235.488898601 -235.488898601 Force two-norm initial, final = 0.192817 1.4161e-06 Force max component initial, final = 0.160812 1.07652e-06 Final line search alpha, max atom move = 1 1.07652e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 89.49 Neigh | 0.35849 | 0.35849 | 0.35849 | 0.0 | 2.73 Comm | 0.26776 | 0.26776 | 0.26776 | 0.0 | 2.04 Output | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.13 Modify | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.01 Other | | 0.7379 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 785932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785932 -235.52095 -235.52095 -32.882697 73.737659 -40.096524 -132.28923 -235.52095 0 786000 -235.52142 -235.52142 -0.11223842 -0.23355614 2.0528804 -2.1560395 -235.52142 0 786100 -235.52143 -235.52143 -0.41554662 0.17704686 -0.13042298 -1.2932637 -235.52143 0 786200 -235.52143 -235.52143 0.030057066 0.22877975 0.1302559 -0.26886445 -235.52143 0 786300 -235.52143 -235.52143 0.022768675 0.025423699 0.020914826 0.0219675 -235.52143 0 786392 -235.52143 -235.52143 -4.3059134e-05 -7.1384857e-05 -5.2531413e-06 -5.2539404e-05 -235.52143 0 Loop time of 9.30336 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.520950913 -235.521429182 -235.521429182 Force two-norm initial, final = 0.348281 3.75362e-07 Force max component initial, final = 0.288338 1.55561e-07 Final line search alpha, max atom move = 1 1.55561e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2674 | 8.2674 | 8.2674 | 0.0 | 88.86 Neigh | 0.37115 | 0.37115 | 0.37115 | 0.0 | 3.99 Comm | 0.17171 | 0.17171 | 0.17171 | 0.0 | 1.85 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.01 Other | | 0.4915 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786392 -235.56614 -235.56614 -45.773396 104.27505 -57.993085 -183.60215 -235.56614 0 786400 -235.56677 -235.56677 -6.2068157 0.56164242 -3.2420616 -15.940028 -235.56677 0 786500 -235.56706 -235.56706 3.553726 1.7113295 1.5750788 7.3747697 -235.56706 0 786600 -235.56707 -235.56707 -0.17728545 0.42176114 0.73155914 -1.6851766 -235.56707 0 786700 -235.56707 -235.56707 0.88205566 0.27336934 0.30807312 2.0647245 -235.56707 0 786800 -235.56707 -235.56707 0.19506734 -0.24895887 0.3972342 0.4369267 -235.56707 0 786900 -235.56707 -235.56707 0.042769538 0.171364 0.028225661 -0.071281042 -235.56707 0 787000 -235.56707 -235.56707 -0.0012795026 0.0010930684 -0.0081215392 0.0031899629 -235.56707 0 787100 -235.56707 -235.56707 0.00016668874 0.0014748517 0.0022169773 -0.0031917628 -235.56707 0 787200 -235.56707 -235.56707 -1.3607636e-06 -3.9651231e-06 2.6024378e-06 -2.7196053e-06 -235.56707 0 787300 -235.56707 -235.56707 -2.3897638e-07 -5.9423681e-07 -2.7032932e-08 -9.5659403e-08 -235.56707 0 787400 -235.56707 -235.56707 3.8605837e-09 -5.3497317e-09 5.3050873e-08 -3.611939e-08 -235.56707 0 787453 -235.56707 -235.56707 -1.2906636e-09 -2.5273011e-09 -2.256076e-10 -1.1190823e-09 -235.56707 0 Loop time of 21.2444 on 1 procs for 1061 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.566138211 -235.567067508 -235.567067508 Force two-norm initial, final = 0.486588 6.77943e-12 Force max component initial, final = 0.400142 5.50647e-12 Final line search alpha, max atom move = 1 5.50647e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.949 | 18.949 | 18.949 | 0.0 | 89.20 Neigh | 0.71042 | 0.71042 | 0.71042 | 0.0 | 3.34 Comm | 0.45224 | 0.45224 | 0.45224 | 0.0 | 2.13 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.00 Modify | 0.0028319 | 0.0028319 | 0.0028319 | 0.0 | 0.01 Other | | 1.129 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 787453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787453 -235.6218 -235.6218 -56.776055 129.75986 -74.725929 -225.36209 -235.6218 0 787500 -235.62312 -235.62312 2.0235808 -2.7616828 9.182133 -0.34970799 -235.62312 0 787600 -235.6232 -235.6232 -0.4279818 -0.33094864 -0.49671794 -0.45627881 -235.6232 0 787700 -235.62321 -235.62321 -0.56080258 -0.20402813 -0.48378043 -0.99459919 -235.62321 0 787800 -235.62321 -235.62321 -0.1916032 -0.19540272 -0.29714898 -0.08225788 -235.62321 0 787900 -235.62321 -235.62321 -0.10172431 -0.097261302 -0.10656029 -0.10135133 -235.62321 0 787985 -235.62321 -235.62321 -0.0025007834 -0.0018670275 -0.0048945552 -0.00074076742 -235.62321 0 Loop time of 10.9981 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.621800611 -235.623207064 -235.623207064 Force two-norm initial, final = 0.600932 1.55769e-05 Force max component initial, final = 0.49109 1.06653e-05 Final line search alpha, max atom move = 1 1.06653e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4483 | 9.4483 | 9.4483 | 0.0 | 85.91 Neigh | 0.66012 | 0.66012 | 0.66012 | 0.0 | 6.00 Comm | 0.29621 | 0.29621 | 0.29621 | 0.0 | 2.69 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.16 Other | | 0.5755 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 787985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787985 -235.68423 -235.68423 -62.483593 151.12324 -89.715068 -248.85895 -235.68423 0 788000 -235.68572 -235.68572 -26.045546 16.07899 -58.592005 -35.623623 -235.68572 0 788100 -235.68598 -235.68598 -2.9442106 -5.2145739 -0.51258869 -3.1054692 -235.68598 0 788200 -235.68599 -235.68599 0.62931864 -0.71000741 1.3609571 1.2370062 -235.68599 0 788300 -235.68599 -235.68599 -0.022450217 0.037925104 0.12108086 -0.22635661 -235.68599 0 788400 -235.68599 -235.68599 -0.083315792 -0.2378124 0.18845284 -0.20058782 -235.68599 0 788500 -235.68599 -235.68599 0.034666643 0.090291039 -0.0069004676 0.020609359 -235.68599 0 788600 -235.68599 -235.68599 -0.0091439725 -0.073528651 0.0091579667 0.036938767 -235.68599 0 788700 -235.68599 -235.68599 0.0035701918 0.013919374 0.0039009917 -0.0071097906 -235.68599 0 788800 -235.68599 -235.68599 -0.0027150156 -0.009777088 -5.3590317e-06 0.0016374001 -235.68599 0 788828 -235.68599 -235.68599 0.0066279331 0.0097567783 0.0042095919 0.0059174292 -235.68599 0 Loop time of 17.0482 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.684225856 -235.685989333 -235.685989333 Force two-norm initial, final = 0.676228 2.98842e-05 Force max component initial, final = 0.542206 2.12489e-05 Final line search alpha, max atom move = 1 2.12489e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.909 | 14.909 | 14.909 | 0.0 | 87.45 Neigh | 0.74938 | 0.74938 | 0.74938 | 0.0 | 4.40 Comm | 0.45546 | 0.45546 | 0.45546 | 0.0 | 2.67 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.018493 | 0.018493 | 0.018493 | 0.0 | 0.11 Other | | 0.915 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 113 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 : 788828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788828 -235.74829 -235.74829 -62.004305 166.53513 -101.75911 -250.78893 -235.74829 0 788900 -235.75009 -235.75009 -2.1647343 -1.2716806 -4.1119378 -1.1105847 -235.75009 0 789000 -235.75013 -235.75013 -0.4893219 -0.56809603 -0.72505486 -0.17481482 -235.75013 0 789100 -235.75013 -235.75013 0.2250543 0.16971184 -0.088732404 0.59418347 -235.75013 0 789200 -235.75013 -235.75013 0.067392013 0.10600132 0.047451739 0.048722975 -235.75013 0 789300 -235.75013 -235.75013 -0.011961208 -0.0012990788 0.010843651 -0.045428196 -235.75013 0 789356 -235.75013 -235.75013 0.0053184878 -0.00018864925 0.0029933439 0.013150769 -235.75013 0 Loop time of 10.7188 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748288615 -235.750133157 -235.750133157 Force two-norm initial, final = 0.704626 5.41616e-05 Force max component initial, final = 0.546316 2.86504e-05 Final line search alpha, max atom move = 1 2.86504e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5041 | 9.5041 | 9.5041 | 0.0 | 88.67 Neigh | 0.39365 | 0.39365 | 0.39365 | 0.0 | 3.67 Comm | 0.22711 | 0.22711 | 0.22711 | 0.0 | 2.12 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.01 Other | | 0.5921 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789356 -235.80733 -235.80733 -57.507334 169.25773 -111.19687 -230.58287 -235.80733 0 789400 -235.80884 -235.80884 -0.34001727 -0.04042643 -1.6731449 0.69351951 -235.80884 0 789500 -235.80891 -235.80891 -1.9992338 -0.69439411 -2.5121207 -2.7911867 -235.80891 0 789600 -235.80891 -235.80891 0.090855711 2.9744499 -0.48480422 -2.2170785 -235.80891 0 789700 -235.80891 -235.80891 0.10342224 0.52605837 -0.040764186 -0.17502746 -235.80891 0 789800 -235.80891 -235.80891 0.041336379 0.073417401 0.016924343 0.033667393 -235.80891 0 789842 -235.80891 -235.80891 -0.008214519 -0.0020397838 -0.028341367 0.0057375939 -235.80891 0 Loop time of 9.91388 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.807327021 -235.808914199 -235.808914199 Force two-norm initial, final = 0.679237 6.40291e-05 Force max component initial, final = 0.502208 6.17301e-05 Final line search alpha, max atom move = 1 6.17301e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7851 | 8.7851 | 8.7851 | 0.0 | 88.61 Neigh | 0.46884 | 0.46884 | 0.46884 | 0.0 | 4.73 Comm | 0.15898 | 0.15898 | 0.15898 | 0.0 | 1.60 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.4994 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789842 -235.8535 -235.8535 -44.371953 161.37229 -115.66619 -178.82196 -235.8535 0 789900 -235.85447 -235.85447 -4.2888067 -3.4910944 -4.3811652 -4.9941606 -235.85447 0 790000 -235.85451 -235.85451 0.087987805 -0.1005009 0.03169926 0.33276506 -235.85451 0 790100 -235.85451 -235.85451 0.030268962 0.071113694 0.043343779 -0.023650588 -235.85451 0 790200 -235.85451 -235.85451 0.037320202 0.05570769 0.028436392 0.027816523 -235.85451 0 790300 -235.85451 -235.85451 0.031597129 0.041446365 0.013450079 0.039894943 -235.85451 0 790400 -235.85451 -235.85451 0.0033199174 -0.012705744 0.0083918417 0.014273654 -235.85451 0 790500 -235.85451 -235.85451 -0.010493274 -0.012315096 -0.030665892 0.011501166 -235.85451 0 790600 -235.85451 -235.85451 0.0017518231 0.0088609867 -0.0085214877 0.0049159702 -235.85451 0 790700 -235.85451 -235.85451 2.3815417e-05 -6.1092024e-05 -0.00040777409 0.00054031237 -235.85451 0 790800 -235.85451 -235.85451 -1.9124834e-06 3.9228825e-07 -1.7634522e-06 -4.3662863e-06 -235.85451 0 790900 -235.85451 -235.85451 -2.7865954e-10 -3.741942e-08 -4.0817404e-08 7.7400845e-08 -235.85451 0 791000 -235.85451 -235.85451 -3.2482696e-09 -3.7747879e-09 -9.8013462e-10 -4.9898862e-09 -235.85451 0 791075 -235.85451 -235.85451 2.3481424e-09 1.5266037e-09 9.8812678e-09 -4.3634444e-09 -235.85451 0 Loop time of 24.3819 on 1 procs for 1233 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.853504142 -235.854511407 -235.854511407 Force two-norm initial, final = 0.589537 2.47251e-11 Force max component initial, final = 0.389414 2.15202e-11 Final line search alpha, max atom move = 1 2.15202e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.033 | 22.033 | 22.033 | 0.0 | 90.37 Neigh | 0.54085 | 0.54085 | 0.54085 | 0.0 | 2.22 Comm | 0.47706 | 0.47706 | 0.47706 | 0.0 | 1.96 Output | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.00 Modify | 0.019505 | 0.019505 | 0.019505 | 0.0 | 0.08 Other | | 1.311 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 791075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791075 -235.87866 -235.87866 -23.867991 140.3321 -113.89518 -98.040892 -235.87866 0 791100 -235.87899 -235.87899 1.150144 -2.7924864 2.5867111 3.6562073 -235.87899 0 791200 -235.87902 -235.87902 -0.77798562 -0.14705377 -2.191894 0.0049909424 -235.87902 0 791300 -235.87902 -235.87902 -0.0058983668 0.57095139 0.78437873 -1.3730252 -235.87902 0 791400 -235.87902 -235.87902 0.20089504 -1.0020396 0.68700959 0.91771512 -235.87902 0 791500 -235.87902 -235.87902 -0.1930977 0.091694548 -0.18595609 -0.48503156 -235.87902 0 791600 -235.87902 -235.87902 -0.050156985 -0.16343477 -0.059507723 0.072471542 -235.87902 0 791700 -235.87902 -235.87902 0.094259779 0.098065401 0.11413672 0.070577211 -235.87902 0 791800 -235.87902 -235.87902 0.17056599 0.19757127 0.036051934 0.27807478 -235.87902 0 791900 -235.87902 -235.87902 0.022801864 0.030491681 0.015708273 0.022205639 -235.87902 0 792000 -235.87902 -235.87902 0.0032802194 0.0054774141 0.0024499873 0.0019132568 -235.87902 0 792100 -235.87902 -235.87902 1.1367268e-05 2.8663843e-05 -5.8317231e-06 1.1269684e-05 -235.87902 0 792200 -235.87902 -235.87902 6.8958678e-08 2.7515261e-07 -1.6684975e-07 9.8573167e-08 -235.87902 0 792300 -235.87902 -235.87902 1.5901312e-08 2.1873479e-08 -6.2459528e-10 2.6455053e-08 -235.87902 0 792351 -235.87902 -235.87902 -3.0990337e-09 -4.5278678e-09 -9.0753262e-10 -3.8617008e-09 -235.87902 0 Loop time of 25.094 on 1 procs for 1276 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.878661451 -235.879024634 -235.879024634 Force two-norm initial, final = 0.450885 1.3839e-11 Force max component initial, final = 0.30556 9.85581e-12 Final line search alpha, max atom move = 1 9.85581e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.924 | 22.924 | 22.924 | 0.0 | 91.35 Neigh | 0.27824 | 0.27824 | 0.27824 | 0.0 | 1.11 Comm | 0.51495 | 0.51495 | 0.51495 | 0.0 | 2.05 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.00 Modify | 0.019905 | 0.019905 | 0.019905 | 0.0 | 0.08 Other | | 1.356 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 792351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792351 -235.87596 -235.87596 3.469913 106.58755 -106.32515 10.147341 -235.87596 0 792400 -235.87603 -235.87603 -0.064342441 0.057811896 -0.34736354 0.096524324 -235.87603 0 792500 -235.87603 -235.87603 0.14802115 0.13270625 0.028025879 0.28333133 -235.87603 0 792600 -235.87603 -235.87603 0.089737176 0.19064563 -0.023070648 0.10163655 -235.87603 0 792700 -235.87603 -235.87603 -0.058605632 -0.043888188 -0.30644075 0.17451204 -235.87603 0 792800 -235.87603 -235.87603 -0.019819075 -0.12107751 -0.082097575 0.14371786 -235.87603 0 792900 -235.87603 -235.87603 -0.0022701255 -0.017325663 0.051587618 -0.041072331 -235.87603 0 793000 -235.87603 -235.87603 0.02586848 0.029861417 0.0097449329 0.037999091 -235.87603 0 793100 -235.87603 -235.87603 -0.0022284339 0.075648665 -0.04327272 -0.039061247 -235.87603 0 793200 -235.87603 -235.87603 0.0037263398 0.0049179527 0.0048434747 0.0014175921 -235.87603 0 793270 -235.87603 -235.87603 0.0002949846 0.000612541 7.2760999e-05 0.00019965181 -235.87603 0 Loop time of 17.8733 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.875955406 -235.876033245 -235.876033245 Force two-norm initial, final = 0.329061 1.62948e-06 Force max component initial, final = 0.232071 1.33343e-06 Final line search alpha, max atom move = 1 1.33343e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.473 | 16.473 | 16.473 | 0.0 | 92.17 Neigh | 0.048661 | 0.048661 | 0.048661 | 0.0 | 0.27 Comm | 0.27187 | 0.27187 | 0.27187 | 0.0 | 1.52 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0025177 | 0.0025177 | 0.0025177 | 0.0 | 0.01 Other | | 1.077 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793270 -235.8418 -235.8418 35.037692 64.009843 -92.913697 134.01693 -235.8418 0 793300 -235.8423 -235.8423 -0.2675086 -2.5089828 1.9052602 -0.1988032 -235.8423 0 793400 -235.84235 -235.84235 -0.16208225 -0.18925917 -0.32254977 0.02556221 -235.84235 0 793500 -235.84235 -235.84235 -0.35975027 -0.020050242 -0.14505364 -0.91414692 -235.84235 0 793600 -235.84235 -235.84235 -0.062896766 0.014035038 -0.070060314 -0.13266502 -235.84235 0 793700 -235.84235 -235.84235 -0.023043144 0.0046916605 -0.016489493 -0.057331599 -235.84235 0 793800 -235.84235 -235.84235 -0.00066765025 -0.028450584 -0.0037706033 0.030218236 -235.84235 0 793900 -235.84235 -235.84235 0.0061327405 0.010218101 0.0080991382 8.0982218e-05 -235.84235 0 794000 -235.84235 -235.84235 0.0032114484 -0.00019018963 0.0061785091 0.0036460258 -235.84235 0 794100 -235.84235 -235.84235 -2.2998854e-06 9.9293801e-06 -4.7486276e-05 3.065724e-05 -235.84235 0 794200 -235.84235 -235.84235 3.5277588e-08 2.2825135e-08 2.5583575e-08 5.7424053e-08 -235.84235 0 794237 -235.84235 -235.84235 -7.0444313e-09 -1.8841878e-08 1.5610828e-08 -1.7902244e-08 -235.84235 0 Loop time of 19.124 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.841799811 -235.84234931 -235.84234931 Force two-norm initial, final = 0.388431 6.60825e-11 Force max component initial, final = 0.291794 4.10244e-11 Final line search alpha, max atom move = 1 4.10244e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.166 | 17.166 | 17.166 | 0.0 | 89.76 Neigh | 0.48902 | 0.48902 | 0.48902 | 0.0 | 2.56 Comm | 0.46428 | 0.46428 | 0.46428 | 0.0 | 2.43 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.01 Other | | 1.002 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 794237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794237 -235.77719 -235.77719 65.636604 15.504143 -76.543645 257.94931 -235.77719 0 794300 -235.77893 -235.77893 2.8140208 1.2739972 -11.206676 18.374741 -235.77893 0 794400 -235.77901 -235.77901 0.69019266 -3.196186 0.71813079 4.5486332 -235.77901 0 794500 -235.77902 -235.77902 1.0706397 1.4338926 1.1138601 0.66416626 -235.77902 0 794600 -235.77902 -235.77902 -0.19079065 -0.29171422 -0.26371823 -0.016939498 -235.77902 0 794700 -235.77902 -235.77902 0.04790655 -0.1046017 0.033902697 0.21441865 -235.77902 0 794800 -235.77902 -235.77902 3.3530342e-05 0.0040148682 -0.0015400212 -0.002374256 -235.77902 0 794900 -235.77902 -235.77902 0.0001597119 -0.00081406513 0.00088348155 0.00040971929 -235.77902 0 795000 -235.77902 -235.77902 1.6664808e-05 4.9546307e-05 -7.8310642e-06 8.279181e-06 -235.77902 0 795100 -235.77902 -235.77902 -2.1221022e-10 1.9472942e-09 -1.8609181e-09 -7.2300671e-10 -235.77902 0 795195 -235.77902 -235.77902 -1.0511044e-09 -1.3753708e-10 -1.5697282e-09 -1.446048e-09 -235.77902 0 Loop time of 19.9199 on 1 procs for 958 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.777189262 -235.779019675 -235.779019675 Force two-norm initial, final = 0.602713 7.05762e-12 Force max component initial, final = 0.56168 3.41893e-12 Final line search alpha, max atom move = 1 3.41893e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.041 | 17.041 | 17.041 | 0.0 | 85.55 Neigh | 1.2908 | 1.2908 | 1.2908 | 0.0 | 6.48 Comm | 0.38717 | 0.38717 | 0.38717 | 0.0 | 1.94 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0027421 | 0.0027421 | 0.0027421 | 0.0 | 0.01 Other | | 1.198 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795195 -235.68751 -235.68751 91.657138 -32.969652 -58.341164 366.28223 -235.68751 0 795200 -235.68984 -235.68984 -76.796099 -87.474665 -67.525555 -75.388078 -235.68984 0 795300 -235.69102 -235.69102 0.49688781 1.2234639 1.6504894 -1.3832899 -235.69102 0 795400 -235.69105 -235.69105 -0.22430616 -0.31158663 -0.26148964 -0.099842208 -235.69105 0 795500 -235.69105 -235.69105 0.022232573 -0.0096996859 0.17250552 -0.096108117 -235.69105 0 795600 -235.69105 -235.69105 -0.023349997 -0.04540761 0.0023738219 -0.027016203 -235.69105 0 795700 -235.69105 -235.69105 0.0011773195 0.0028528869 0.0018209337 -0.0011418619 -235.69105 0 795800 -235.69105 -235.69105 -0.00078403813 -0.00080294916 -0.0010841056 -0.00046505961 -235.69105 0 795900 -235.69105 -235.69105 1.0373499e-07 -2.6853239e-07 3.6368176e-07 2.1605561e-07 -235.69105 0 796000 -235.69105 -235.69105 2.2743938e-08 6.4545161e-08 -8.0974541e-09 1.1784107e-08 -235.69105 0 796100 -235.69105 -235.69105 3.6230873e-09 6.4461326e-09 3.248316e-10 4.0982977e-09 -235.69105 0 796126 -235.69105 -235.69105 -2.4969456e-09 -2.8574705e-09 -2.2519259e-09 -2.3814404e-09 -235.69105 0 Loop time of 18.6637 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.687507427 -235.691053694 -235.691053694 Force two-norm initial, final = 0.833615 1.13635e-11 Force max component initial, final = 0.797703 6.22529e-12 Final line search alpha, max atom move = 1 6.22529e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.733 | 16.733 | 16.733 | 0.0 | 89.65 Neigh | 0.60967 | 0.60967 | 0.60967 | 0.0 | 3.27 Comm | 0.37952 | 0.37952 | 0.37952 | 0.0 | 2.03 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.018964 | 0.018964 | 0.018964 | 0.0 | 0.10 Other | | 0.9223 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 796126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796126 -235.58083 -235.58083 110.82092 -73.983583 -41.19311 447.63946 -235.58083 0 796200 -235.58583 -235.58583 7.0870897 21.59003 7.3982779 -7.7270392 -235.58583 0 796300 -235.58595 -235.58595 -0.068418996 0.86814025 0.30068399 -1.3740812 -235.58595 0 796400 -235.58595 -235.58595 -0.0048378951 0.85292309 -0.68856759 -0.17886919 -235.58595 0 796500 -235.58595 -235.58595 -0.30087055 -0.26865604 -0.60376319 -0.030192407 -235.58595 0 796600 -235.58595 -235.58595 -0.059638434 -0.068791811 -0.1843285 0.074205013 -235.58595 0 796700 -235.58595 -235.58595 -0.0034303866 0.013368043 0.024000882 -0.047660085 -235.58595 0 796800 -235.58595 -235.58595 0.0098726741 0.0046454578 0.0048525462 0.020120018 -235.58595 0 796900 -235.58595 -235.58595 0.015182201 0.031006325 0.01295408 0.0015861992 -235.58595 0 796986 -235.58595 -235.58595 4.2107892e-05 -8.0516209e-07 6.0208056e-05 6.6920784e-05 -235.58595 0 Loop time of 17.5256 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.580827807 -235.585949617 -235.585949617 Force two-norm initial, final = 1.01955 5.60271e-07 Force max component initial, final = 0.975112 1.45751e-07 Final line search alpha, max atom move = 1 1.45751e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.421 | 15.421 | 15.421 | 0.0 | 87.99 Neigh | 0.7974 | 0.7974 | 0.7974 | 0.0 | 4.55 Comm | 0.43814 | 0.43814 | 0.43814 | 0.0 | 2.50 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 0.01 Other | | 0.8663 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 126 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 : 796986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796986 -235.46585 -235.46585 121.78852 -104.43865 -26.519161 496.32336 -235.46585 0 797000 -235.47076 -235.47076 -132.79741 -48.957926 -118.22447 -231.20982 -235.47076 0 797100 -235.47193 -235.47193 -6.8901789 -7.9960481 -7.3576653 -5.3168232 -235.47193 0 797200 -235.47195 -235.47195 -0.74760911 -2.9220653 0.53730495 0.14193301 -235.47195 0 797300 -235.47195 -235.47195 -0.020123372 -0.10818855 0.037574731 0.010243707 -235.47195 0 797400 -235.47195 -235.47195 0.0086758197 0.033894979 -0.024159626 0.016292106 -235.47195 0 797500 -235.47195 -235.47195 -0.00024183906 -0.00031375288 -0.00016460196 -0.00024716235 -235.47195 0 797600 -235.47195 -235.47195 -2.0040954e-06 1.1100092e-05 -2.3782532e-05 6.6701535e-06 -235.47195 0 797697 -235.47195 -235.47195 -1.0141644e-05 -1.0600732e-05 -9.9001053e-06 -9.9240943e-06 -235.47195 0 Loop time of 14.453 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.465850781 -235.47194755 -235.47194755 Force two-norm initial, final = 1.13596 3.98655e-08 Force max component initial, final = 1.08148 2.31113e-08 Final line search alpha, max atom move = 1 2.31113e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.597 | 12.597 | 12.597 | 0.0 | 87.16 Neigh | 0.71986 | 0.71986 | 0.71986 | 0.0 | 4.98 Comm | 0.30592 | 0.30592 | 0.30592 | 0.0 | 2.12 Output | 0.01665 | 0.01665 | 0.01665 | 0.0 | 0.12 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 0.8122 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 797697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797697 -235.3503 -235.3503 125.20977 -122.19735 -14.681717 512.50838 -235.3503 0 797700 -235.35153 -235.35153 58.277918 54.497271 -361.28355 481.62003 -235.35153 0 797800 -235.35657 -235.35657 0.5255375 0.22932244 2.2969154 -0.94962536 -235.35657 0 797900 -235.35661 -235.35661 -0.59259235 -0.73665607 -0.3798161 -0.66130488 -235.35661 0 798000 -235.35661 -235.35661 -0.33694721 -0.58097978 0.045230542 -0.47509239 -235.35661 0 798100 -235.35661 -235.35661 0.36111353 0.52857452 0.15443176 0.40033432 -235.35661 0 798200 -235.35661 -235.35661 -0.025140055 -0.012586051 -0.14871383 0.085879717 -235.35661 0 798300 -235.35661 -235.35661 -0.0055917076 -0.070678922 -0.0072560329 0.061159832 -235.35661 0 798400 -235.35661 -235.35661 -0.091689169 -0.054032152 -0.1761951 -0.044840259 -235.35661 0 798500 -235.35661 -235.35661 0.00035915702 0.00035373638 -0.00025974604 0.00098348072 -235.35661 0 798600 -235.35661 -235.35661 5.9151878e-08 4.3453694e-07 -1.1560921e-07 -1.414721e-07 -235.35661 0 798610 -235.35661 -235.35661 1.4903827e-06 8.5005517e-07 3.0377267e-06 5.8336614e-07 -235.35661 0 Loop time of 18.5273 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350296286 -235.356614894 -235.356614894 Force two-norm initial, final = 1.17826 1.19879e-08 Force max component initial, final = 1.11711 6.62315e-09 Final line search alpha, max atom move = 1 6.62315e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.274 | 16.274 | 16.274 | 0.0 | 87.84 Neigh | 0.84412 | 0.84412 | 0.84412 | 0.0 | 4.56 Comm | 0.45019 | 0.45019 | 0.45019 | 0.0 | 2.43 Output | 0.016822 | 0.016822 | 0.016822 | 0.0 | 0.09 Modify | 0.018912 | 0.018912 | 0.018912 | 0.0 | 0.10 Other | | 0.9232 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 120 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 : 798610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798610 -235.32234 -235.32234 35.507694 2.2281307 -42.368545 146.6635 -235.32234 0 798700 -235.32287 -235.32287 -2.6471268 -1.6632613 -3.4450523 -2.833067 -235.32287 0 798800 -235.32288 -235.32288 0.097240218 0.22627718 0.038094186 0.027349291 -235.32288 0 798900 -235.32288 -235.32288 0.079839267 0.060750378 -0.14519734 0.32396476 -235.32288 0 799000 -235.32288 -235.32288 -0.00051228068 0.0023335589 -0.0036053911 -0.00026500988 -235.32288 0 799100 -235.32288 -235.32288 -4.3015401e-05 7.7646083e-06 -9.6443803e-05 -4.0367007e-05 -235.32288 0 799200 -235.32288 -235.32288 -2.483296e-06 1.3203103e-05 -7.5263813e-06 -1.312661e-05 -235.32288 0 799300 -235.32288 -235.32288 1.3848105e-09 1.5662663e-09 -2.4012661e-09 4.9894313e-09 -235.32288 0 799341 -235.32288 -235.32288 6.0674769e-10 -1.3115232e-09 1.9862509e-09 1.1455154e-09 -235.32288 0 Loop time of 14.601 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322344907 -235.322876571 -235.322876571 Force two-norm initial, final = 0.341075 9.17359e-12 Force max component initial, final = 0.319793 4.33157e-12 Final line search alpha, max atom move = 1 4.33157e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 89.35 Neigh | 0.43678 | 0.43678 | 0.43678 | 0.0 | 2.99 Comm | 0.38108 | 0.38108 | 0.38108 | 0.0 | 2.61 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.01 Other | | 0.734 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 799341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799341 -235.20331 -235.20331 124.84586 -126.68798 -14.123884 515.34944 -235.20331 0 799400 -235.20934 -235.20934 -11.473186 -9.7954237 -20.292098 -4.3320362 -235.20934 0 799500 -235.2095 -235.2095 0.0056271055 0.0040585686 -0.0029946682 0.015817416 -235.2095 0 799600 -235.20951 -235.20951 0.085756563 -0.2532048 0.46201057 0.04846391 -235.20951 0 799700 -235.20951 -235.20951 8.8805636e-05 -0.019904533 -0.010509885 0.030680835 -235.20951 0 799800 -235.20951 -235.20951 0.022407647 -0.092329829 0.051899873 0.1076529 -235.20951 0 799900 -235.20951 -235.20951 -0.039715902 -0.021632234 -0.039970735 -0.057544737 -235.20951 0 800000 -235.20951 -235.20951 0.028795014 -0.0084788139 0.043863041 0.051000815 -235.20951 0 800100 -235.20951 -235.20951 -0.00061659575 -0.001286665 -0.00042131232 -0.00014180998 -235.20951 0 800200 -235.20951 -235.20951 -0.00015287695 -0.00012801836 -0.00011272295 -0.00021788953 -235.20951 0 800300 -235.20951 -235.20951 -1.0621291e-05 -3.7753949e-05 9.0601565e-06 -3.1700804e-06 -235.20951 0 800400 -235.20951 -235.20951 2.3554549e-08 1.5672479e-07 1.4803039e-07 -2.3409153e-07 -235.20951 0 800500 -235.20951 -235.20951 5.029796e-08 -1.1129739e-07 1.1979787e-07 1.423934e-07 -235.20951 0 800600 -235.20951 -235.20951 7.0986211e-09 7.4084494e-09 7.7136367e-09 6.1737772e-09 -235.20951 0 800624 -235.20951 -235.20951 3.7864171e-09 2.4047656e-09 5.1533528e-09 3.8011329e-09 -235.20951 0 Loop time of 25.5353 on 1 procs for 1283 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203309067 -235.209506715 -235.209506715 Force two-norm initial, final = 1.18637 1.65135e-11 Force max component initial, final = 1.12381 1.12411e-11 Final line search alpha, max atom move = 1 1.12411e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.982 | 22.982 | 22.982 | 0.0 | 90.00 Neigh | 0.64477 | 0.64477 | 0.64477 | 0.0 | 2.53 Comm | 0.50465 | 0.50465 | 0.50465 | 0.0 | 1.98 Output | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.00 Modify | 0.019775 | 0.019775 | 0.019775 | 0.0 | 0.08 Other | | 1.384 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 102 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 : 800624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800624 -235.10137 -235.10137 114.62274 -123.1759 -7.2747609 474.31887 -235.10137 0 800700 -235.1065 -235.1065 3.4915083 13.236787 27.436625 -30.198887 -235.1065 0 800800 -235.10655 -235.10655 0.69337093 -0.23275721 2.0481864 0.26468357 -235.10655 0 800900 -235.10655 -235.10655 -0.037129202 -0.11663087 0.38534037 -0.38009711 -235.10655 0 801000 -235.10655 -235.10655 0.0066988933 -0.0053701037 0.0063417463 0.019125037 -235.10655 0 801100 -235.10655 -235.10655 0.0029516344 -0.0031704529 -0.0066245089 0.018649865 -235.10655 0 801200 -235.10655 -235.10655 0.022820959 0.015472982 0.015443941 0.037545953 -235.10655 0 801300 -235.10655 -235.10655 -0.0073451051 -0.0065279428 -0.010644924 -0.0048624481 -235.10655 0 801400 -235.10655 -235.10655 7.5707342e-05 7.1143242e-05 8.9972903e-05 6.600588e-05 -235.10655 0 801500 -235.10655 -235.10655 6.8926924e-09 5.2144811e-07 -4.2617623e-07 -7.4593804e-08 -235.10655 0 801600 -235.10655 -235.10655 3.9845314e-09 9.6754011e-10 4.4936631e-09 6.4923908e-09 -235.10655 0 801624 -235.10655 -235.10655 1.8900883e-09 4.3545242e-09 3.4495942e-09 -2.1338534e-09 -235.10655 0 Loop time of 20.2228 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.101374665 -235.106550365 -235.106550365 Force two-norm initial, final = 1.09494 1.7254e-11 Force max component initial, final = 1.03471 9.50422e-12 Final line search alpha, max atom move = 1 9.50422e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 88.53 Neigh | 0.78666 | 0.78666 | 0.78666 | 0.0 | 3.89 Comm | 0.41567 | 0.41567 | 0.41567 | 0.0 | 2.06 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.019026 | 0.019026 | 0.019026 | 0.0 | 0.09 Other | | 1.097 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 117 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 : 801624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801624 -235.01296 -235.01296 100.44194 -113.10204 -3.0369672 417.46483 -235.01296 0 801700 -235.01687 -235.01687 -1.7560939 -3.8975807 -3.3145925 1.9438914 -235.01687 0 801800 -235.01692 -235.01692 -1.6926272 -0.46405578 -0.54001816 -4.0738077 -235.01692 0 801900 -235.01692 -235.01692 0.21237935 0.60747251 -0.030767282 0.060432811 -235.01692 0 802000 -235.01692 -235.01692 0.22882329 0.32503609 0.28159459 0.07983919 -235.01692 0 802100 -235.01692 -235.01692 0.21557757 0.42447927 -0.0023723159 0.22462577 -235.01692 0 802200 -235.01692 -235.01692 0.078554981 0.1303228 0.1797203 -0.074378157 -235.01692 0 802300 -235.01692 -235.01692 0.050298449 0.14795743 0.12602813 -0.12309021 -235.01692 0 802400 -235.01692 -235.01692 0.00028196078 0.00012843972 -0.0020876008 0.0028050434 -235.01692 0 802420 -235.01692 -235.01692 -0.00019317138 0.0012624904 -0.0011121728 -0.00072983171 -235.01692 0 Loop time of 16.3673 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.012956538 -235.016919323 -235.016919323 Force two-norm initial, final = 0.966049 5.59805e-06 Force max component initial, final = 0.911005 2.7563e-06 Final line search alpha, max atom move = 1 2.7563e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.068 | 14.068 | 14.068 | 0.0 | 85.95 Neigh | 0.88892 | 0.88892 | 0.88892 | 0.0 | 5.43 Comm | 0.4216 | 0.4216 | 0.4216 | 0.0 | 2.58 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.01 Other | | 0.9864 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802420 -234.93971 -234.93971 83.965949 -97.643405 -0.58743442 350.12869 -234.93971 0 802500 -234.94244 -234.94244 -3.3139373 4.3144198 -1.6787868 -12.577445 -234.94244 0 802600 -234.94247 -234.94247 0.13944772 0.25780248 0.38163248 -0.22109179 -234.94247 0 802700 -234.94247 -234.94247 0.24967451 0.15247672 -0.17033544 0.76688223 -234.94247 0 802800 -234.94247 -234.94247 -0.17367535 -0.041090992 -0.069944311 -0.40999074 -234.94247 0 802900 -234.94247 -234.94247 -0.21419508 -0.23466123 -0.21697237 -0.19095164 -234.94247 0 803000 -234.94247 -234.94247 -0.11909425 -0.053397562 -0.10815709 -0.19572809 -234.94247 0 803100 -234.94247 -234.94247 -0.047072582 0.0034090139 -0.027615161 -0.1170116 -234.94247 0 803200 -234.94247 -234.94247 0.00037264679 0.00092642548 0.00028709587 -9.5580983e-05 -234.94247 0 803300 -234.94247 -234.94247 -2.1909808e-07 -1.0484592e-06 -1.0341879e-06 1.4253529e-06 -234.94247 0 803400 -234.94247 -234.94247 2.1892446e-08 4.0011547e-10 4.5350017e-08 1.9927205e-08 -234.94247 0 803428 -234.94247 -234.94247 -3.5635162e-09 -4.9205834e-09 -8.8974331e-10 -4.880222e-09 -234.94247 0 Loop time of 20.0986 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.939709159 -234.942468495 -234.942468495 Force two-norm initial, final = 0.811643 1.92391e-11 Force max component initial, final = 0.764299 1.07453e-11 Final line search alpha, max atom move = 1 1.07453e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.988 | 17.988 | 17.988 | 0.0 | 89.50 Neigh | 0.53087 | 0.53087 | 0.53087 | 0.0 | 2.64 Comm | 0.48626 | 0.48626 | 0.48626 | 0.0 | 2.42 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.0027599 | 0.0027599 | 0.0027599 | 0.0 | 0.01 Other | | 1.09 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 803428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803428 -234.88267 -234.88267 65.420747 -78.178635 0.58739506 273.85348 -234.88267 0 803500 -234.88431 -234.88431 -1.5966454 3.4326414 -2.7032677 -5.5193099 -234.88431 0 803600 -234.88435 -234.88435 -2.2296632 -3.7586124 0.97079108 -3.9011683 -234.88435 0 803700 -234.88436 -234.88436 0.61905301 -0.43227925 -2.0733786 4.3628169 -234.88436 0 803800 -234.88436 -234.88436 0.051948252 -0.13710581 -0.02363993 0.31659049 -234.88436 0 803900 -234.88436 -234.88436 -0.013427936 0.0074690309 -0.012352635 -0.035400203 -234.88436 0 804000 -234.88436 -234.88436 -0.005926466 -0.0081988512 0.017988296 -0.027568843 -234.88436 0 804058 -234.88436 -234.88436 -0.0016227469 0.0047740489 0.003202909 -0.012845199 -234.88436 0 Loop time of 13.3126 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 = -234.882669954 -234.884361924 -234.884361924 Force two-norm initial, final = 0.635922 4.54052e-05 Force max component initial, final = 0.597956 2.80463e-05 Final line search alpha, max atom move = 1 2.80463e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.148 | 11.148 | 11.148 | 0.0 | 83.74 Neigh | 1.1124 | 1.1124 | 1.1124 | 0.0 | 8.36 Comm | 0.34592 | 0.34592 | 0.34592 | 0.0 | 2.60 Output | 0.01663 | 0.01663 | 0.01663 | 0.0 | 0.12 Modify | 0.038411 | 0.038411 | 0.038411 | 0.0 | 0.29 Other | | 0.651 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 150 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 : 804058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804058 -234.84241 -234.84241 46.018037 -56.362794 0.88170586 193.5352 -234.84241 0 804100 -234.84321 -234.84321 -7.8877503 -11.243266 -6.3418705 -6.0781142 -234.84321 0 804200 -234.84326 -234.84326 -0.3885908 -0.65216581 -0.43635022 -0.077256357 -234.84326 0 804300 -234.84326 -234.84326 0.79050432 0.86099722 1.1818325 0.32868326 -234.84326 0 804400 -234.84326 -234.84326 0.021475209 -0.033774069 -0.0016002123 0.099799908 -234.84326 0 804500 -234.84326 -234.84326 -0.010226407 -0.00023169637 -0.037173154 0.006725628 -234.84326 0 804600 -234.84326 -234.84326 -1.7951028e-05 7.022601e-05 5.4821249e-05 -0.00017890034 -234.84326 0 804700 -234.84326 -234.84326 -4.2569559e-05 -5.3373669e-05 -3.8255844e-05 -3.6079165e-05 -234.84326 0 804800 -234.84326 -234.84326 1.3042626e-08 8.3012112e-08 3.4527227e-08 -7.8411462e-08 -234.84326 0 804900 -234.84326 -234.84326 4.6510178e-08 4.5666058e-08 2.845872e-08 6.5405758e-08 -234.84326 0 804912 -234.84326 -234.84326 3.3345792e-09 3.6607613e-09 2.8520046e-09 3.4909719e-09 -234.84326 0 Loop time of 17.0384 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.842410463 -234.843264121 -234.843264121 Force two-norm initial, final = 0.450155 2.05378e-11 Force max component initial, final = 0.422671 7.99659e-12 Final line search alpha, max atom move = 1 7.99659e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.178 | 15.178 | 15.178 | 0.0 | 89.08 Neigh | 0.54564 | 0.54564 | 0.54564 | 0.0 | 3.20 Comm | 0.36747 | 0.36747 | 0.36747 | 0.0 | 2.16 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0022271 | 0.0022271 | 0.0022271 | 0.0 | 0.01 Other | | 0.9446 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804912 -234.81924 -234.81924 26.135334 -32.952435 0.57864483 110.77979 -234.81924 0 805000 -234.81952 -234.81952 -2.1281694 -2.5577747 -1.4387466 -2.3879868 -234.81952 0 805100 -234.81953 -234.81953 0.18772582 0.40584985 0.56824437 -0.41091675 -234.81953 0 805200 -234.81953 -234.81953 0.039756864 -0.14367301 -0.20012135 0.46306495 -234.81953 0 805300 -234.81953 -234.81953 -0.00072072425 -0.0048568038 -0.0036026832 0.0062973142 -234.81953 0 805400 -234.81953 -234.81953 -0.0015777781 -0.0015280052 -0.0020939901 -0.0011113391 -234.81953 0 805500 -234.81953 -234.81953 -3.8500145e-06 -4.6033977e-06 -4.47408e-06 -2.4725658e-06 -234.81953 0 805600 -234.81953 -234.81953 -7.9257547e-08 -1.4042886e-07 -1.1454736e-07 1.7203586e-08 -234.81953 0 805605 -234.81953 -234.81953 1.6436496e-08 1.6045865e-08 1.0303664e-08 2.2959959e-08 -234.81953 0 Loop time of 13.6019 on 1 procs for 693 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.819235596 -234.819527168 -234.819527168 Force two-norm initial, final = 0.258311 9.46527e-11 Force max component initial, final = 0.241974 5.01502e-11 Final line search alpha, max atom move = 1 5.01502e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.323 | 12.323 | 12.323 | 0.0 | 90.60 Neigh | 0.24687 | 0.24687 | 0.24687 | 0.0 | 1.81 Comm | 0.2728 | 0.2728 | 0.2728 | 0.0 | 2.01 Output | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.12 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.01 Other | | 0.7408 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805605 -234.81329 -234.81329 6.7990031 -8.8349576 0.62844922 28.603518 -234.81329 0 805700 -234.81332 -234.81332 -0.54114311 -0.056234217 -0.61462454 -0.95257056 -234.81332 0 805800 -234.81332 -234.81332 -0.73912665 -0.69327249 -0.93598085 -0.58812661 -234.81332 0 805900 -234.81333 -234.81333 -0.49708132 -0.20639444 -0.26892607 -1.0159235 -234.81333 0 806000 -234.81333 -234.81333 0.056127278 0.17082428 -0.090684359 0.088241917 -234.81333 0 806100 -234.81333 -234.81333 0.005335439 0.013661192 -0.0006319626 0.0029770873 -234.81333 0 806200 -234.81333 -234.81333 0.0012610467 0.0035861504 -0.0001680486 0.00036503832 -234.81333 0 806300 -234.81333 -234.81333 0.00031173573 0.00091407656 8.502801e-05 -6.3897396e-05 -234.81333 0 806400 -234.81333 -234.81333 1.2254538e-08 5.4122679e-09 1.8561544e-08 1.2789803e-08 -234.81333 0 806402 -234.81333 -234.81333 1.6818347e-08 1.8066701e-08 -1.3306147e-07 1.6544981e-07 -234.81333 0 Loop time of 15.4797 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.813294673 -234.813325778 -234.813325778 Force two-norm initial, final = 0.0677819 4.67016e-10 Force max component initial, final = 0.0624834 3.61419e-10 Final line search alpha, max atom move = 1 3.61419e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.2 | 14.2 | 14.2 | 0.0 | 91.73 Neigh | 0.095018 | 0.095018 | 0.095018 | 0.0 | 0.61 Comm | 0.2908 | 0.2908 | 0.2908 | 0.0 | 1.88 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.002099 | 0.002099 | 0.002099 | 0.0 | 0.01 Other | | 0.8915 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806402 -234.82465 -234.82465 -12.70375 15.133744 -0.19130449 -53.053689 -234.82465 0 806500 -234.82473 -234.82473 0.050977104 0.27685678 0.12796653 -0.251892 -234.82473 0 806600 -234.82473 -234.82473 -0.29274555 -0.38307083 -0.36481612 -0.13034971 -234.82473 0 806700 -234.82473 -234.82473 -0.15221259 -0.083253222 -0.25543339 -0.11795115 -234.82473 0 806800 -234.82473 -234.82473 -0.33388353 -0.49983793 -0.17700958 -0.32480306 -234.82473 0 806900 -234.82473 -234.82473 -0.090394231 -0.079398491 -0.16894008 -0.02284412 -234.82473 0 807000 -234.82473 -234.82473 -0.028007772 -0.012604171 -0.012579064 -0.05884008 -234.82473 0 807100 -234.82473 -234.82473 -0.024387162 -0.02286334 -0.071515164 0.021217019 -234.82473 0 807200 -234.82473 -234.82473 0.0001051528 0.00014157828 0.00011844393 5.5436175e-05 -234.82473 0 807300 -234.82473 -234.82473 2.0867748e-05 -4.5146554e-05 7.8220037e-05 2.952976e-05 -234.82473 0 807390 -234.82473 -234.82473 6.3416041e-09 2.3914257e-07 -1.9701061e-07 -2.3107152e-08 -234.82473 0 Loop time of 19.4497 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.824651792 -234.824727727 -234.824727727 Force two-norm initial, final = 0.123621 7.95836e-10 Force max component initial, final = 0.115897 5.22381e-10 Final line search alpha, max atom move = 1 5.22381e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.662 | 17.662 | 17.662 | 0.0 | 90.81 Neigh | 0.24798 | 0.24798 | 0.24798 | 0.0 | 1.27 Comm | 0.31606 | 0.31606 | 0.31606 | 0.0 | 1.63 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.019941 | 0.019941 | 0.019941 | 0.0 | 0.10 Other | | 1.203 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 807390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807390 -234.85322 -234.85322 -31.218421 39.103756 -0.672615 -132.0864 -234.85322 0 807400 -234.85355 -234.85355 57.16912 53.869643 65.749888 51.887828 -234.85355 0 807500 -234.85363 -234.85363 -1.8045907 -2.2065611 -0.61408952 -2.5931216 -234.85363 0 807600 -234.85363 -234.85363 -0.46682962 -0.32637909 -0.6708609 -0.40324886 -234.85363 0 807700 -234.85363 -234.85363 -0.43453452 -0.42485488 -0.269717 -0.60903167 -234.85363 0 807800 -234.85364 -234.85364 -0.27904164 -0.26269681 -0.23067484 -0.34375327 -234.85364 0 807900 -234.85364 -234.85364 -0.065345502 -0.076005487 -0.11988036 -0.00015065441 -234.85364 0 808000 -234.85364 -234.85364 -0.13375246 -0.10470125 -0.18510141 -0.11145472 -234.85364 0 808100 -234.85364 -234.85364 -0.27907473 -0.24371853 -0.22498317 -0.36852249 -234.85364 0 808200 -234.85364 -234.85364 0.00076562737 0.0019968328 -0.00081630852 0.0011163578 -234.85364 0 808300 -234.85364 -234.85364 1.0654125e-06 -1.6762151e-05 1.2153034e-05 7.8053546e-06 -234.85364 0 808400 -234.85364 -234.85364 4.3052384e-09 6.2042535e-08 1.6200526e-08 -6.5327345e-08 -234.85364 0 808500 -234.85364 -234.85364 2.8840327e-09 4.9499761e-09 6.5413382e-09 -2.8392162e-09 -234.85364 0 808600 -234.85364 -234.85364 -2.5701753e-10 1.9954608e-09 -7.8177811e-09 5.0512677e-09 -234.85364 0 808610 -234.85364 -234.85364 1.3818094e-09 6.6256813e-09 1.4573434e-09 -3.9375966e-09 -234.85364 0 Loop time of 24.0071 on 1 procs for 1220 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.853216567 -234.853635788 -234.853635788 Force two-norm initial, final = 0.307721 1.95995e-11 Force max component initial, final = 0.288533 1.44712e-11 Final line search alpha, max atom move = 1 1.44712e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.583 | 21.583 | 21.583 | 0.0 | 89.90 Neigh | 0.38471 | 0.38471 | 0.38471 | 0.0 | 1.60 Comm | 0.62989 | 0.62989 | 0.62989 | 0.0 | 2.62 Output | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.00 Modify | 0.052011 | 0.052011 | 0.052011 | 0.0 | 0.22 Other | | 1.357 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 808610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808610 -234.89878 -234.89878 -50.26727 59.439067 -0.96493243 -209.27595 -234.89878 0 808700 -234.89981 -234.89981 -3.1159531 -0.52861038 -12.681882 3.862633 -234.89981 0 808800 -234.89982 -234.89982 -0.13475115 -0.64522938 0.55592116 -0.31494524 -234.89982 0 808900 -234.89982 -234.89982 0.091406042 0.13719277 0.16165278 -0.024627419 -234.89982 0 809000 -234.89982 -234.89982 0.015915578 -0.022085197 0.21013472 -0.14030279 -234.89982 0 809100 -234.89982 -234.89982 0.029140989 0.051224303 -0.017425253 0.053623918 -234.89982 0 809200 -234.89982 -234.89982 0.013757352 0.012068772 0.020824072 0.008379213 -234.89982 0 809300 -234.89982 -234.89982 0.00029194793 -0.00051495926 -0.00059833636 0.0019891394 -234.89982 0 809378 -234.89982 -234.89982 0.00015638994 0.00014649048 0.00017404284 0.00014863651 -234.89982 0 Loop time of 15.6209 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.898777768 -234.899823493 -234.899823493 Force two-norm initial, final = 0.485804 6.35183e-07 Force max component initial, final = 0.457099 3.80093e-07 Final line search alpha, max atom move = 1 3.80093e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.64 | 13.64 | 13.64 | 0.0 | 87.32 Neigh | 0.64062 | 0.64062 | 0.64062 | 0.0 | 4.10 Comm | 0.37568 | 0.37568 | 0.37568 | 0.0 | 2.40 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0022588 | 0.0022588 | 0.0022588 | 0.0 | 0.01 Other | | 0.9624 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809378 -234.96096 -234.96096 -67.462386 79.100482 -0.28820708 -281.19943 -234.96096 0 809400 -234.96267 -234.96267 -7.530451 -8.7341276 -13.60718 -0.25004551 -234.96267 0 809500 -234.96286 -234.96286 -2.9414073 0.37540572 1.6972612 -10.896889 -234.96286 0 809600 -234.96287 -234.96287 -0.87041859 -0.93718821 -0.37767601 -1.2963915 -234.96287 0 809700 -234.96287 -234.96287 -0.71010511 -0.32583841 -0.58413353 -1.2203434 -234.96287 0 809800 -234.96287 -234.96287 -0.34400722 -0.19856733 -0.5047156 -0.32873873 -234.96287 0 809900 -234.96287 -234.96287 -0.011938488 0.025744481 0.031162778 -0.092722724 -234.96287 0 810000 -234.96287 -234.96287 0.031586327 0.025149627 0.077836897 -0.0082275436 -234.96287 0 810100 -234.96287 -234.96287 0.0015583965 0.00075050286 -0.012244734 0.016169421 -234.96287 0 810200 -234.96287 -234.96287 2.0154364e-06 1.1057153e-06 3.1267001e-06 1.8138937e-06 -234.96287 0 810300 -234.96287 -234.96287 -1.3841765e-08 -1.070685e-08 -1.2979403e-08 -1.7839043e-08 -234.96287 0 810400 -234.96287 -234.96287 -6.5188188e-10 -2.3490251e-09 3.8241481e-09 -3.4307687e-09 -234.96287 0 810469 -234.96287 -234.96287 3.264792e-09 4.7066483e-09 4.581128e-09 5.0659989e-10 -234.96287 0 Loop time of 22.004 on 1 procs for 1091 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.96096078 -234.962869372 -234.962869372 Force two-norm initial, final = 0.652256 1.44717e-11 Force max component initial, final = 0.614089 1.02752e-11 Final line search alpha, max atom move = 1 1.02752e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.502 | 19.502 | 19.502 | 0.0 | 88.63 Neigh | 0.75834 | 0.75834 | 0.75834 | 0.0 | 3.45 Comm | 0.47496 | 0.47496 | 0.47496 | 0.0 | 2.16 Output | 0.016852 | 0.016852 | 0.016852 | 0.0 | 0.08 Modify | 0.0033627 | 0.0033627 | 0.0033627 | 0.0 | 0.02 Other | | 1.248 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 810469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810469 -235.03902 -235.03902 -83.370545 95.60892 1.2313744 -346.95193 -235.03902 0 810500 -235.04175 -235.04175 -10.887753 -26.72833 -18.895688 12.96076 -235.04175 0 810600 -235.04195 -235.04195 1.6810478 -0.33332947 9.9291533 -4.5526804 -235.04195 0 810700 -235.04197 -235.04197 2.1673601 5.237347 8.1894623 -6.9247291 -235.04197 0 810800 -235.04197 -235.04197 0.27236787 0.47239311 -0.056141837 0.40085232 -235.04197 0 810900 -235.04197 -235.04197 -0.070299812 -0.030435193 0.11001926 -0.2904835 -235.04197 0 811000 -235.04197 -235.04197 -0.35018644 -0.42361575 -0.051899323 -0.57504425 -235.04197 0 811100 -235.04197 -235.04197 -0.016005671 -0.035486286 -0.055181934 0.042651208 -235.04197 0 811200 -235.04197 -235.04197 0.0074835522 0.090795724 -0.089336903 0.020991835 -235.04197 0 811300 -235.04197 -235.04197 -0.00017092003 0.0039953525 -0.0039182744 -0.0005898382 -235.04197 0 811400 -235.04197 -235.04197 -1.5575979e-05 -8.018666e-05 9.6804096e-06 2.3778314e-05 -235.04197 0 811500 -235.04197 -235.04197 -2.9178423e-07 1.8267699e-07 -8.8118447e-07 -1.7684521e-07 -235.04197 0 811522 -235.04197 -235.04197 6.8021959e-08 3.3971419e-08 9.3534424e-09 1.6074102e-07 -235.04197 0 Loop time of 21.4714 on 1 procs for 1053 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.03901613 -235.041970892 -235.041970892 Force two-norm initial, final = 0.803621 3.97349e-10 Force max component initial, final = 0.757508 3.50971e-10 Final line search alpha, max atom move = 1 3.50971e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.871 | 18.871 | 18.871 | 0.0 | 87.89 Neigh | 0.95967 | 0.95967 | 0.95967 | 0.0 | 4.47 Comm | 0.57251 | 0.57251 | 0.57251 | 0.0 | 2.67 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.00 Modify | 0.0030336 | 0.0030336 | 0.0030336 | 0.0 | 0.01 Other | | 1.065 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811522 -235.13169 -235.13169 -97.660025 107.29975 3.1186627 -403.39849 -235.13169 0 811600 -235.1357 -235.1357 2.3015837 3.848909 0.93200152 2.1238406 -235.1357 0 811700 -235.13577 -235.13577 -0.52870467 -0.11882993 -0.52973516 -0.93754893 -235.13577 0 811800 -235.13577 -235.13577 0.05735593 0.15941549 0.047854963 -0.035202666 -235.13577 0 811900 -235.13577 -235.13577 0.1192701 0.38203665 -0.1542489 0.13002255 -235.13577 0 812000 -235.13577 -235.13577 0.00105047 -0.0020797843 -0.00030702332 0.0055382176 -235.13577 0 812100 -235.13577 -235.13577 -6.4086442e-05 0.00063041679 -6.8310772e-06 -0.00081584504 -235.13577 0 812200 -235.13577 -235.13577 -0.00016573486 -0.00021565383 0.00024178947 -0.00052334023 -235.13577 0 812300 -235.13577 -235.13577 1.7537359e-08 1.8769259e-08 1.93383e-08 1.4504518e-08 -235.13577 0 812328 -235.13577 -235.13577 4.5912682e-08 1.2364318e-07 2.2652936e-08 -8.5580726e-09 -235.13577 0 Loop time of 16.4998 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.131688715 -235.135774931 -235.135774931 Force two-norm initial, final = 0.932307 2.85605e-10 Force max component initial, final = 0.880504 2.69749e-10 Final line search alpha, max atom move = 1 2.69749e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.438 | 14.438 | 14.438 | 0.0 | 87.50 Neigh | 0.85155 | 0.85155 | 0.85155 | 0.0 | 5.16 Comm | 0.35546 | 0.35546 | 0.35546 | 0.0 | 2.15 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.11 Other | | 0.8362 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 812328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812328 -235.237 -235.237 -107.93561 114.32237 8.0271212 -446.15632 -235.237 0 812400 -235.24208 -235.24208 -22.162447 -27.89773 -33.451019 -5.1385938 -235.24208 0 812500 -235.24214 -235.24214 0.75101018 -0.91316334 2.6957165 0.47047739 -235.24214 0 812600 -235.24215 -235.24215 0.39613768 -0.33458937 1.0965992 0.42640324 -235.24215 0 812700 -235.24215 -235.24215 0.044024737 0.041544462 -0.14124573 0.23177548 -235.24215 0 812800 -235.24215 -235.24215 0.089790545 0.1633857 -0.0010013299 0.10698727 -235.24215 0 812900 -235.24215 -235.24215 -0.010217881 0.0036189934 -0.043579344 0.0093067078 -235.24215 0 813000 -235.24215 -235.24215 -0.020868873 -0.025719709 -0.036759695 -0.00012721451 -235.24215 0 813100 -235.24215 -235.24215 -1.1664637e-05 -8.1650375e-05 -4.7896199e-05 9.4552662e-05 -235.24215 0 813200 -235.24215 -235.24215 -4.5872254e-07 -1.0729576e-06 -1.2459576e-07 -1.7861425e-07 -235.24215 0 813248 -235.24215 -235.24215 -1.1378233e-08 1.4731367e-08 -6.5758621e-08 1.6892553e-08 -235.24215 0 Loop time of 18.7071 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236995505 -235.242148155 -235.242148155 Force two-norm initial, final = 1.02919 3.38087e-10 Force max component initial, final = 0.973518 1.43447e-10 Final line search alpha, max atom move = 1 1.43447e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 87.91 Neigh | 0.82235 | 0.82235 | 0.82235 | 0.0 | 4.40 Comm | 0.47752 | 0.47752 | 0.47752 | 0.0 | 2.55 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.002708 | 0.002708 | 0.002708 | 0.0 | 0.01 Other | | 0.959 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 103 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 : 813248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813248 -235.35182 -235.35182 -116.36482 113.59457 15.086151 -477.77518 -235.35182 0 813300 -235.35753 -235.35753 -43.839017 -25.492571 -16.955792 -89.068687 -235.35753 0 813400 -235.35781 -235.35781 7.4576527 -0.58110431 7.3161299 15.637932 -235.35781 0 813500 -235.35782 -235.35782 -0.12067441 0.079635117 -0.36184948 -0.079808874 -235.35782 0 813600 -235.35782 -235.35782 -0.026840697 -0.014296773 -0.071486778 0.0052614583 -235.35782 0 813700 -235.35782 -235.35782 -0.012206767 -0.27690537 -0.11293786 0.35322292 -235.35782 0 813800 -235.35782 -235.35782 -0.11157739 -0.094084973 -0.12200947 -0.11863773 -235.35782 0 813900 -235.35782 -235.35782 -0.019324902 -0.0528909 -0.010292005 0.0052082001 -235.35782 0 814000 -235.35782 -235.35782 -0.0016708054 -0.0024524903 -0.0081147029 0.0055547771 -235.35782 0 814100 -235.35782 -235.35782 -0.00089006039 -0.00084513989 -0.0037003973 0.001875356 -235.35782 0 814200 -235.35782 -235.35782 -2.8783929e-05 -6.3616612e-05 -3.8291806e-05 1.5556631e-05 -235.35782 0 814300 -235.35782 -235.35782 -2.659739e-07 -7.1555606e-07 3.134516e-07 -3.9581724e-07 -235.35782 0 814400 -235.35782 -235.35782 -1.6477634e-08 -1.0516185e-09 -1.5536732e-08 -3.2844553e-08 -235.35782 0 814470 -235.35782 -235.35782 -3.2980209e-09 1.7563349e-09 -6.2745494e-09 -5.3758481e-09 -235.35782 0 Loop time of 24.4673 on 1 procs for 1222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351816937 -235.357816753 -235.357816753 Force two-norm initial, final = 1.09786 2.00425e-11 Force max component initial, final = 1.04214 1.36823e-11 Final line search alpha, max atom move = 1 1.36823e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 89.32 Neigh | 0.73614 | 0.73614 | 0.73614 | 0.0 | 3.01 Comm | 0.47976 | 0.47976 | 0.47976 | 0.0 | 1.96 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.0031757 | 0.0031757 | 0.0031757 | 0.0 | 0.01 Other | | 1.394 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 814470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814470 -235.47169 -235.47169 -118.44997 104.97948 24.730408 -485.0598 -235.47169 0 814500 -235.47754 -235.47754 -7.2343343 -9.3416012 -9.2460947 -3.1153071 -235.47754 0 814600 -235.47804 -235.47804 -2.6899127 4.7870569 -4.6359536 -8.2208413 -235.47804 0 814700 -235.47807 -235.47807 0.22994895 1.9593802 -0.62289251 -0.64664083 -235.47807 0 814800 -235.47807 -235.47807 -0.017453146 0.23186915 -0.26171514 -0.022513448 -235.47807 0 814900 -235.47807 -235.47807 0.2143522 0.089322341 0.50515454 0.048579734 -235.47807 0 815000 -235.47807 -235.47807 0.0011803761 0.0016217171 0.0041583576 -0.0022389465 -235.47807 0 815100 -235.47807 -235.47807 -0.0045758228 -0.0031454685 -0.006672971 -0.0039090288 -235.47807 0 815200 -235.47807 -235.47807 -0.00011438608 -0.00055640221 0.00020465757 8.5864089e-06 -235.47807 0 815300 -235.47807 -235.47807 4.0726631e-07 1.9527491e-06 -1.0492124e-06 3.1826221e-07 -235.47807 0 815400 -235.47807 -235.47807 9.4698407e-09 -7.2663239e-08 2.3444216e-08 7.7628545e-08 -235.47807 0 815500 -235.47807 -235.47807 5.1416924e-10 -6.4421271e-10 2.9437712e-09 -7.5705079e-10 -235.47807 0 815512 -235.47807 -235.47807 -9.6132083e-10 -7.213407e-10 -8.4959387e-10 -1.3130279e-09 -235.47807 0 Loop time of 21.1983 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471690216 -235.478069708 -235.478069708 Force two-norm initial, final = 1.11095 4.00414e-12 Force max component initial, final = 1.05765 2.86343e-12 Final line search alpha, max atom move = 1 2.86343e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.467 | 18.467 | 18.467 | 0.0 | 87.12 Neigh | 0.97366 | 0.97366 | 0.97366 | 0.0 | 4.59 Comm | 0.48885 | 0.48885 | 0.48885 | 0.0 | 2.31 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.00 Modify | 0.0026703 | 0.0026703 | 0.0026703 | 0.0 | 0.01 Other | | 1.266 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 137 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 : 815512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815512 -235.59055 -235.59055 -115.69743 86.173961 37.335741 -470.60199 -235.59055 0 815600 -235.5965 -235.5965 8.810119 11.695376 -5.6611407 20.396122 -235.5965 0 815700 -235.59667 -235.59667 -8.7255027 -7.0542989 -9.1242155 -9.9979936 -235.59667 0 815800 -235.59668 -235.59668 0.0010855018 -3.4142845 1.7919179 1.625623 -235.59668 0 815900 -235.59669 -235.59669 -0.090104687 -0.41472067 0.04405879 0.10034782 -235.59669 0 816000 -235.59669 -235.59669 0.082904556 0.10334921 0.069178019 0.076186443 -235.59669 0 816100 -235.59669 -235.59669 0.067024066 0.023462519 0.080573515 0.097036162 -235.59669 0 816200 -235.59669 -235.59669 0.040499496 0.07109789 0.10117571 -0.050775115 -235.59669 0 816300 -235.59669 -235.59669 -0.031604057 -0.056891321 -0.0093505249 -0.028570325 -235.59669 0 816400 -235.59669 -235.59669 0.0052143213 0.0045807691 0.0011955769 0.0098666178 -235.59669 0 816423 -235.59669 -235.59669 -2.402656e-05 -0.0014441095 -0.0013796202 0.00275165 -235.59669 0 Loop time of 18.9391 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.59054598 -235.596685701 -235.596685701 Force two-norm initial, final = 1.07331 8.754e-06 Force max component initial, final = 1.02575 5.99869e-06 Final line search alpha, max atom move = 1 5.99869e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.47 | 16.47 | 16.47 | 0.0 | 86.96 Neigh | 1.1581 | 1.1581 | 1.1581 | 0.0 | 6.11 Comm | 0.43823 | 0.43823 | 0.43823 | 0.0 | 2.31 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0025401 | 0.0025401 | 0.0025401 | 0.0 | 0.01 Other | | 0.8704 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 165 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 : 816423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816423 -235.70082 -235.70082 -106.35494 56.055124 52.607586 -427.72753 -235.70082 0 816500 -235.70589 -235.70589 2.4375101 -20.507579 4.5899275 23.230181 -235.70589 0 816600 -235.706 -235.706 -5.4042718 -4.9717985 -9.5432555 -1.6977613 -235.706 0 816700 -235.706 -235.706 0.13790574 0.060084539 -0.01397329 0.36760596 -235.706 0 816800 -235.706 -235.706 0.038395848 -0.16098882 0.17816346 0.098012908 -235.706 0 816900 -235.706 -235.706 -0.0026992052 -0.0090851571 -0.0015322262 0.0025197676 -235.706 0 Loop time of 10.2412 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.700820774 -235.706002643 -235.706002643 Force two-norm initial, final = 0.972428 3.32164e-05 Force max component initial, final = 0.93198 1.97865e-05 Final line search alpha, max atom move = 1 1.97865e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4773 | 8.4773 | 8.4773 | 0.0 | 82.78 Neigh | 0.86108 | 0.86108 | 0.86108 | 0.0 | 8.41 Comm | 0.33987 | 0.33987 | 0.33987 | 0.0 | 3.32 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.17 Other | | 0.545 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 816900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816900 -235.79412 -235.79412 -88.877933 16.878691 71.297138 -354.80963 -235.79412 0 817000 -235.79772 -235.79772 12.992398 18.947037 21.817593 -1.7874351 -235.79772 0 817100 -235.79776 -235.79776 0.91607026 -1.1454487 2.2593661 1.6342934 -235.79776 0 817200 -235.79776 -235.79776 0.06607633 -0.211807 0.43413973 -0.024103739 -235.79776 0 817300 -235.79776 -235.79776 0.40631708 0.0036723675 0.9728552 0.24242369 -235.79776 0 817400 -235.79776 -235.79776 -0.0085522392 -0.036462302 -0.0098640672 0.020669652 -235.79776 0 817500 -235.79776 -235.79776 -0.02494442 -0.0028344291 -0.0011835128 -0.070815319 -235.79776 0 817600 -235.79776 -235.79776 -0.0032504582 -0.0077326592 -0.0029896309 0.00097091549 -235.79776 0 817700 -235.79776 -235.79776 -6.392686e-05 0.00020372428 -0.0025102217 0.0021147169 -235.79776 0 817800 -235.79776 -235.79776 -0.00052365227 -0.0009103941 -0.00040598113 -0.00025458158 -235.79776 0 817900 -235.79776 -235.79776 -2.2786849e-05 -1.8628542e-05 0.00021104374 -0.00026077574 -235.79776 0 818000 -235.79776 -235.79776 1.8271822e-05 1.8346379e-05 1.8758995e-05 1.7710093e-05 -235.79776 0 818085 -235.79776 -235.79776 5.7055276e-09 2.1711743e-08 -8.8523919e-09 4.2572315e-09 -235.79776 0 Loop time of 24.133 on 1 procs for 1185 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.794122609 -235.79776159 -235.79776159 Force two-norm initial, final = 0.810811 6.63882e-11 Force max component initial, final = 0.772866 4.72777e-11 Final line search alpha, max atom move = 1 4.72777e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.318 | 21.318 | 21.318 | 0.0 | 88.34 Neigh | 1.0798 | 1.0798 | 1.0798 | 0.0 | 4.47 Comm | 0.53441 | 0.53441 | 0.53441 | 0.0 | 2.21 Output | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.00 Modify | 0.023604 | 0.023604 | 0.023604 | 0.0 | 0.10 Other | | 1.177 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 148 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 : 818085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818085 -235.86258 -235.86258 -65.289711 -30.055258 91.154903 -256.96878 -235.86258 0 818100 -235.86417 -235.86417 -2.1000975 64.525957 -93.092853 22.266603 -235.86417 0 818200 -235.86451 -235.86451 -0.17567586 -0.15184461 -1.5360365 1.1608535 -235.86451 0 818300 -235.86452 -235.86452 -0.14385575 -0.1969945 0.28332018 -0.51789294 -235.86452 0 818400 -235.86452 -235.86452 -0.60053878 -0.73553775 -0.28246551 -0.78361307 -235.86452 0 818500 -235.86452 -235.86452 0.10711759 0.13040638 0.065123446 0.12582296 -235.86452 0 818600 -235.86452 -235.86452 0.068781959 0.26479742 -0.16058019 0.10212865 -235.86452 0 818700 -235.86452 -235.86452 0.047162838 0.01725433 0.067682609 0.056551576 -235.86452 0 818800 -235.86452 -235.86452 -0.019282026 -0.030549439 -0.012841682 -0.014454956 -235.86452 0 818900 -235.86452 -235.86452 6.5407129e-05 -0.035061399 0.010275669 0.024981951 -235.86452 0 819000 -235.86452 -235.86452 -0.012805648 0.0064435488 -0.021200777 -0.023659715 -235.86452 0 819100 -235.86452 -235.86452 0.00087427009 0.0017557765 -0.0064853813 0.0073524151 -235.86452 0 819193 -235.86452 -235.86452 -0.00026187172 -0.00072047824 -0.00034198146 0.00027684455 -235.86452 0 Loop time of 22.2868 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.86257509 -235.864522435 -235.864522435 Force two-norm initial, final = 0.612755 5.53915e-06 Force max component initial, final = 0.559609 1.56875e-06 Final line search alpha, max atom move = 1 1.56875e-06 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.213 | 20.213 | 20.213 | 0.0 | 90.70 Neigh | 0.57409 | 0.57409 | 0.57409 | 0.0 | 2.58 Comm | 0.38844 | 0.38844 | 0.38844 | 0.0 | 1.74 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.00 Modify | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 0.01 Other | | 1.107 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6910 ave 6910 max 6910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 88 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 : 819193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819193 -235.90084 -235.90084 -36.822818 -78.218772 109.47172 -141.7214 -235.90084 0 819200 -235.90127 -235.90127 0.50984115 9.7755224 0.59871315 -8.8447121 -235.90127 0 819300 -235.90147 -235.90147 7.6430529 2.9820683 15.372499 4.5745918 -235.90147 0 819400 -235.90148 -235.90148 0.24259806 0.11026138 0.2591195 0.35841329 -235.90148 0 819500 -235.90148 -235.90148 0.038139089 0.1099658 -0.023493581 0.027945048 -235.90148 0 819600 -235.90148 -235.90148 0.018160537 0.030462506 -0.023183122 0.047202228 -235.90148 0 819700 -235.90148 -235.90148 -0.10762374 -0.07283023 -0.19698579 -0.053055187 -235.90148 0 819800 -235.90148 -235.90148 -0.0094001592 -0.0010062898 -0.040135331 0.012941143 -235.90148 0 819870 -235.90148 -235.90148 -0.0074357211 -0.0081605317 0.016386223 -0.030532855 -235.90148 0 Loop time of 13.8665 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.900838773 -235.901481467 -235.901481467 Force two-norm initial, final = 0.432448 8.17513e-05 Force max component initial, final = 0.308579 6.64858e-05 Final line search alpha, max atom move = 1 6.64858e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.131 | 12.131 | 12.131 | 0.0 | 87.48 Neigh | 0.65334 | 0.65334 | 0.65334 | 0.0 | 4.71 Comm | 0.4162 | 0.4162 | 0.4162 | 0.0 | 3.00 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0019159 | 0.0019159 | 0.0019159 | 0.0 | 0.01 Other | | 0.6641 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 819870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819870 -235.90773 -235.90773 -6.6920769 -122.24835 124.70823 -22.536113 -235.90773 0 819900 -235.90783 -235.90783 -3.531088 -1.2629274 -4.7813119 -4.5490247 -235.90783 0 820000 -235.90783 -235.90783 -0.71967114 -1.4174332 0.49277009 -1.2343504 -235.90783 0 820100 -235.90783 -235.90783 0.0014967453 -0.26144489 0.11305651 0.15287862 -235.90783 0 820200 -235.90783 -235.90783 -0.10675732 -0.17018256 0.050948643 -0.20103806 -235.90783 0 820300 -235.90783 -235.90783 0.00043278863 0.0012982836 0.0010365643 -0.001036482 -235.90783 0 820400 -235.90783 -235.90783 0.00031339415 0.0016617745 -6.6180812e-05 -0.0006554113 -235.90783 0 820500 -235.90783 -235.90783 -3.2572284e-08 5.8101833e-06 -1.1280713e-06 -4.7798289e-06 -235.90783 0 820519 -235.90783 -235.90783 -4.961315e-06 -8.9142145e-06 6.5398126e-08 -6.0351286e-06 -235.90783 0 Loop time of 12.6797 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.907729066 -235.907832718 -235.907832718 Force two-norm initial, final = 0.383947 2.36511e-08 Force max component initial, final = 0.27151 1.94115e-08 Final line search alpha, max atom move = 1 1.94115e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.457 | 11.457 | 11.457 | 0.0 | 90.36 Neigh | 0.13017 | 0.13017 | 0.13017 | 0.0 | 1.03 Comm | 0.28293 | 0.28293 | 0.28293 | 0.0 | 2.23 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.01 Other | | 0.8074 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 820519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820519 -235.88663 -235.88663 20.678762 -156.71645 133.99162 84.761115 -235.88663 0 820600 -235.88693 -235.88693 -1.4969598 -1.8303442 -0.2941121 -2.3664231 -235.88693 0 820700 -235.88693 -235.88693 0.019124952 -0.20394684 0.088428172 0.17289353 -235.88693 0 820800 -235.88693 -235.88693 0.19741071 0.45627495 0.083144494 0.052812693 -235.88693 0 820900 -235.88693 -235.88693 -0.10005017 -0.16695223 -0.057405133 -0.075793151 -235.88693 0 821000 -235.88693 -235.88693 -0.106058 -0.10182324 -0.081539791 -0.13481096 -235.88693 0 821100 -235.88693 -235.88693 -0.030827459 -0.021626746 -0.033600186 -0.037255445 -235.88693 0 821200 -235.88693 -235.88693 -0.017066594 0.0026161664 -0.0070858334 -0.046730116 -235.88693 0 821300 -235.88693 -235.88693 -0.012922532 -0.014388765 0.035803937 -0.060182768 -235.88693 0 821400 -235.88693 -235.88693 -0.01791644 -0.068136155 0.015517687 -0.0011308506 -235.88693 0 821500 -235.88693 -235.88693 0.02766297 0.010481514 0.029817883 0.042689513 -235.88693 0 821600 -235.88693 -235.88693 -0.0013613261 -0.0020628185 0.016601629 -0.018622789 -235.88693 0 821700 -235.88693 -235.88693 -5.6245932e-06 -1.1287608e-05 1.0355753e-06 -6.6217472e-06 -235.88693 0 821800 -235.88693 -235.88693 -8.4808222e-09 -1.2431201e-08 -5.7100606e-09 -7.3012054e-09 -235.88693 0 821872 -235.88693 -235.88693 -7.9948116e-11 -3.2735045e-10 5.560034e-11 3.1905757e-11 -235.88693 0 Loop time of 26.8474 on 1 procs for 1353 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.886625434 -235.886933283 -235.886933283 Force two-norm initial, final = 0.487658 2.97357e-12 Force max component initial, final = 0.341192 8.02067e-13 Final line search alpha, max atom move = 1 8.02067e-13 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.512 | 24.512 | 24.512 | 0.0 | 91.30 Neigh | 0.29934 | 0.29934 | 0.29934 | 0.0 | 1.11 Comm | 0.50765 | 0.50765 | 0.50765 | 0.0 | 1.89 Output | 0.016983 | 0.016983 | 0.016983 | 0.0 | 0.06 Modify | 0.003864 | 0.003864 | 0.003864 | 0.0 | 0.01 Other | | 1.507 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 821872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821872 -235.84441 -235.84441 41.734175 -177.72829 135.75663 167.17419 -235.84441 0 821900 -235.8452 -235.8452 2.7884466 29.213647 13.900203 -34.748511 -235.8452 0 822000 -235.84529 -235.84529 3.2555131 7.5691687 0.73369115 1.4636794 -235.84529 0 822100 -235.8453 -235.8453 0.29124125 0.16757805 0.29099117 0.41515452 -235.8453 0 822200 -235.8453 -235.8453 0.31601076 0.87612004 0.21903525 -0.147123 -235.8453 0 822300 -235.8453 -235.8453 0.060716216 -0.027209453 -0.010670181 0.22002828 -235.8453 0 822317 -235.8453 -235.8453 0.037895996 0.040427522 0.054579794 0.018680673 -235.8453 0 Loop time of 9.41749 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.844409626 -235.845296031 -235.845296031 Force two-norm initial, final = 0.614545 0.000170347 Force max component initial, final = 0.386957 0.000118817 Final line search alpha, max atom move = 1 0.000118817 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0732 | 8.0732 | 8.0732 | 0.0 | 85.73 Neigh | 0.64082 | 0.64082 | 0.64082 | 0.0 | 6.80 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 1.38 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.01 Other | | 0.5715 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 822317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822317 -235.78941 -235.78941 56.191596 -183.93894 130.38939 222.12434 -235.78941 0 822400 -235.79082 -235.79082 -7.2869068 -10.482661 -8.9244449 -2.4536142 -235.79082 0 822500 -235.79084 -235.79084 -0.045455511 -1.4241631 0.67813122 0.60966538 -235.79084 0 822600 -235.79084 -235.79084 -0.17546823 0.31138038 -0.26106039 -0.57672467 -235.79084 0 822700 -235.79084 -235.79084 -0.14654819 -0.25222294 -0.47139766 0.28397602 -235.79084 0 822800 -235.79084 -235.79084 -0.23209029 0.024279197 -0.21587498 -0.50467508 -235.79084 0 822900 -235.79084 -235.79084 0.013249343 -0.0047266553 -0.0017751052 0.046249788 -235.79084 0 823000 -235.79084 -235.79084 0.045369782 0.046631162 0.041837128 0.047641057 -235.79084 0 823100 -235.79084 -235.79084 -0.0013571697 0.0010577277 0.00051464617 -0.005643883 -235.79084 0 823120 -235.79084 -235.79084 -0.011754909 -0.0084658652 -0.017532981 -0.0092658824 -235.79084 0 Loop time of 16.2555 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.789408657 -235.790840235 -235.790840235 Force two-norm initial, final = 0.699089 4.78028e-05 Force max component initial, final = 0.483667 3.81745e-05 Final line search alpha, max atom move = 1 3.81745e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 88.07 Neigh | 0.69776 | 0.69776 | 0.69776 | 0.0 | 4.29 Comm | 0.35348 | 0.35348 | 0.35348 | 0.0 | 2.17 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.034633 | 0.034633 | 0.034633 | 0.0 | 0.21 Other | | 0.8525 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823120 -235.72966 -235.72966 61.407133 -177.902 118.45434 243.66906 -235.72966 0 823200 -235.73128 -235.73128 -7.9625701 -12.374618 -9.1456119 -2.3674807 -235.73128 0 823300 -235.73132 -235.73132 0.72429181 2.0793592 -0.4689747 0.5624909 -235.73132 0 823400 -235.73132 -235.73132 -0.024960464 0.19925593 -0.16658945 -0.10754787 -235.73132 0 823500 -235.73132 -235.73132 -0.02486568 -0.010589519 -0.0088151183 -0.055192404 -235.73132 0 823600 -235.73132 -235.73132 0.01689182 0.028240772 -0.0053087429 0.02774343 -235.73132 0 823700 -235.73132 -235.73132 -1.7769364e-05 8.8516478e-05 -0.00057877062 0.00043694605 -235.73132 0 823800 -235.73132 -235.73132 -6.7987136e-05 -8.4452894e-05 -9.1286241e-05 -2.8222272e-05 -235.73132 0 823900 -235.73132 -235.73132 4.848761e-07 3.7902127e-07 6.8772953e-07 3.8787749e-07 -235.73132 0 823916 -235.73132 -235.73132 -2.7233002e-09 1.8564507e-09 -1.1879084e-08 1.852733e-09 -235.73132 0 Loop time of 16.3142 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.729662661 -235.731319822 -235.731319822 Force two-norm initial, final = 0.717431 3.37159e-11 Force max component initial, final = 0.530661 2.58695e-11 Final line search alpha, max atom move = 1 2.58695e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 87.60 Neigh | 0.83434 | 0.83434 | 0.83434 | 0.0 | 5.11 Comm | 0.41662 | 0.41662 | 0.41662 | 0.0 | 2.55 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.018335 | 0.018335 | 0.018335 | 0.0 | 0.11 Other | | 0.7533 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 129 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 : 823916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823916 -235.67184 -235.67184 60.171107 -160.18724 102.36057 238.33999 -235.67184 0 824000 -235.67337 -235.67337 -3.4713411 -6.4850641 -1.1518668 -2.7770925 -235.67337 0 824100 -235.67339 -235.67339 0.10043595 0.02675917 0.30814257 -0.033593896 -235.67339 0 824200 -235.67339 -235.67339 0.1880437 0.088143625 0.0525365 0.42345099 -235.67339 0 824300 -235.67339 -235.67339 -0.050798496 -0.21609606 -0.0077381197 0.071438696 -235.67339 0 824400 -235.67339 -235.67339 -0.061809448 -0.23821788 -0.082402492 0.13519203 -235.67339 0 824500 -235.67339 -235.67339 0.032466279 0.063071016 0.088014248 -0.053686428 -235.67339 0 824600 -235.67339 -235.67339 0.050343785 0.050148503 0.083952763 0.01693009 -235.67339 0 824700 -235.67339 -235.67339 -0.00076052069 0.0015903779 -0.0017645621 -0.0021073779 -235.67339 0 824800 -235.67339 -235.67339 -0.0018224647 -0.012979976 -0.0021314211 0.0096440028 -235.67339 0 824900 -235.67339 -235.67339 -0.0004629909 0.00080407186 -0.00063240545 -0.0015606391 -235.67339 0 825000 -235.67339 -235.67339 -3.4356399e-06 -2.5771607e-06 -6.0574472e-06 -1.6723119e-06 -235.67339 0 825018 -235.67339 -235.67339 -9.2439178e-07 -1.9742517e-05 -1.6303437e-05 3.3272779e-05 -235.67339 0 Loop time of 21.7707 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.671840896 -235.673390911 -235.673390911 Force two-norm initial, final = 0.67568 1.33488e-07 Force max component initial, final = 0.519136 7.24657e-08 Final line search alpha, max atom move = 1 7.24657e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.706 | 19.706 | 19.706 | 0.0 | 90.52 Neigh | 0.39844 | 0.39844 | 0.39844 | 0.0 | 1.83 Comm | 0.36121 | 0.36121 | 0.36121 | 0.0 | 1.66 Output | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.00 Modify | 0.0031366 | 0.0031366 | 0.0031366 | 0.0 | 0.01 Other | | 1.302 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825018 -235.62108 -235.62108 53.123507 -133.80624 82.895636 210.28113 -235.62108 0 825100 -235.62227 -235.62227 0.53476431 1.1665388 1.0993325 -0.66157842 -235.62227 0 825200 -235.62227 -235.62227 -0.22556402 -0.31669356 -0.20830181 -0.15169668 -235.62227 0 825300 -235.62228 -235.62228 -0.035029032 -0.076159465 0.0097721036 -0.038699734 -235.62228 0 825400 -235.62228 -235.62228 0.0055741193 0.016979869 0.016628832 -0.016886343 -235.62228 0 825500 -235.62228 -235.62228 0.0067831416 0.0072335162 0.0079613013 0.0051546074 -235.62228 0 825600 -235.62228 -235.62228 0.0028506271 -0.0036172287 0.012976294 -0.00080718411 -235.62228 0 825630 -235.62228 -235.62228 0.00030163457 -0.0004065041 0.00041297428 0.00089843352 -235.62228 0 Loop time of 12.2523 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.621079067 -235.622275123 -235.622275123 Force two-norm initial, final = 0.582721 6.40705e-06 Force max component initial, final = 0.458092 1.95706e-06 Final line search alpha, max atom move = 1 1.95706e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 88.71 Neigh | 0.41735 | 0.41735 | 0.41735 | 0.0 | 3.41 Comm | 0.23659 | 0.23659 | 0.23659 | 0.0 | 1.93 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 0.7272 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 825630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825630 -235.58101 -235.58101 41.8925 -103.39401 62.191343 166.88016 -235.58101 0 825700 -235.58174 -235.58174 0.93527256 0.068436978 2.3702493 0.36713141 -235.58174 0 825800 -235.58176 -235.58176 0.39806 1.4878802 0.79369735 -1.0873976 -235.58176 0 825900 -235.58176 -235.58176 0.53610868 -0.60893719 0.41809659 1.7991666 -235.58176 0 826000 -235.58176 -235.58176 -0.023725257 -0.0073506796 -0.037866494 -0.025958599 -235.58176 0 826060 -235.58176 -235.58176 -0.0025495506 -0.016742689 0.0061979675 0.0028960696 -235.58176 0 Loop time of 8.84804 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.581006885 -235.581757313 -235.581757313 Force two-norm initial, final = 0.457088 4.53692e-05 Force max component initial, final = 0.363596 3.6488e-05 Final line search alpha, max atom move = 1 3.6488e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6906 | 7.6906 | 7.6906 | 0.0 | 86.92 Neigh | 0.43863 | 0.43863 | 0.43863 | 0.0 | 4.96 Comm | 0.22394 | 0.22394 | 0.22394 | 0.0 | 2.53 Output | 0.016537 | 0.016537 | 0.016537 | 0.0 | 0.19 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.01 Other | | 0.4771 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 826060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826060 -235.55398 -235.55398 27.955913 -68.972119 40.44301 112.39685 -235.55398 0 826100 -235.55431 -235.55431 1.1218863 1.2529736 0.93958214 1.1731031 -235.55431 0 826200 -235.55433 -235.55433 -2.4886325 -4.2913788 -1.4570774 -1.7174414 -235.55433 0 826300 -235.55433 -235.55433 -0.43808516 -0.89364043 -0.30357829 -0.11703675 -235.55433 0 826400 -235.55433 -235.55433 0.11150231 0.14574209 0.12230007 0.066464778 -235.55433 0 826500 -235.55433 -235.55433 0.016674212 0.03353846 -0.018000649 0.034484824 -235.55433 0 826600 -235.55433 -235.55433 -0.04375715 -0.084483646 -0.017436746 -0.029351058 -235.55433 0 826700 -235.55433 -235.55433 0.037249395 0.021890978 0.060782902 0.029074307 -235.55433 0 826723 -235.55433 -235.55433 0.01220284 0.0083126295 0.014893153 0.013402737 -235.55433 0 Loop time of 13.2067 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.553983172 -235.554329424 -235.554329424 Force two-norm initial, final = 0.306336 5.88869e-05 Force max component initial, final = 0.244916 3.24534e-05 Final line search alpha, max atom move = 1 3.24534e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.904 | 11.904 | 11.904 | 0.0 | 90.13 Neigh | 0.32828 | 0.32828 | 0.32828 | 0.0 | 2.49 Comm | 0.24035 | 0.24035 | 0.24035 | 0.0 | 1.82 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.14 Other | | 0.7156 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826723 -235.54144 -235.54144 12.798572 -32.032219 18.586208 51.841727 -235.54144 0 826800 -235.54152 -235.54152 -0.048157057 -1.9042665 0.41238558 1.3474097 -235.54152 0 826900 -235.54153 -235.54153 -0.17337361 -0.21646128 0.0068589715 -0.31051854 -235.54153 0 827000 -235.54153 -235.54153 0.41457177 0.33819091 0.13901683 0.76650756 -235.54153 0 827100 -235.54153 -235.54153 0.14541708 -0.092334671 0.24445418 0.28413174 -235.54153 0 827200 -235.54153 -235.54153 0.00090441291 -0.001236696 0.00045164448 0.0034982903 -235.54153 0 827203 -235.54153 -235.54153 -0.0003283603 -0.00061471598 -0.00022557169 -0.00014479324 -235.54153 0 Loop time of 9.39278 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.541444953 -235.541526241 -235.541526241 Force two-norm initial, final = 0.141783 3.83693e-06 Force max component initial, final = 0.112973 1.33969e-06 Final line search alpha, max atom move = 1 1.33969e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4615 | 8.4615 | 8.4615 | 0.0 | 90.08 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 1.10 Comm | 0.25475 | 0.25475 | 0.25475 | 0.0 | 2.71 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.01 Other | | 0.572 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827203 -235.54398 -235.54398 -2.7370218 5.5746846 -3.3253247 -10.460425 -235.54398 0 827300 -235.54399 -235.54399 -0.034155301 0.6725709 0.43690947 -1.2119463 -235.54399 0 827400 -235.54399 -235.54399 -0.22452594 -0.39348005 -0.33379455 0.053696794 -235.54399 0 827500 -235.54399 -235.54399 0.097849105 -0.00088227566 0.037215299 0.25721429 -235.54399 0 827600 -235.54399 -235.54399 0.020310176 -0.20385883 0.12215077 0.14263859 -235.54399 0 827700 -235.54399 -235.54399 -0.0032313373 -0.010986695 0.015841879 -0.014549197 -235.54399 0 827730 -235.54399 -235.54399 -0.00039368878 -0.00031082764 -0.0002852242 -0.00058501451 -235.54399 0 Loop time of 10.2981 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 = -235.543976945 -235.543987718 -235.543987718 Force two-norm initial, final = 0.0287814 3.85047e-06 Force max component initial, final = 0.0227962 1.27491e-06 Final line search alpha, max atom move = 1 1.27491e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4546 | 9.4546 | 9.4546 | 0.0 | 91.81 Neigh | 0.056913 | 0.056913 | 0.056913 | 0.0 | 0.55 Comm | 0.18881 | 0.18881 | 0.18881 | 0.0 | 1.83 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.034098 | 0.034098 | 0.034098 | 0.0 | 0.33 Other | | 0.5634 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827730 -235.56145 -235.56145 -18.042492 42.480494 -24.951099 -71.656871 -235.56145 0 827800 -235.56159 -235.56159 2.1657622 6.5924455 0.98811912 -1.0832782 -235.56159 0 827900 -235.56159 -235.56159 -0.097328219 0.22835154 -0.22937555 -0.29096064 -235.56159 0 828000 -235.56159 -235.56159 0.39847299 0.43605552 0.33927726 0.4200862 -235.56159 0 828100 -235.56159 -235.56159 -0.034917619 -0.073075783 -0.023996114 -0.0076809593 -235.56159 0 828200 -235.56159 -235.56159 0.11778236 0.057965286 0.21019621 0.085185568 -235.56159 0 828300 -235.56159 -235.56159 -0.045445714 -0.070285941 0.043720157 -0.10977136 -235.56159 0 828400 -235.56159 -235.56159 -0.023558397 -0.054121937 -0.053936094 0.037382841 -235.56159 0 828500 -235.56159 -235.56159 0.0025390708 0.018356704 0.012731914 -0.023471405 -235.56159 0 828600 -235.56159 -235.56159 3.6946003e-06 3.510074e-05 2.5308429e-05 -4.9325369e-05 -235.56159 0 828700 -235.56159 -235.56159 2.2772801e-08 4.2417669e-07 4.4906777e-07 -8.0492606e-07 -235.56159 0 828800 -235.56159 -235.56159 -7.9071363e-09 -1.587168e-08 1.1664443e-08 -1.9514172e-08 -235.56159 0 828900 -235.56159 -235.56159 -2.2622354e-09 -1.356893e-09 -3.181926e-09 -2.2478874e-09 -235.56159 0 828970 -235.56159 -235.56159 8.0235975e-10 2.0403873e-09 -8.5699081e-10 1.2236828e-09 -235.56159 0 Loop time of 24.1955 on 1 procs for 1240 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.561448055 -235.561593387 -235.561593387 Force two-norm initial, final = 0.193238 5.58816e-12 Force max component initial, final = 0.156159 4.44606e-12 Final line search alpha, max atom move = 1 4.44606e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.156 | 22.156 | 22.156 | 0.0 | 91.57 Neigh | 0.20321 | 0.20321 | 0.20321 | 0.0 | 0.84 Comm | 0.53145 | 0.53145 | 0.53145 | 0.0 | 2.20 Output | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.00 Modify | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.08 Other | | 1.284 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828970 -235.59296 -235.59296 -32.119498 77.660153 -45.938325 -128.08032 -235.59296 0 829000 -235.59337 -235.59337 9.2535895 4.685134 6.5493681 16.526266 -235.59337 0 829100 -235.59342 -235.59342 0.59111739 1.5423377 0.24006191 -0.0090474036 -235.59342 0 829200 -235.59342 -235.59342 0.46362291 0.41871003 0.13183434 0.84032436 -235.59342 0 829300 -235.59342 -235.59342 0.12284939 0.18300918 0.28609402 -0.10055504 -235.59342 0 829400 -235.59342 -235.59342 -0.07857621 -0.098714268 -0.04960796 -0.087406402 -235.59342 0 829500 -235.59342 -235.59342 -0.0113412 0.01217888 0.015646744 -0.061849224 -235.59342 0 829600 -235.59342 -235.59342 -0.010328905 -0.014861329 -0.017868741 0.0017433555 -235.59342 0 829665 -235.59342 -235.59342 0.0034974455 0.0018146952 -0.013339144 0.022016785 -235.59342 0 Loop time of 13.8386 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.592964068 -235.593419202 -235.593419202 Force two-norm initial, final = 0.347844 5.77373e-05 Force max component initial, final = 0.279106 4.798e-05 Final line search alpha, max atom move = 1 4.798e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.404 | 12.404 | 12.404 | 0.0 | 89.63 Neigh | 0.39521 | 0.39521 | 0.39521 | 0.0 | 2.86 Comm | 0.37343 | 0.37343 | 0.37343 | 0.0 | 2.70 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.01 Other | | 0.6641 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829665 -235.63679 -235.63679 -44.686554 109.0488 -66.450688 -176.65777 -235.63679 0 829700 -235.63758 -235.63758 -8.7396466 -15.565606 -10.47372 -0.17961422 -235.63758 0 829800 -235.63765 -235.63765 -0.41046988 -0.61442867 -3.1060186 2.4890376 -235.63765 0 829900 -235.63766 -235.63766 0.11972673 1.3532677 0.62173114 -1.6158186 -235.63766 0 830000 -235.63766 -235.63766 -0.015080703 -0.31191467 -0.14554357 0.41221613 -235.63766 0 830100 -235.63766 -235.63766 0.052819604 0.038393458 -0.078577425 0.19864278 -235.63766 0 830200 -235.63766 -235.63766 -0.057384799 -0.1157208 -0.027700794 -0.028732808 -235.63766 0 830300 -235.63766 -235.63766 -0.037356618 -0.066349906 0.03110353 -0.076823479 -235.63766 0 830400 -235.63766 -235.63766 -0.0043898267 0.0025011215 -0.0016451767 -0.014025425 -235.63766 0 830500 -235.63766 -235.63766 0.0017608592 0.0028682984 0.0020926455 0.00032163372 -235.63766 0 830600 -235.63766 -235.63766 -0.00064004008 -0.00095815734 -0.00076004197 -0.00020192093 -235.63766 0 830700 -235.63766 -235.63766 0.00024783998 0.0002251286 0.00048699869 3.1392647e-05 -235.63766 0 830800 -235.63766 -235.63766 -2.460733e-10 2.4642604e-09 2.0594493e-09 -5.2619297e-09 -235.63766 0 830818 -235.63766 -235.63766 -1.1525142e-09 -6.7734226e-10 -8.9492855e-09 6.1690852e-09 -235.63766 0 Loop time of 23.2275 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.636788981 -235.637661345 -235.637661345 Force two-norm initial, final = 0.483731 5.45813e-11 Force max component initial, final = 0.384929 1.94994e-11 Final line search alpha, max atom move = 1 1.94994e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.368 | 20.368 | 20.368 | 0.0 | 87.69 Neigh | 0.97805 | 0.97805 | 0.97805 | 0.0 | 4.21 Comm | 0.47444 | 0.47444 | 0.47444 | 0.0 | 2.04 Output | 0.016951 | 0.016951 | 0.016951 | 0.0 | 0.07 Modify | 0.0031495 | 0.0031495 | 0.0031495 | 0.0 | 0.01 Other | | 1.387 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 138 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 : 830818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830818 -235.69015 -235.69015 -53.809595 136.48249 -85.721292 -212.18999 -235.69015 0 830900 -235.69141 -235.69141 -1.6966204 -2.3384467 -1.4216677 -1.3297469 -235.69141 0 831000 -235.69144 -235.69144 -0.10652554 0.33489558 -0.47936717 -0.17510504 -235.69144 0 831100 -235.69144 -235.69144 0.22484628 0.24788049 0.92812401 -0.50146567 -235.69144 0 831200 -235.69144 -235.69144 0.058785832 -0.20385338 0.44587527 -0.065664402 -235.69144 0 831300 -235.69144 -235.69144 -0.026055222 -0.047085544 -0.024798428 -0.006281694 -235.69144 0 831400 -235.69144 -235.69144 -0.00024054719 0.0014267555 -0.0033432327 0.0011948355 -235.69144 0 831500 -235.69144 -235.69144 -0.00052456173 4.8468465e-05 -0.0011302831 -0.00049187055 -235.69144 0 831600 -235.69144 -235.69144 -3.651374e-08 -3.9231305e-08 -4.0766847e-08 -2.9543069e-08 -235.69144 0 831700 -235.69144 -235.69144 -4.6516524e-09 -3.5273552e-09 -3.0587448e-09 -7.3688571e-09 -235.69144 0 Loop time of 17.5292 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.690153753 -235.691437133 -235.691437133 Force two-norm initial, final = 0.590972 2.56408e-11 Force max component initial, final = 0.462295 1.60557e-11 Final line search alpha, max atom move = 1 1.60557e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.592 | 15.592 | 15.592 | 0.0 | 88.95 Neigh | 0.47472 | 0.47472 | 0.47472 | 0.0 | 2.71 Comm | 0.36894 | 0.36894 | 0.36894 | 0.0 | 2.10 Output | 0.016665 | 0.016665 | 0.016665 | 0.0 | 0.10 Modify | 0.0024841 | 0.0024841 | 0.0024841 | 0.0 | 0.01 Other | | 1.075 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 831700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831700 -235.74898 -235.74898 -58.979157 158.27926 -102.40219 -232.81454 -235.74898 0 831800 -235.75054 -235.75054 -1.3153485 -0.13571285 -2.5400485 -1.270284 -235.75054 0 831900 -235.75054 -235.75054 0.20921633 0.29490312 0.19770957 0.13503631 -235.75054 0 832000 -235.75054 -235.75054 0.040580719 0.011285063 0.042918882 0.067538211 -235.75054 0 832100 -235.75054 -235.75054 -0.044568862 0.077925034 -0.057251904 -0.15437972 -235.75054 0 832200 -235.75054 -235.75054 0.002603612 0.0038305696 0.00082730281 0.0031529636 -235.75054 0 832300 -235.75054 -235.75054 -0.00013668968 -0.0013563487 -0.0004454632 0.0013917429 -235.75054 0 832400 -235.75054 -235.75054 -1.9288414e-05 -1.6737165e-05 -1.3589548e-05 -2.7538528e-05 -235.75054 0 832500 -235.75054 -235.75054 -1.048092e-08 -1.3348091e-08 -2.5539032e-09 -1.5540767e-08 -235.75054 0 832594 -235.75054 -235.75054 5.7257236e-10 -3.1746315e-10 -4.9714935e-10 2.5323296e-09 -235.75054 0 Loop time of 17.6363 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748980007 -235.750544791 -235.750544791 Force two-norm initial, final = 0.663704 7.07117e-12 Force max component initial, final = 0.507154 5.51688e-12 Final line search alpha, max atom move = 1 5.51688e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.963 | 15.963 | 15.963 | 0.0 | 90.51 Neigh | 0.40597 | 0.40597 | 0.40597 | 0.0 | 2.30 Comm | 0.35584 | 0.35584 | 0.35584 | 0.0 | 2.02 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.034968 | 0.034968 | 0.034968 | 0.0 | 0.20 Other | | 0.8763 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832594 -235.80774 -235.80774 -57.299935 173.22904 -116.44725 -228.68159 -235.80774 0 832600 -235.80878 -235.80878 -67.706291 -25.40034 -53.762545 -123.95599 -235.80878 0 832700 -235.80928 -235.80928 2.9965692 1.8038102 -5.2187056 12.404603 -235.80928 0 832800 -235.8093 -235.8093 -1.2319166 -1.3242011 -1.9328501 -0.43869854 -235.8093 0 832900 -235.8093 -235.8093 0.44843866 0.3240031 0.12134198 0.89997088 -235.8093 0 833000 -235.8093 -235.8093 0.34742272 0.53658467 0.5060997 -0.0004162188 -235.8093 0 833100 -235.8093 -235.8093 -0.074415221 0.019739755 0.020433225 -0.26341864 -235.8093 0 833200 -235.8093 -235.8093 0.048894416 0.0095085608 -0.04998079 0.18715548 -235.8093 0 833300 -235.8093 -235.8093 0.0039271912 0.0043018997 0.0039935093 0.0034861647 -235.8093 0 833359 -235.8093 -235.8093 0.015225576 0.0092414602 0.035638249 0.00079701804 -235.8093 0 Loop time of 15.5328 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.807740163 -235.809303083 -235.809303083 Force two-norm initial, final = 0.684973 9.07055e-05 Force max component initial, final = 0.498072 7.76238e-05 Final line search alpha, max atom move = 1 7.76238e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.513 | 13.513 | 13.513 | 0.0 | 87.00 Neigh | 0.82913 | 0.82913 | 0.82913 | 0.0 | 5.34 Comm | 0.37979 | 0.37979 | 0.37979 | 0.0 | 2.45 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.034596 | 0.034596 | 0.034596 | 0.0 | 0.22 Other | | 0.776 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 112 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 : 833359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833359 -235.85941 -235.85941 -50.244025 176.34668 -127.18089 -199.89787 -235.85941 0 833400 -235.86055 -235.86055 12.710386 4.3035394 25.915428 7.9121899 -235.86055 0 833500 -235.86065 -235.86065 0.99570477 1.9335385 0.037554933 1.0160209 -235.86065 0 833600 -235.86065 -235.86065 -1.0713773 -1.754178 -0.95402917 -0.5059249 -235.86065 0 833700 -235.86065 -235.86065 -1.0165609 -1.5906457 -2.0680833 0.60904626 -235.86065 0 833800 -235.86065 -235.86065 -0.14019821 -0.035651434 -0.29461781 -0.090325371 -235.86065 0 833900 -235.86065 -235.86065 0.020415809 0.020109156 0.020481401 0.020656868 -235.86065 0 834000 -235.86065 -235.86065 -0.020877153 0.0043928414 -0.045080668 -0.021943632 -235.86065 0 834100 -235.86065 -235.86065 0.0033245363 0.0031145706 0.0031848073 0.003674231 -235.86065 0 834200 -235.86065 -235.86065 -2.1080672e-07 -2.765006e-07 -3.1231776e-07 -4.3601792e-08 -235.86065 0 834300 -235.86065 -235.86065 -6.647867e-10 -7.8981696e-10 3.0985812e-09 -4.3031243e-09 -235.86065 0 834344 -235.86065 -235.86065 9.4542664e-10 2.10653e-09 -6.4740906e-10 1.377159e-09 -235.86065 0 Loop time of 19.7691 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.859405238 -235.860649888 -235.860649888 Force two-norm initial, final = 0.651772 8.42632e-12 Force max component initial, final = 0.435314 4.5852e-12 Final line search alpha, max atom move = 1 4.5852e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.653 | 17.653 | 17.653 | 0.0 | 89.30 Neigh | 0.58663 | 0.58663 | 0.58663 | 0.0 | 2.97 Comm | 0.46484 | 0.46484 | 0.46484 | 0.0 | 2.35 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.002753 | 0.002753 | 0.002753 | 0.0 | 0.01 Other | | 1.061 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 834344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834344 -235.89596 -235.89596 -34.439814 168.10565 -132.0527 -139.37239 -235.89596 0 834400 -235.89659 -235.89659 -2.0040688 -6.9007005 5.7342057 -4.8457116 -235.89659 0 834500 -235.89663 -235.89663 -0.42103553 0.58040055 -0.71416595 -1.1293412 -235.89663 0 834600 -235.89664 -235.89664 0.3026453 0.34165251 0.61678057 -0.050497162 -235.89664 0 834700 -235.89664 -235.89664 -0.10035148 -1.2144317 0.51706482 0.39631242 -235.89664 0 834800 -235.89664 -235.89664 -0.085265801 -0.19242947 -0.15316424 0.089796309 -235.89664 0 834900 -235.89664 -235.89664 -0.0035739623 -0.0089956144 -0.0095118126 0.0077855401 -235.89664 0 835000 -235.89664 -235.89664 0.00010206864 -0.001104329 -0.00078439506 0.00219493 -235.89664 0 835100 -235.89664 -235.89664 0.00030785228 0.00026649371 0.00027036806 0.00038669506 -235.89664 0 835200 -235.89664 -235.89664 2.3942265e-09 -1.3351084e-09 9.6257074e-09 -1.1079194e-09 -235.89664 0 835300 -235.89664 -235.89664 3.6271916e-09 1.0212571e-09 6.1339442e-09 3.7263735e-09 -235.89664 0 835309 -235.89664 -235.89664 -6.695179e-09 -5.3976659e-09 -1.4317447e-08 -3.7042396e-10 -235.89664 0 Loop time of 19.4192 on 1 procs for 965 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.895964279 -235.896637407 -235.896637407 Force two-norm initial, final = 0.560711 3.69857e-11 Force max component initial, final = 0.366029 3.11791e-11 Final line search alpha, max atom move = 1 3.11791e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.109 | 17.109 | 17.109 | 0.0 | 88.11 Neigh | 0.73504 | 0.73504 | 0.73504 | 0.0 | 3.79 Comm | 0.39071 | 0.39071 | 0.39071 | 0.0 | 2.01 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.0025756 | 0.0025756 | 0.0025756 | 0.0 | 0.01 Other | | 1.181 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 109 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 : 835309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835309 -235.90941 -235.90941 -12.704229 144.85794 -130.58177 -52.388856 -235.90941 0 835400 -235.90958 -235.90958 -0.46843898 0.26360617 -1.2911392 -0.37778393 -235.90958 0 835500 -235.90959 -235.90959 -0.27055624 -0.44336223 0.006753894 -0.37506039 -235.90959 0 835600 -235.90959 -235.90959 -0.22123969 -0.048602803 -0.31337836 -0.30173792 -235.90959 0 835700 -235.90959 -235.90959 0.29544822 0.15562386 0.39015753 0.34056328 -235.90959 0 835800 -235.90959 -235.90959 0.049266039 0.10875199 -0.13502692 0.17407304 -235.90959 0 835900 -235.90959 -235.90959 -0.34475885 -0.65062817 -0.23494801 -0.14870036 -235.90959 0 836000 -235.90959 -235.90959 -0.013652308 -0.048246804 0.066082951 -0.05879307 -235.90959 0 836100 -235.90959 -235.90959 0.057471807 0.012740548 0.11377078 0.045904099 -235.90959 0 836200 -235.90959 -235.90959 -3.7164172e-05 1.9772669e-06 9.4127645e-06 -0.00012288255 -235.90959 0 836300 -235.90959 -235.90959 -1.9201497e-08 -6.6398868e-08 -4.55163e-08 5.4310678e-08 -235.90959 0 836400 -235.90959 -235.90959 -8.779483e-10 6.7663166e-10 -1.1647959e-09 -2.1456806e-09 -235.90959 0 836463 -235.90959 -235.90959 5.1715114e-10 1.1120173e-09 -6.3918983e-10 1.078626e-09 -235.90959 0 Loop time of 22.4889 on 1 procs for 1154 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.909407083 -235.90958701 -235.90958701 Force two-norm initial, final = 0.440796 5.03564e-12 Force max component initial, final = 0.315382 2.42034e-12 Final line search alpha, max atom move = 1 2.42034e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 91.70 Neigh | 0.2581 | 0.2581 | 0.2581 | 0.0 | 1.15 Comm | 0.43347 | 0.43347 | 0.43347 | 0.0 | 1.93 Output | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.00 Modify | 0.01926 | 0.01926 | 0.01926 | 0.0 | 0.09 Other | | 1.154 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 836463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836463 -235.89359 -235.89359 16.596761 110.5719 -121.67309 60.89147 -235.89359 0 836500 -235.89376 -235.89376 -0.75140112 0.85387411 -2.2824882 -0.82558924 -235.89376 0 836600 -235.89377 -235.89377 0.1097029 -0.29982034 0.47183531 0.15709374 -235.89377 0 836700 -235.89377 -235.89377 -0.18010278 -0.2635845 -0.31297792 0.036254091 -235.89377 0 836800 -235.89377 -235.89377 -0.13528928 -0.083732646 -0.10242597 -0.21970922 -235.89377 0 836900 -235.89377 -235.89377 0.17061231 -0.091728295 0.15961166 0.44395356 -235.89377 0 837000 -235.89377 -235.89377 0.022411813 0.026799953 0.025122545 0.015312941 -235.89377 0 837100 -235.89377 -235.89377 -0.026722241 -0.028627089 -0.045222826 -0.006316808 -235.89377 0 837136 -235.89377 -235.89377 0.00068545133 0.00062821301 -1.8505583e-05 0.0014466466 -235.89377 0 Loop time of 13.3524 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.893585639 -235.893771975 -235.893771975 Force two-norm initial, final = 0.383515 4.84951e-06 Force max component initial, final = 0.264896 3.14943e-06 Final line search alpha, max atom move = 1 3.14943e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.199 | 12.199 | 12.199 | 0.0 | 91.36 Neigh | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.99 Comm | 0.30902 | 0.30902 | 0.30902 | 0.0 | 2.31 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.02 Other | | 0.7092 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 837136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837136 -235.84608 -235.84608 48.252598 65.829122 -107.54623 186.4749 -235.84608 0 837200 -235.84706 -235.84706 -1.4839015 -0.98227991 -1.7237863 -1.7456383 -235.84706 0 837300 -235.84709 -235.84709 1.5457255 1.1105904 1.9580622 1.5685238 -235.84709 0 837400 -235.84709 -235.84709 -0.16070036 0.012437881 -0.017652506 -0.47688647 -235.84709 0 837500 -235.84709 -235.84709 0.0048038157 -0.012048313 0.027694364 -0.0012346045 -235.84709 0 837600 -235.84709 -235.84709 -0.085509091 -0.045081907 -0.06119395 -0.15025142 -235.84709 0 837700 -235.84709 -235.84709 -0.035536845 -0.047669004 -0.043751613 -0.015189918 -235.84709 0 837800 -235.84709 -235.84709 -0.034103013 -0.033755897 -0.033740778 -0.034812363 -235.84709 0 837900 -235.84709 -235.84709 -0.0034281474 0.012222037 -0.0090170638 -0.013489415 -235.84709 0 837984 -235.84709 -235.84709 0.00063921551 0.0044573795 0.00087521261 -0.0034149456 -235.84709 0 Loop time of 16.9895 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 = -235.846077312 -235.847092186 -235.847092186 Force two-norm initial, final = 0.500338 1.87618e-05 Force max component initial, final = 0.405993 9.70499e-06 Final line search alpha, max atom move = 1 9.70499e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.982 | 14.982 | 14.982 | 0.0 | 88.18 Neigh | 0.49983 | 0.49983 | 0.49983 | 0.0 | 2.94 Comm | 0.44851 | 0.44851 | 0.44851 | 0.0 | 2.64 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.002516 | 0.002516 | 0.002516 | 0.0 | 0.01 Other | | 1.057 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 837984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837984 -235.76913 -235.76913 78.39127 16.51978 -89.732053 308.38608 -235.76913 0 838000 -235.77131 -235.77131 -25.018166 -16.141267 -25.035884 -33.877348 -235.77131 0 838100 -235.7717 -235.7717 -3.0672556 -0.14609645 -4.0806269 -4.9750434 -235.7717 0 838200 -235.77172 -235.77172 -0.11431923 -0.3273084 -0.1954748 0.1798255 -235.77172 0 838300 -235.77172 -235.77172 0.016552967 0.0091623271 0.030601735 0.0098948383 -235.77172 0 838400 -235.77172 -235.77172 -0.0023786217 -0.001247798 -0.0030771079 -0.0028109594 -235.77172 0 838500 -235.77172 -235.77172 -2.0280674e-05 4.6678815e-05 -5.7716244e-05 -4.9804594e-05 -235.77172 0 838600 -235.77172 -235.77172 -2.7397081e-05 7.6539024e-05 1.8641247e-05 -0.00017737151 -235.77172 0 838700 -235.77172 -235.77172 -2.117965e-06 -5.4742944e-06 -5.6971041e-06 4.8175035e-06 -235.77172 0 838797 -235.77172 -235.77172 -1.0388842e-08 8.2399378e-08 -7.0520012e-09 -1.065139e-07 -235.77172 0 Loop time of 16.3459 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.769131023 -235.771717008 -235.771717008 Force two-norm initial, final = 0.719179 2.94144e-10 Force max component initial, final = 0.671497 2.31897e-10 Final line search alpha, max atom move = 1 2.31897e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.685 | 14.685 | 14.685 | 0.0 | 89.84 Neigh | 0.5848 | 0.5848 | 0.5848 | 0.0 | 3.58 Comm | 0.3696 | 0.3696 | 0.3696 | 0.0 | 2.26 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 0.7041 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 838797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838797 -235.66907 -235.66907 102.9364 -32.160175 -70.295372 411.26474 -235.66907 0 838800 -235.67013 -235.67013 93.363084 -143.65718 -121.30908 545.05552 -235.67013 0 838900 -235.67345 -235.67345 6.6945518 18.245251 1.9551386 -0.11673409 -235.67345 0 839000 -235.67349 -235.67349 0.043819848 0.36039021 0.50462372 -0.73355438 -235.67349 0 839100 -235.67349 -235.67349 0.4849253 0.31143579 -0.21417 1.3575101 -235.67349 0 839200 -235.67349 -235.67349 0.031637005 0.11137707 0.049237049 -0.065703099 -235.67349 0 839300 -235.67349 -235.67349 -0.014056252 -0.017578058 -0.037637281 0.013046583 -235.67349 0 839400 -235.67349 -235.67349 0.092467313 0.11601916 0.14054315 0.020839626 -235.67349 0 839500 -235.67349 -235.67349 0.011480702 0.00094407922 -0.0053995992 0.038897625 -235.67349 0 839600 -235.67349 -235.67349 0.00046874728 -0.0015818834 0.0023159845 0.00067214073 -235.67349 0 839700 -235.67349 -235.67349 -3.5190495e-07 -1.7123847e-06 -2.5125503e-06 3.1692201e-06 -235.67349 0 839800 -235.67349 -235.67349 1.1856314e-09 2.6141533e-07 -6.2799713e-09 -2.5157846e-07 -235.67349 0 839807 -235.67349 -235.67349 -1.9854262e-09 -1.0571775e-08 4.0466054e-09 5.6889104e-10 -235.67349 0 Loop time of 20.3587 on 1 procs for 1010 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.669068129 -235.673493046 -235.673493046 Force two-norm initial, final = 0.936721 9.61799e-11 Force max component initial, final = 0.895684 2.30329e-11 Final line search alpha, max atom move = 1 2.30329e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.977 | 17.977 | 17.977 | 0.0 | 88.30 Neigh | 0.83698 | 0.83698 | 0.83698 | 0.0 | 4.11 Comm | 0.42022 | 0.42022 | 0.42022 | 0.0 | 2.06 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.00 Modify | 0.018915 | 0.018915 | 0.018915 | 0.0 | 0.09 Other | | 1.105 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 122 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 : 839807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839807 -235.55436 -235.55436 119.97156 -73.07105 -52.062083 485.04781 -235.55436 0 839900 -235.56025 -235.56025 -24.97665 -11.213342 -53.394403 -10.322205 -235.56025 0 840000 -235.5603 -235.5603 0.032940909 0.28445868 0.3446161 -0.53025205 -235.5603 0 840100 -235.5603 -235.5603 0.46114179 0.20720483 0.36766931 0.80855123 -235.5603 0 840200 -235.5603 -235.5603 0.46115494 -0.047281395 0.90769909 0.52304712 -235.5603 0 840300 -235.5603 -235.5603 -0.035672478 0.14026958 -0.20768697 -0.039600042 -235.5603 0 840400 -235.5603 -235.5603 0.00099886232 -0.10619916 0.15466214 -0.045466394 -235.5603 0 840500 -235.5603 -235.5603 -0.031196976 0.066404339 0.0066179405 -0.16661321 -235.5603 0 840600 -235.5603 -235.5603 -0.0037197225 -0.0045707685 -0.0020624201 -0.004525979 -235.5603 0 840652 -235.5603 -235.5603 1.0415662e-06 -0.00010145976 -2.3355023e-06 0.00010691996 -235.5603 0 Loop time of 17.288 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.554355894 -235.56030282 -235.56030282 Force two-norm initial, final = 1.10389 7.57764e-07 Force max component initial, final = 1.05665 2.32877e-07 Final line search alpha, max atom move = 1 2.32877e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 87.19 Neigh | 0.98564 | 0.98564 | 0.98564 | 0.0 | 5.70 Comm | 0.39702 | 0.39702 | 0.39702 | 0.0 | 2.30 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.01 Other | | 0.8283 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 126 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 : 840652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840652 -235.43358 -235.43358 129.22613 -102.47778 -36.014266 526.17044 -235.43358 0 840700 -235.44002 -235.44002 -0.22971934 -56.40607 62.946357 -7.2294454 -235.44002 0 840800 -235.44035 -235.44035 -0.78969222 -1.3640062 -0.91886423 -0.086206243 -235.44035 0 840900 -235.44035 -235.44035 0.13249123 0.17637909 0.16893367 0.052160923 -235.44035 0 841000 -235.44035 -235.44035 -0.040980237 0.18998701 -0.017827695 -0.29510003 -235.44035 0 841100 -235.44035 -235.44035 -0.0004831229 -0.0010810463 -0.00011629392 -0.00025202851 -235.44035 0 841200 -235.44035 -235.44035 5.0108568e-06 8.1474214e-06 -3.7484147e-07 7.2599906e-06 -235.44035 0 841300 -235.44035 -235.44035 -2.5476487e-07 -4.7599634e-08 -3.7243905e-07 -3.4425594e-07 -235.44035 0 841400 -235.44035 -235.44035 1.9134952e-08 1.0222431e-08 1.5927017e-08 3.1255407e-08 -235.44035 0 841437 -235.44035 -235.44035 -3.4286707e-09 -2.1056786e-09 -1.3440723e-09 -6.8362612e-09 -235.44035 0 Loop time of 16.0132 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.433576319 -235.440347758 -235.440347758 Force two-norm initial, final = 1.20168 2.04184e-11 Force max component initial, final = 1.14659 1.48946e-11 Final line search alpha, max atom move = 1 1.48946e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.911 | 13.911 | 13.911 | 0.0 | 86.87 Neigh | 0.81437 | 0.81437 | 0.81437 | 0.0 | 5.09 Comm | 0.34179 | 0.34179 | 0.34179 | 0.0 | 2.13 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.018315 | 0.018315 | 0.018315 | 0.0 | 0.11 Other | | 0.927 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 117 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 : 841437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841437 -235.31408 -235.31408 130.41518 -119.86555 -23.294119 534.4052 -235.31408 0 841500 -235.32073 -235.32073 1.1766588 3.9775133 0.83594216 -1.2834791 -235.32073 0 841600 -235.32087 -235.32087 -1.2869379 -0.92599668 -2.3848487 -0.54996842 -235.32087 0 841700 -235.32088 -235.32088 -0.2658186 0.6495013 -0.70896431 -0.7379928 -235.32088 0 841800 -235.32089 -235.32089 0.09982724 -0.084679711 -0.034477131 0.41863856 -235.32089 0 841900 -235.32089 -235.32089 0.011343969 0.062762854 0.010047151 -0.038778099 -235.32089 0 842000 -235.32089 -235.32089 -0.020381188 -0.030920386 0.0029053819 -0.03312856 -235.32089 0 842100 -235.32089 -235.32089 -0.0047622642 -0.0085896473 -0.01025806 0.0045609143 -235.32089 0 842200 -235.32089 -235.32089 -4.0364941e-07 -7.8380819e-07 -3.9268106e-07 -3.4458982e-08 -235.32089 0 842300 -235.32089 -235.32089 -1.1635977e-08 -3.0348699e-09 -1.1702263e-08 -2.0170799e-08 -235.32089 0 842359 -235.32089 -235.32089 3.082518e-09 4.0958322e-09 5.5183142e-09 -3.665924e-10 -235.32089 0 Loop time of 18.7802 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314084024 -235.320885907 -235.320885907 Force two-norm initial, final = 1.22551 2.4904e-11 Force max component initial, final = 1.16495 1.2033e-11 Final line search alpha, max atom move = 1 1.2033e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.575 | 16.575 | 16.575 | 0.0 | 88.26 Neigh | 0.8917 | 0.8917 | 0.8917 | 0.0 | 4.75 Comm | 0.34958 | 0.34958 | 0.34958 | 0.0 | 1.86 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.035043 | 0.035043 | 0.035043 | 0.0 | 0.19 Other | | 0.9288 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 132 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 : 842359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842359 -235.29113 -235.29113 31.09296 1.8704784 -36.964714 128.37312 -235.29113 0 842400 -235.29151 -235.29151 -2.1995312 4.7419234 -10.246924 -1.0935932 -235.29151 0 842500 -235.29154 -235.29154 0.2623299 0.17702849 0.48505886 0.12490234 -235.29154 0 842600 -235.29154 -235.29154 -0.014493601 0.060629741 0.12561597 -0.22972651 -235.29154 0 842700 -235.29154 -235.29154 -0.11854941 -0.25209393 -0.1946807 0.0911264 -235.29154 0 842800 -235.29154 -235.29154 0.031153134 0.081493369 0.0044667482 0.0074992848 -235.29154 0 842900 -235.29154 -235.29154 0.0028721786 0.0022530558 0.0082047811 -0.0018413011 -235.29154 0 843000 -235.29154 -235.29154 0.00019636532 0.00024942725 0.00018244316 0.00015722554 -235.29154 0 843100 -235.29154 -235.29154 1.1997856e-08 2.8519921e-07 7.1831531e-07 -9.6752095e-07 -235.29154 0 843111 -235.29154 -235.29154 -9.0574461e-06 -9.0833067e-06 -9.1878373e-06 -8.9011941e-06 -235.29154 0 Loop time of 15.1454 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291133483 -235.291537382 -235.291537382 Force two-norm initial, final = 0.298424 3.47443e-08 Force max component initial, final = 0.279942 2.00385e-08 Final line search alpha, max atom move = 1 2.00385e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.567 | 13.567 | 13.567 | 0.0 | 89.58 Neigh | 0.40133 | 0.40133 | 0.40133 | 0.0 | 2.65 Comm | 0.17978 | 0.17978 | 0.17978 | 0.0 | 1.19 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 0.02 Other | | 0.9939 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 843111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843111 -235.16952 -235.16952 127.94168 -124.22848 -20.336404 528.38994 -235.16952 0 843200 -235.17594 -235.17594 1.9962896 -26.980254 6.6394115 26.329711 -235.17594 0 843300 -235.17599 -235.17599 -1.2266859 -1.6350568 -0.038366255 -2.0066348 -235.17599 0 843400 -235.17599 -235.17599 0.49053895 0.89365659 0.64357618 -0.065615911 -235.17599 0 843500 -235.17599 -235.17599 -0.0072673353 -0.063262653 -0.27428791 0.31574856 -235.17599 0 843600 -235.17599 -235.17599 -0.10619839 -0.12748938 -0.18862309 -0.0024826884 -235.17599 0 843700 -235.17599 -235.17599 -0.066287965 0.050125257 0.1059424 -0.35493155 -235.17599 0 843800 -235.17599 -235.17599 0.011378869 -0.01028222 -0.038505069 0.082923896 -235.17599 0 843900 -235.17599 -235.17599 0.010596101 0.068802512 -0.025481307 -0.011532902 -235.17599 0 844000 -235.17599 -235.17599 0.0053693062 0.0011960231 0.0022721157 0.01263978 -235.17599 0 844100 -235.17599 -235.17599 0.00037290576 -0.00015876621 0.00067087944 0.00060660407 -235.17599 0 844160 -235.17599 -235.17599 0.00033927928 0.00078754693 -0.0012467325 0.0014770234 -235.17599 0 Loop time of 21.2856 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.169518818 -235.175992757 -235.175992757 Force two-norm initial, final = 1.21392 5.72963e-06 Force max component initial, final = 1.15236 3.22085e-06 Final line search alpha, max atom move = 1 3.22085e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 89.35 Neigh | 0.85279 | 0.85279 | 0.85279 | 0.0 | 4.01 Comm | 0.45327 | 0.45327 | 0.45327 | 0.0 | 2.13 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0030916 | 0.0030916 | 0.0030916 | 0.0 | 0.01 Other | | 0.9582 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844160 -235.06645 -235.06645 116.53131 -120.65167 -12.845873 483.09147 -235.06645 0 844200 -235.07135 -235.07135 40.720938 58.90921 50.244691 13.008913 -235.07135 0 844300 -235.07175 -235.07175 4.9311583 0.54964689 -0.81176139 15.055589 -235.07175 0 844400 -235.07176 -235.07176 -0.29317818 0.06451868 -0.51235155 -0.43170168 -235.07176 0 844500 -235.07177 -235.07177 0.063395515 -0.32519164 0.46440827 0.050969914 -235.07177 0 844600 -235.07177 -235.07177 -0.014171936 -0.037381501 -0.051893215 0.046758908 -235.07177 0 844700 -235.07177 -235.07177 0.0030114626 -3.1768605e-05 0.00084200521 0.0082241511 -235.07177 0 844800 -235.07177 -235.07177 -0.002173664 -0.0046988565 -0.00074391609 -0.0010782194 -235.07177 0 844900 -235.07177 -235.07177 -1.5340402e-05 1.1977485e-05 5.7291608e-05 -0.0001152903 -235.07177 0 845000 -235.07177 -235.07177 6.8685971e-07 1.7697573e-05 -1.6177246e-05 5.402524e-07 -235.07177 0 845100 -235.07177 -235.07177 -1.4137839e-08 -8.8572258e-09 -1.8865291e-08 -1.4691e-08 -235.07177 0 845176 -235.07177 -235.07177 -4.6179235e-09 -3.5598012e-09 -8.6103248e-10 -9.4329368e-09 -235.07177 0 Loop time of 20.8249 on 1 procs for 1016 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 = -235.066447676 -235.071765324 -235.071765324 Force two-norm initial, final = 1.11284 2.2787e-11 Force max component initial, final = 1.05397 2.05781e-11 Final line search alpha, max atom move = 1 2.05781e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.158 | 18.158 | 18.158 | 0.0 | 87.19 Neigh | 1.0172 | 1.0172 | 1.0172 | 0.0 | 4.88 Comm | 0.47446 | 0.47446 | 0.47446 | 0.0 | 2.28 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.0027838 | 0.0027838 | 0.0027838 | 0.0 | 0.01 Other | | 1.172 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 131 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 : 845176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845176 -234.97742 -234.97742 101.7178 -110.68237 -7.578218 423.41399 -234.97742 0 845200 -234.98108 -234.98108 -1.8672636 2.4259959 3.3657822 -11.393569 -234.98108 0 845300 -234.98144 -234.98144 -2.1547353 -2.6117695 -0.62058063 -3.2318559 -234.98144 0 845400 -234.98146 -234.98146 -0.043041 -0.11474842 -0.12787051 0.11349593 -234.98146 0 845500 -234.98146 -234.98146 0.053367019 0.079912338 0.070003907 0.010184811 -234.98146 0 845600 -234.98146 -234.98146 -0.22051454 -0.26547287 -0.090590753 -0.30548001 -234.98146 0 845700 -234.98146 -234.98146 -0.0075452361 -0.0033875434 -0.019589955 0.00034179044 -234.98146 0 845800 -234.98146 -234.98146 -0.0042610413 -0.00064931252 -0.00977139 -0.0023624213 -234.98146 0 845900 -234.98146 -234.98146 -0.00077032032 0.0046749575 0.0037416107 -0.010727529 -234.98146 0 846000 -234.98146 -234.98146 -1.1085669e-07 -2.1774367e-06 6.4443243e-06 -4.5994577e-06 -234.98146 0 846078 -234.98146 -234.98146 9.693383e-08 3.7599214e-08 1.99578e-08 2.3324448e-07 -234.98146 0 Loop time of 18.1281 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.977424202 -234.981463346 -234.981463346 Force two-norm initial, final = 0.977656 5.20335e-10 Force max component initial, final = 0.924097 5.09018e-10 Final line search alpha, max atom move = 1 5.09018e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.994 | 15.994 | 15.994 | 0.0 | 88.23 Neigh | 0.65795 | 0.65795 | 0.65795 | 0.0 | 3.63 Comm | 0.48705 | 0.48705 | 0.48705 | 0.0 | 2.69 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.018882 | 0.018882 | 0.018882 | 0.0 | 0.10 Other | | 0.9695 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 94 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 : 846078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846078 -234.90397 -234.90397 84.479583 -95.649701 -3.7420311 352.83048 -234.90397 0 846100 -234.9064 -234.9064 -3.8815094 -9.4255574 -4.7361126 2.5171417 -234.9064 0 846200 -234.90675 -234.90675 6.5722014 3.4103244 3.702895 12.603385 -234.90675 0 846300 -234.90676 -234.90676 0.82033067 0.94702949 1.2399211 0.27404147 -234.90676 0 846400 -234.90676 -234.90676 0.58043026 0.78618017 0.72073988 0.23437074 -234.90676 0 846500 -234.90676 -234.90676 0.086148759 0.035380627 0.063785479 0.15928017 -234.90676 0 846600 -234.90676 -234.90676 0.0041035567 -0.011889937 -0.011595353 0.03579596 -234.90676 0 846700 -234.90676 -234.90676 0.03766778 0.036297118 0.073262626 0.0034435948 -234.90676 0 846800 -234.90676 -234.90676 -0.030662254 0.0038643563 -0.047429131 -0.048421986 -234.90676 0 846900 -234.90676 -234.90676 0.00030238584 -0.00060412095 0.00035626955 0.0011550089 -234.90676 0 847000 -234.90676 -234.90676 -0.00021230413 -0.0015711008 0.00055394933 0.00038023906 -234.90676 0 847100 -234.90676 -234.90676 0.00024919042 0.00025007705 0.00021299481 0.00028449941 -234.90676 0 847200 -234.90676 -234.90676 -2.6931089e-07 -1.3710521e-07 -5.3365294e-07 -1.3717452e-07 -234.90676 0 847300 -234.90676 -234.90676 8.1023237e-09 7.6533919e-09 8.446421e-09 8.2071581e-09 -234.90676 0 847400 -234.90676 -234.90676 -1.6618493e-09 -2.2397929e-09 -1.3562733e-09 -1.3894817e-09 -234.90676 0 847487 -234.90676 -234.90676 -1.8303463e-10 -3.6188515e-10 1.483027e-11 -2.0204902e-10 -234.90676 0 Loop time of 27.9793 on 1 procs for 1409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.903967856 -234.906757268 -234.906757268 Force two-norm initial, final = 0.816423 1.58628e-12 Force max component initial, final = 0.770293 7.9036e-13 Final line search alpha, max atom move = 1 7.9036e-13 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.119 | 25.119 | 25.119 | 0.0 | 89.78 Neigh | 0.82795 | 0.82795 | 0.82795 | 0.0 | 2.96 Comm | 0.65012 | 0.65012 | 0.65012 | 0.0 | 2.32 Output | 0.017014 | 0.017014 | 0.017014 | 0.0 | 0.06 Modify | 0.036249 | 0.036249 | 0.036249 | 0.0 | 0.13 Other | | 1.329 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 114 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 : 847487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847487 -234.84695 -234.84695 65.882654 -76.172598 -2.1802614 276.00082 -234.84695 0 847500 -234.84831 -234.84831 -39.978732 -79.060367 3.8092851 -44.685113 -234.84831 0 847600 -234.84865 -234.84865 -0.79483825 -0.54994736 -2.163979 0.32941158 -234.84865 0 847700 -234.84865 -234.84865 0.12945883 0.073473875 -0.25586385 0.57076646 -234.84865 0 847800 -234.84865 -234.84865 0.13272415 0.024835919 0.27632239 0.097014138 -234.84865 0 847900 -234.84865 -234.84865 -0.018877501 0.048834485 -0.062367658 -0.043099328 -234.84865 0 848000 -234.84865 -234.84865 -0.038350494 -0.044376443 -0.054778233 -0.015896807 -234.84865 0 848100 -234.84865 -234.84865 -0.0030342906 -0.015637838 -0.0018313833 0.0083663498 -234.84865 0 848200 -234.84865 -234.84865 -0.021756967 -0.014757734 -0.023360973 -0.027152194 -234.84865 0 848300 -234.84865 -234.84865 -0.00011553663 -2.1120902e-05 -0.00023042709 -9.5061888e-05 -234.84865 0 848400 -234.84865 -234.84865 -6.555793e-06 -2.0259286e-06 -1.9058173e-05 1.4167231e-06 -234.84865 0 848500 -234.84865 -234.84865 -1.38091e-08 -3.6139275e-08 -2.5978828e-08 2.0690802e-08 -234.84865 0 848551 -234.84865 -234.84865 4.5150484e-10 1.1462507e-09 -1.9359195e-09 2.1441833e-09 -234.84865 0 Loop time of 20.9604 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.846945221 -234.848650753 -234.848650753 Force two-norm initial, final = 0.639344 8.08896e-12 Force max component initial, final = 0.602721 4.68223e-12 Final line search alpha, max atom move = 1 4.68223e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 90.48 Neigh | 0.43418 | 0.43418 | 0.43418 | 0.0 | 2.07 Comm | 0.48344 | 0.48344 | 0.48344 | 0.0 | 2.31 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.0027549 | 0.0027549 | 0.0027549 | 0.0 | 0.01 Other | | 1.074 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 848551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848551 -234.80686 -234.80686 45.703799 -55.135948 -1.1531053 193.40045 -234.80686 0 848600 -234.80768 -234.80768 9.3069803 11.988282 14.81937 1.1132888 -234.80768 0 848700 -234.80771 -234.80771 0.04280794 -0.098532744 0.025265351 0.20169121 -234.80771 0 848800 -234.80771 -234.80771 0.028997922 0.14763362 0.047924955 -0.10856481 -234.80771 0 848900 -234.80771 -234.80771 -0.011535598 -0.014681925 -0.059391969 0.039467098 -234.80771 0 849000 -234.80771 -234.80771 0.0023261719 -0.00045152943 0.0049222397 0.0025078053 -234.80771 0 849100 -234.80771 -234.80771 0.0015226247 0.0038429864 -6.502904e-05 0.00078991682 -234.80771 0 849115 -234.80771 -234.80771 -0.0055074297 0.0030234793 -0.017431609 -0.0021141595 -234.80771 0 Loop time of 11.3217 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.806856057 -234.807706456 -234.807706456 Force two-norm initial, final = 0.449181 4.00605e-05 Force max component initial, final = 0.422432 3.80792e-05 Final line search alpha, max atom move = 1 3.80792e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.925 | 9.925 | 9.925 | 0.0 | 87.66 Neigh | 0.42389 | 0.42389 | 0.42389 | 0.0 | 3.74 Comm | 0.26182 | 0.26182 | 0.26182 | 0.0 | 2.31 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.038244 | 0.038244 | 0.038244 | 0.0 | 0.34 Other | | 0.6725 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849115 -234.78392 -234.78392 26.162073 -31.750446 -0.1002414 110.33691 -234.78392 0 849200 -234.7842 -234.7842 0.52441513 5.1533868 -5.4266516 1.8465103 -234.7842 0 849300 -234.78421 -234.78421 0.11000629 -0.078112138 0.022932035 0.38519897 -234.78421 0 849400 -234.78421 -234.78421 0.025104039 0.27571308 0.45518297 -0.65558393 -234.78421 0 849500 -234.78421 -234.78421 -0.070733706 0.075181004 -0.05415219 -0.23322993 -234.78421 0 849600 -234.78421 -234.78421 -0.011758329 -0.0019180456 -0.014283422 -0.019073519 -234.78421 0 849700 -234.78421 -234.78421 -0.0038248399 -0.0030144159 -0.0035078442 -0.0049522596 -234.78421 0 849800 -234.78421 -234.78421 -0.010675538 -0.014407091 -0.0089272581 -0.0086922657 -234.78421 0 849900 -234.78421 -234.78421 -0.00097550367 -0.00054222725 -0.0011635539 -0.0012207299 -234.78421 0 849965 -234.78421 -234.78421 8.2409764e-08 -4.4532738e-08 1.8432314e-07 1.074389e-07 -234.78421 0 Loop time of 16.6183 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.78391772 -234.784205737 -234.784205737 Force two-norm initial, final = 0.256634 6.07494e-10 Force max component initial, final = 0.241038 4.02693e-10 Final line search alpha, max atom move = 1 4.02693e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.956 | 14.956 | 14.956 | 0.0 | 89.99 Neigh | 0.29885 | 0.29885 | 0.29885 | 0.0 | 1.80 Comm | 0.34981 | 0.34981 | 0.34981 | 0.0 | 2.10 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.14 Other | | 0.9912 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849965 -234.77825 -234.77825 6.8170433 -7.778631 0.31005438 27.919706 -234.77825 0 850000 -234.77828 -234.77828 5.3976012 4.4116534 5.9898633 5.7912869 -234.77828 0 850100 -234.77828 -234.77828 0.46938999 0.84335166 0.18015524 0.38466307 -234.77828 0 850200 -234.77828 -234.77828 0.38517809 0.37948022 0.33092259 0.44513147 -234.77828 0 850300 -234.77828 -234.77828 0.17095179 0.33779145 -0.052710567 0.22777451 -234.77828 0 850400 -234.77828 -234.77828 0.017453307 0.0048457592 0.03956209 0.0079520712 -234.77828 0 850500 -234.77828 -234.77828 -0.003514674 -0.00053642229 0.00033522588 -0.010342826 -234.77828 0 850600 -234.77828 -234.77828 -0.0052475896 -0.0023791902 -0.012327988 -0.0010355905 -234.77828 0 850700 -234.77828 -234.77828 2.4400139e-06 -0.00017208567 0.00018057818 -1.1724604e-06 -234.77828 0 850800 -234.77828 -234.77828 5.5413944e-07 1.2165432e-06 -9.2759095e-09 4.55151e-07 -234.77828 0 850900 -234.77828 -234.77828 3.2819671e-08 1.0774685e-08 5.1144576e-08 3.6539752e-08 -234.77828 0 850918 -234.77828 -234.77828 2.1416567e-09 2.6640909e-09 1.0139733e-09 2.7469058e-09 -234.77828 0 Loop time of 18.3964 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.778254873 -234.778284636 -234.778284636 Force two-norm initial, final = 0.0656615 1.34732e-11 Force max component initial, final = 0.0609977 6.0013e-12 Final line search alpha, max atom move = 1 6.0013e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.864 | 16.864 | 16.864 | 0.0 | 91.67 Neigh | 0.09738 | 0.09738 | 0.09738 | 0.0 | 0.53 Comm | 0.47654 | 0.47654 | 0.47654 | 0.0 | 2.59 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0024226 | 0.0024226 | 0.0024226 | 0.0 | 0.01 Other | | 0.9554 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850918 -234.78992 -234.78992 -13.089712 15.519943 0.020161378 -54.809242 -234.78992 0 851000 -234.79 -234.79 0.50812016 1.0157955 0.76125369 -0.25268868 -234.79 0 851100 -234.79 -234.79 -0.35665855 -0.31784407 -0.52637471 -0.22575685 -234.79 0 851200 -234.79 -234.79 0.21416775 0.58805804 0.24045052 -0.18600532 -234.79 0 851300 -234.79 -234.79 0.0010610551 0.01831153 0.0064851879 -0.021613552 -234.79 0 851400 -234.79 -234.79 0.0081874667 0.026849359 -0.014319359 0.0120324 -234.79 0 851500 -234.79 -234.79 0.00055720202 0.0080267781 -0.0025120976 -0.0038430745 -234.79 0 851600 -234.79 -234.79 0.0013632328 0.003327315 -0.00014790319 0.0009102865 -234.79 0 851700 -234.79 -234.79 0.00016118629 0.00017643566 0.00012028282 0.00018684038 -234.79 0 851754 -234.79 -234.79 -7.4975896e-09 -5.9457988e-09 -8.5483129e-09 -7.9986572e-09 -234.79 0 Loop time of 16.2755 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.789918517 -234.789998845 -234.789998845 Force two-norm initial, final = 0.127623 1.03726e-10 Force max component initial, final = 0.119748 2.04338e-11 Final line search alpha, max atom move = 1 2.04338e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 91.64 Neigh | 0.16267 | 0.16267 | 0.16267 | 0.0 | 1.00 Comm | 0.29876 | 0.29876 | 0.29876 | 0.0 | 1.84 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0022137 | 0.0022137 | 0.0022137 | 0.0 | 0.01 Other | | 0.8965 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851754 -234.81885 -234.81885 -32.046661 38.009052 0.50934267 -134.65838 -234.81885 0 851800 -234.81926 -234.81926 -1.2716069 -3.0863363 -3.8590318 3.1305474 -234.81926 0 851900 -234.81928 -234.81928 -6.7710336e-05 0.040225909 -0.01672278 -0.02370626 -234.81928 0 852000 -234.81928 -234.81928 0.032954883 0.13490169 0.064003875 -0.10004091 -234.81928 0 852100 -234.81928 -234.81928 0.0070869796 -0.0033984864 0.0060470974 0.018612328 -234.81928 0 852200 -234.81928 -234.81928 -0.00038363415 0.00011635297 -0.00079539852 -0.00047185689 -234.81928 0 852300 -234.81928 -234.81928 -3.6371174e-07 -4.8293521e-08 -9.800597e-08 -9.4483574e-07 -234.81928 0 852400 -234.81928 -234.81928 2.1419678e-08 1.0134232e-08 4.262595e-08 1.1498851e-08 -234.81928 0 852433 -234.81928 -234.81928 2.5659456e-09 3.8618965e-09 2.6035766e-09 1.2323638e-09 -234.81928 0 Loop time of 13.5237 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.818847101 -234.819279823 -234.819279823 Force two-norm initial, final = 0.312588 1.18952e-11 Force max component initial, final = 0.294189 8.43586e-12 Final line search alpha, max atom move = 1 8.43586e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.277 | 12.277 | 12.277 | 0.0 | 90.78 Neigh | 0.29259 | 0.29259 | 0.29259 | 0.0 | 2.16 Comm | 0.33914 | 0.33914 | 0.33914 | 0.0 | 2.51 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0020595 | 0.0020595 | 0.0020595 | 0.0 | 0.02 Other | | 0.6125 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 852433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852433 -234.86486 -234.86486 -50.631232 58.88583 1.1335808 -211.91311 -234.86486 0 852500 -234.86589 -234.86589 -5.6883878 2.9275326 -6.1834032 -13.809293 -234.86589 0 852600 -234.86593 -234.86593 -0.12631233 -0.094507938 -0.2409457 -0.043483365 -234.86593 0 852700 -234.86593 -234.86593 -0.15447528 -0.28269045 0.054918331 -0.23565373 -234.86593 0 852800 -234.86593 -234.86593 -0.016966938 0.11202136 -0.058803675 -0.1041185 -234.86593 0 852900 -234.86593 -234.86593 -0.002538368 -0.00046833158 0.042276287 -0.04942306 -234.86593 0 853000 -234.86593 -234.86593 -0.034759859 0.060902627 -0.02411505 -0.14106715 -234.86593 0 853100 -234.86593 -234.86593 -0.0031999248 0.062403692 -0.059929427 -0.012074039 -234.86593 0 853114 -234.86593 -234.86593 0.02993906 0.036810767 0.0013912427 0.05161517 -234.86593 0 Loop time of 13.6895 on 1 procs for 681 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.86485957 -234.865929084 -234.865929084 Force two-norm initial, final = 0.491211 0.000151951 Force max component initial, final = 0.462918 0.000112755 Final line search alpha, max atom move = 1 0.000112755 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.111 | 12.111 | 12.111 | 0.0 | 88.47 Neigh | 0.58354 | 0.58354 | 0.58354 | 0.0 | 4.26 Comm | 0.22717 | 0.22717 | 0.22717 | 0.0 | 1.66 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.01 Other | | 0.7656 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853114 -234.92764 -234.92764 -68.41609 77.639855 2.5191571 -285.40728 -234.92764 0 853200 -234.92957 -234.92957 16.301187 18.624279 20.560841 9.7184402 -234.92957 0 853300 -234.9296 -234.9296 0.056502568 -0.19822931 0.41468709 -0.046950076 -234.9296 0 853400 -234.9296 -234.9296 0.20938704 0.24519866 0.48876025 -0.10579779 -234.9296 0 853500 -234.9296 -234.9296 0.016025045 0.44020159 0.058665065 -0.45079152 -234.9296 0 853600 -234.9296 -234.9296 0.0091947939 0.011405912 -0.066700093 0.082878563 -234.9296 0 853700 -234.9296 -234.9296 0.0025043702 -0.014399754 -0.0069222992 0.028835163 -234.9296 0 853800 -234.9296 -234.9296 -0.011286333 -0.012187701 -0.0013755743 -0.020295722 -234.9296 0 853900 -234.9296 -234.9296 -0.00263134 -0.00047753152 -0.0066589642 -0.00075752427 -234.9296 0 854000 -234.9296 -234.9296 -0.0012713224 0.00019757226 -0.0018509295 -0.00216061 -234.9296 0 854100 -234.9296 -234.9296 -0.00047338568 -0.0018105342 0.00018620442 0.00020417276 -234.9296 0 854200 -234.9296 -234.9296 -1.9827836e-07 -1.5346666e-07 -1.0137592e-07 -3.3999251e-07 -234.9296 0 854300 -234.9296 -234.9296 6.4578633e-10 2.9961575e-09 -2.7767604e-09 1.717962e-09 -234.9296 0 854304 -234.9296 -234.9296 2.4470923e-09 4.6344389e-09 1.8920664e-09 8.1477163e-10 -234.9296 0 Loop time of 23.8037 on 1 procs for 1190 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.927639616 -234.929598279 -234.929598279 Force two-norm initial, final = 0.660518 1.40255e-11 Force max component initial, final = 0.623356 1.01188e-11 Final line search alpha, max atom move = 1 1.01188e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.186 | 21.186 | 21.186 | 0.0 | 89.00 Neigh | 0.7294 | 0.7294 | 0.7294 | 0.0 | 3.06 Comm | 0.53821 | 0.53821 | 0.53821 | 0.0 | 2.26 Output | 0.016902 | 0.016902 | 0.016902 | 0.0 | 0.07 Modify | 0.0031669 | 0.0031669 | 0.0031669 | 0.0 | 0.01 Other | | 1.33 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 854304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854304 -235.00654 -235.00654 -84.539642 93.714932 4.5964581 -351.93032 -235.00654 0 854400 -235.00956 -235.00956 0.061240883 -1.2765607 1.6579201 -0.19763672 -235.00956 0 854500 -235.00957 -235.00957 -1.3315561 -1.6889136 -1.2054674 -1.1002872 -235.00957 0 854600 -235.00958 -235.00958 -0.18261027 -0.29796467 0.097757508 -0.34762364 -235.00958 0 854700 -235.00958 -235.00958 -0.010370625 -0.1591819 0.24875547 -0.12068545 -235.00958 0 854800 -235.00958 -235.00958 0.011698257 -0.011900513 0.051445309 -0.0044500248 -235.00958 0 854900 -235.00958 -235.00958 0.011568581 -0.033761779 0.085516701 -0.017049178 -235.00958 0 855000 -235.00958 -235.00958 0.0024469677 0.0066781291 -0.0096906641 0.010353438 -235.00958 0 855100 -235.00958 -235.00958 0.00014331673 -0.0027011507 0.00081552172 0.0023155792 -235.00958 0 855169 -235.00958 -235.00958 0.00076492449 -2.4118116e-05 -0.0065603734 0.008879265 -235.00958 0 Loop time of 17.4527 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.006543433 -235.009575737 -235.009575737 Force two-norm initial, final = 0.813413 2.47641e-05 Force max component initial, final = 0.768469 1.93897e-05 Final line search alpha, max atom move = 1 1.93897e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.584 | 15.584 | 15.584 | 0.0 | 89.29 Neigh | 0.62693 | 0.62693 | 0.62693 | 0.0 | 3.59 Comm | 0.27998 | 0.27998 | 0.27998 | 0.0 | 1.60 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.018845 | 0.018845 | 0.018845 | 0.0 | 0.11 Other | | 0.9425 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855169 -235.10047 -235.10047 -98.971454 105.39199 8.1565243 -410.46288 -235.10047 0 855200 -235.10426 -235.10426 -1.4125425 -10.486736 16.796923 -10.547815 -235.10426 0 855300 -235.10467 -235.10467 -0.34848751 -0.16768352 -0.60846987 -0.26930915 -235.10467 0 855400 -235.10468 -235.10468 -0.35012036 0.075634024 -0.56488626 -0.56110885 -235.10468 0 855500 -235.10468 -235.10468 -0.27781326 -0.26628675 -0.27398689 -0.29316614 -235.10468 0 855600 -235.10468 -235.10468 -0.42149559 -0.68563206 -0.049936207 -0.52891852 -235.10468 0 855700 -235.10468 -235.10468 -0.069059999 -0.040336642 0.025815202 -0.19265856 -235.10468 0 855800 -235.10468 -235.10468 -0.027764306 0.193669 -0.13740136 -0.13956056 -235.10468 0 855900 -235.10468 -235.10468 -0.032415995 -0.17162985 -0.26623545 0.34061732 -235.10468 0 856000 -235.10468 -235.10468 0.014234097 0.02072543 0.0084954304 0.013481431 -235.10468 0 856100 -235.10468 -235.10468 0.010294813 0.0056501086 0.0059075752 0.019326756 -235.10468 0 856124 -235.10468 -235.10468 -0.0019701186 -0.0031891168 0.0003572863 -0.0030785252 -235.10468 0 Loop time of 19.4151 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.100465645 -235.104678364 -235.104678364 Force two-norm initial, final = 0.946721 1.17292e-05 Force max component initial, final = 0.896025 6.95839e-06 Final line search alpha, max atom move = 1 6.95839e-06 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 88.17 Neigh | 0.81523 | 0.81523 | 0.81523 | 0.0 | 4.20 Comm | 0.45272 | 0.45272 | 0.45272 | 0.0 | 2.33 Output | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.09 Modify | 0.01879 | 0.01879 | 0.01879 | 0.0 | 0.10 Other | | 0.9924 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856124 -235.2076 -235.2076 -110.14167 111.92434 13.96968 -456.31902 -235.2076 0 856200 -235.21287 -235.21287 1.7087741 1.0063043 2.3022032 1.8178147 -235.21287 0 856300 -235.21295 -235.21295 -0.0038787172 0.99845273 -0.29761751 -0.71247137 -235.21295 0 856400 -235.21295 -235.21295 -0.4676794 -0.60822173 -0.35740687 -0.43740958 -235.21295 0 856500 -235.21295 -235.21295 0.2558609 0.27272742 1.4254272 -0.93057197 -235.21295 0 856600 -235.21295 -235.21295 0.0080372555 0.0048417753 0.010023092 0.0092468992 -235.21295 0 856700 -235.21295 -235.21295 0.0012480901 -0.004478921 0.0057889226 0.0024342687 -235.21295 0 856800 -235.21295 -235.21295 0.0033773855 0.0013813796 0.0068700545 0.0018807223 -235.21295 0 856900 -235.21295 -235.21295 -1.6868057e-07 -1.3990005e-07 -1.3022177e-07 -2.359199e-07 -235.21295 0 857000 -235.21295 -235.21295 -4.9119053e-08 -7.1053278e-08 -2.8719225e-08 -4.7584657e-08 -235.21295 0 857043 -235.21295 -235.21295 -1.0341669e-08 -6.7569462e-09 -2.7024205e-08 2.7561435e-09 -235.21295 0 Loop time of 18.5931 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207599499 -235.212951694 -235.212951694 Force two-norm initial, final = 1.05025 6.13249e-11 Force max component initial, final = 0.995799 5.89565e-11 Final line search alpha, max atom move = 1 5.89565e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.402 | 16.402 | 16.402 | 0.0 | 88.21 Neigh | 0.73698 | 0.73698 | 0.73698 | 0.0 | 3.96 Comm | 0.32563 | 0.32563 | 0.32563 | 0.0 | 1.75 Output | 0.016752 | 0.016752 | 0.016752 | 0.0 | 0.09 Modify | 0.0024545 | 0.0024545 | 0.0024545 | 0.0 | 0.01 Other | | 1.109 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 857043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857043 -235.32511 -235.32511 -118.90009 111.28107 21.469924 -489.45127 -235.32511 0 857100 -235.33121 -235.33121 -4.2136289 0.82888456 -2.8475371 -10.622234 -235.33121 0 857200 -235.33141 -235.33141 -0.098915194 -0.91436227 0.95611537 -0.33849868 -235.33141 0 857300 -235.33141 -235.33141 -0.16308306 -0.01498389 -0.63161147 0.15734618 -235.33141 0 857400 -235.33141 -235.33141 -1.5234276 -0.70972286 -2.5022023 -1.3583577 -235.33141 0 857500 -235.33141 -235.33141 0.10069957 0.1305503 0.1641349 0.007413511 -235.33141 0 857600 -235.33141 -235.33141 0.022267021 0.012877254 -0.032939488 0.086863297 -235.33141 0 857677 -235.33141 -235.33141 -0.0081517238 -0.014858634 -0.017128385 0.0075318467 -235.33141 0 Loop time of 13.2292 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.325108033 -235.331408774 -235.331408774 Force two-norm initial, final = 1.12279 5.26999e-05 Force max component initial, final = 1.06771 3.73532e-05 Final line search alpha, max atom move = 1 3.73532e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.507 | 11.507 | 11.507 | 0.0 | 86.98 Neigh | 0.73079 | 0.73079 | 0.73079 | 0.0 | 5.52 Comm | 0.3296 | 0.3296 | 0.3296 | 0.0 | 2.49 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.018051 | 0.018051 | 0.018051 | 0.0 | 0.14 Other | | 0.6437 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857677 -235.44883 -235.44883 -122.57826 102.62968 31.998713 -502.36318 -235.44883 0 857700 -235.45491 -235.45491 -9.5400211 -10.492791 -13.580781 -4.5464913 -235.45491 0 857800 -235.45563 -235.45563 -22.77809 -31.324839 9.0111834 -46.020613 -235.45563 0 857900 -235.45564 -235.45564 -0.72996379 -0.72200116 -0.7802436 -0.68764659 -235.45564 0 858000 -235.45564 -235.45564 -0.24098595 -0.21423852 0.10000052 -0.60871986 -235.45564 0 858100 -235.45564 -235.45564 0.15590878 0.8579856 0.071502512 -0.46176177 -235.45564 0 858200 -235.45564 -235.45564 0.28581029 0.28329652 0.45079599 0.12333836 -235.45564 0 858300 -235.45564 -235.45564 0.095253348 -0.041233582 0.24692256 0.080071063 -235.45564 0 858400 -235.45564 -235.45564 -0.052871498 -0.1482814 -0.16322223 0.15288914 -235.45564 0 858500 -235.45564 -235.45564 -0.001586402 -0.001144289 -0.0023089264 -0.0013059906 -235.45564 0 858600 -235.45564 -235.45564 -0.00018786871 0.00042232764 -0.0013797302 0.00039379647 -235.45564 0 858659 -235.45564 -235.45564 4.1066731e-05 -0.00018485497 0.00027453131 3.3523858e-05 -235.45564 0 Loop time of 19.9572 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448830817 -235.455640583 -235.455640583 Force two-norm initial, final = 1.14858 7.3065e-07 Force max component initial, final = 1.09546 5.98456e-07 Final line search alpha, max atom move = 1 5.98456e-07 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.69 | 17.69 | 17.69 | 0.0 | 88.64 Neigh | 0.74794 | 0.74794 | 0.74794 | 0.0 | 3.75 Comm | 0.43743 | 0.43743 | 0.43743 | 0.0 | 2.19 Output | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.00 Modify | 0.0029778 | 0.0029778 | 0.0029778 | 0.0 | 0.01 Other | | 1.079 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858659 -235.573 -235.573 -120.89467 83.904743 45.817543 -492.40629 -235.573 0 858700 -235.5793 -235.5793 7.0167704 10.562248 3.2260849 7.2619785 -235.5793 0 858800 -235.57969 -235.57969 1.6478919 8.249926 1.7737039 -5.079954 -235.57969 0 858900 -235.57971 -235.57971 -0.59745164 -0.42630009 -0.9588088 -0.40724604 -235.57971 0 859000 -235.57971 -235.57971 -0.038256477 0.034906443 0.46384649 -0.61352237 -235.57971 0 859100 -235.57971 -235.57971 0.0051632615 -0.065176587 0.027938475 0.052727896 -235.57971 0 859200 -235.57971 -235.57971 0.00049944942 0.00068656231 5.4326147e-05 0.00075745981 -235.57971 0 859300 -235.57971 -235.57971 -4.8717078e-07 -2.5322429e-07 -1.8222545e-06 6.1396646e-07 -235.57971 0 859346 -235.57971 -235.57971 1.1399034e-07 8.8186598e-08 1.5857543e-07 9.5208981e-08 -235.57971 0 Loop time of 14.3733 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.572998304 -235.579706435 -235.579706435 Force two-norm initial, final = 1.1219 5.60504e-10 Force max component initial, final = 1.07335 3.45547e-10 Final line search alpha, max atom move = 1 3.45547e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.397 | 12.397 | 12.397 | 0.0 | 86.25 Neigh | 0.95216 | 0.95216 | 0.95216 | 0.0 | 6.62 Comm | 0.21444 | 0.21444 | 0.21444 | 0.0 | 1.49 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0020897 | 0.0020897 | 0.0020897 | 0.0 | 0.01 Other | | 0.8072 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859346 -235.69032 -235.69032 -112.74923 54.145975 62.32537 -454.71903 -235.69032 0 859400 -235.69568 -235.69568 -24.355487 -41.095609 -25.756316 -6.2145356 -235.69568 0 859500 -235.69611 -235.69611 5.4518319 8.5973527 -3.2713549 11.029498 -235.69611 0 859600 -235.69617 -235.69617 0.29576747 0.44812205 0.55436664 -0.11518629 -235.69617 0 859700 -235.69618 -235.69618 -1.6860983 -1.6625284 -2.0284387 -1.3673278 -235.69618 0 859800 -235.69618 -235.69618 -0.055954927 -0.036869382 -0.15352081 0.022525409 -235.69618 0 859900 -235.69618 -235.69618 -0.03841368 -0.10564346 0.0010930029 -0.010690582 -235.69618 0 860000 -235.69618 -235.69618 -0.034922808 0.032763185 -0.04006406 -0.09746755 -235.69618 0 860100 -235.69618 -235.69618 -0.016772904 -0.0098256751 0.0023638583 -0.042856895 -235.69618 0 860200 -235.69618 -235.69618 0.00065114599 0.0011986306 0.0008512044 -9.6397028e-05 -235.69618 0 860300 -235.69618 -235.69618 4.6174489e-05 -8.826357e-06 0.00017876408 -3.1414257e-05 -235.69618 0 860400 -235.69618 -235.69618 -5.4339241e-07 -1.9738914e-06 3.3057198e-06 -2.9620055e-06 -235.69618 0 860500 -235.69618 -235.69618 4.015748e-08 -2.2166029e-08 7.1582046e-08 7.1056424e-08 -235.69618 0 860560 -235.69618 -235.69618 -2.4699143e-09 4.4584829e-09 -9.2420653e-10 -1.0944019e-08 -235.69618 0 Loop time of 25.4282 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.690319543 -235.696177307 -235.696177307 Force two-norm initial, final = 1.03411 2.61189e-11 Force max component initial, final = 0.990839 2.38517e-11 Final line search alpha, max atom move = 1 2.38517e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.832 | 21.832 | 21.832 | 0.0 | 85.86 Neigh | 1.6484 | 1.6484 | 1.6484 | 0.0 | 6.48 Comm | 0.66521 | 0.66521 | 0.66521 | 0.0 | 2.62 Output | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.00 Modify | 0.003433 | 0.003433 | 0.003433 | 0.0 | 0.01 Other | | 1.278 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 246 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860560 -235.79244 -235.79244 -97.499058 14.46923 81.813183 -388.77959 -235.79244 0 860600 -235.79655 -235.79655 -2.6647266 -4.2707224 -4.4084691 0.68501165 -235.79655 0 860700 -235.79679 -235.79679 -0.28798565 -2.783246 0.44669565 1.4725934 -235.79679 0 860800 -235.7968 -235.7968 0.37352437 -0.022515728 0.89148942 0.25159942 -235.7968 0 860900 -235.7968 -235.7968 0.1691315 -0.60493144 0.33449727 0.77782867 -235.7968 0 861000 -235.7968 -235.7968 -0.012324124 -0.0023698159 -0.012760562 -0.021841994 -235.7968 0 861100 -235.7968 -235.7968 -0.00020321031 -0.00060084858 -5.9115746e-05 5.0333391e-05 -235.7968 0 861200 -235.7968 -235.7968 -1.1055843e-06 -9.6877916e-07 -2.5061377e-07 -2.0973601e-06 -235.7968 0 861276 -235.7968 -235.7968 -4.2695196e-08 -3.0805092e-07 -5.657061e-07 7.4567143e-07 -235.7968 0 Loop time of 14.8573 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 = -235.792437299 -235.796799544 -235.796799544 Force two-norm initial, final = 0.889522 2.15191e-09 Force max component initial, final = 0.846885 1.6246e-09 Final line search alpha, max atom move = 1 1.6246e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.827 | 12.827 | 12.827 | 0.0 | 86.33 Neigh | 0.87367 | 0.87367 | 0.87367 | 0.0 | 5.88 Comm | 0.33737 | 0.33737 | 0.33737 | 0.0 | 2.27 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 0.01 Other | | 0.817 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 123 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 : 861276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861276 -235.87123 -235.87123 -75.214386 -31.970182 101.6868 -295.35978 -235.87123 0 861300 -235.87349 -235.87349 -17.665518 -25.28644 -8.3507111 -19.359404 -235.87349 0 861400 -235.87378 -235.87378 -0.071851246 3.6335826 -2.7976445 -1.0514917 -235.87378 0 861500 -235.8738 -235.8738 -0.3330293 1.6511501 -0.66630053 -1.9839374 -235.8738 0 861600 -235.8738 -235.8738 -0.47194008 -0.60879553 0.0033251602 -0.81034987 -235.8738 0 861700 -235.8738 -235.8738 -0.016237636 -0.042256695 -0.023704366 0.017248154 -235.8738 0 861800 -235.8738 -235.8738 -0.017648112 -0.042492079 -0.09054503 0.080092774 -235.8738 0 861900 -235.8738 -235.8738 0.00078906414 0.00055161518 -0.0026698412 0.0044854184 -235.8738 0 861957 -235.8738 -235.8738 -0.00017887462 0.00019861388 -3.6788954e-05 -0.00069844879 -235.8738 0 Loop time of 13.9552 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.871227878 -235.873799333 -235.873799333 Force two-norm initial, final = 0.701473 2.35871e-06 Force max component initial, final = 0.643216 1.52126e-06 Final line search alpha, max atom move = 1 1.52126e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 87.60 Neigh | 0.70515 | 0.70515 | 0.70515 | 0.0 | 5.05 Comm | 0.25785 | 0.25785 | 0.25785 | 0.0 | 1.85 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 0.01 Other | | 0.7655 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 861957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861957 -235.92064 -235.92064 -47.301209 -81.120159 122.06023 -182.8437 -235.92064 0 862000 -235.92162 -235.92162 2.1902385 1.9187647 2.0099241 2.6420268 -235.92162 0 862100 -235.92168 -235.92168 -0.03744998 1.0325995 -0.4490289 -0.69592053 -235.92168 0 862200 -235.92168 -235.92168 0.33899553 0.22541507 0.49555179 0.29601972 -235.92168 0 862300 -235.92168 -235.92168 -0.36471969 0.011351711 -0.51657242 -0.58893837 -235.92168 0 862400 -235.92168 -235.92168 0.068374084 0.01353378 0.041812771 0.1497757 -235.92168 0 862500 -235.92168 -235.92168 0.073002176 0.030972532 0.060760663 0.12727333 -235.92168 0 862600 -235.92168 -235.92168 -0.011499265 -0.013777454 -0.00083197938 -0.019888362 -235.92168 0 862700 -235.92168 -235.92168 -3.5292938e-05 0.00028427574 -0.0003063983 -8.3756253e-05 -235.92168 0 862800 -235.92168 -235.92168 -2.6247617e-05 -2.3661735e-05 -2.6631287e-05 -2.8449828e-05 -235.92168 0 862900 -235.92168 -235.92168 -5.2808379e-08 3.5381264e-07 -3.2398219e-07 -1.8825558e-07 -235.92168 0 863000 -235.92168 -235.92168 2.0265323e-08 5.9504153e-08 3.3748781e-08 -3.2456966e-08 -235.92168 0 863042 -235.92168 -235.92168 1.1394325e-09 5.7978535e-11 1.7004816e-09 1.6598373e-09 -235.92168 0 Loop time of 21.4614 on 1 procs for 1085 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.920638074 -235.921677212 -235.921677212 Force two-norm initial, final = 0.519656 5.40915e-12 Force max component initial, final = 0.398108 3.70129e-12 Final line search alpha, max atom move = 1 3.70129e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.332 | 19.332 | 19.332 | 0.0 | 90.08 Neigh | 0.35984 | 0.35984 | 0.35984 | 0.0 | 1.68 Comm | 0.47167 | 0.47167 | 0.47167 | 0.0 | 2.20 Output | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.00 Modify | 0.035367 | 0.035367 | 0.035367 | 0.0 | 0.16 Other | | 1.262 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863042 -235.93849 -235.93849 -17.310489 -126.24039 138.34705 -64.038119 -235.93849 0 863100 -235.9387 -235.9387 -0.87092217 -1.7107491 -0.72766708 -0.17435036 -235.9387 0 863200 -235.9387 -235.9387 -0.017171302 -0.29619292 0.37585685 -0.13117784 -235.9387 0 863300 -235.9387 -235.9387 -0.35263523 -0.36850782 -0.18937073 -0.50002714 -235.9387 0 863400 -235.9387 -235.9387 -0.042981494 -0.0722883 -0.039980938 -0.016675245 -235.9387 0 863500 -235.9387 -235.9387 0.037532136 0.10969931 0.01647821 -0.01358111 -235.9387 0 863600 -235.9387 -235.9387 0.02645089 0.039808169 0.0019719896 0.037572512 -235.9387 0 863700 -235.9387 -235.9387 0.012215752 0.022546358 0.012932418 0.0011684804 -235.9387 0 863800 -235.9387 -235.9387 -0.0023116703 -0.025764937 -0.015516658 0.034346585 -235.9387 0 863900 -235.9387 -235.9387 -8.4028016e-06 2.1287056e-05 0.0001286443 -0.00017513976 -235.9387 0 864000 -235.9387 -235.9387 -1.6746726e-06 -8.0497657e-06 -1.831006e-05 2.1335808e-05 -235.9387 0 864100 -235.9387 -235.9387 -2.5107236e-08 2.8592042e-07 -3.260555e-07 -3.5186633e-08 -235.9387 0 864200 -235.9387 -235.9387 4.0854417e-09 4.4500265e-09 5.0137406e-09 2.792558e-09 -235.9387 0 864226 -235.9387 -235.9387 -1.7801435e-09 -1.0680081e-09 -2.9634075e-09 -1.309015e-09 -235.9387 0 Loop time of 23.2748 on 1 procs for 1184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.938488201 -235.938704422 -235.938704422 Force two-norm initial, final = 0.432625 9.43134e-12 Force max component initial, final = 0.301189 6.44964e-12 Final line search alpha, max atom move = 1 6.44964e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.386 | 21.386 | 21.386 | 0.0 | 91.89 Neigh | 0.20322 | 0.20322 | 0.20322 | 0.0 | 0.87 Comm | 0.52177 | 0.52177 | 0.52177 | 0.0 | 2.24 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.0034168 | 0.0034168 | 0.0034168 | 0.0 | 0.01 Other | | 1.16 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 864226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864226 -235.92726 -235.92726 10.626523 -161.63807 148.54477 44.972873 -235.92726 0 864300 -235.92744 -235.92744 -0.31718374 -0.10369142 1.6716301 -2.5194899 -235.92744 0 864400 -235.92744 -235.92744 -0.1684956 -0.7426511 -0.00088374106 0.23804803 -235.92744 0 864500 -235.92744 -235.92744 0.13359982 0.086834506 0.22717222 0.086792735 -235.92744 0 864600 -235.92744 -235.92744 -0.095454563 -0.013311989 -0.27870923 0.0056575327 -235.92744 0 864700 -235.92744 -235.92744 -0.067853014 -0.15011226 -0.071657152 0.018210364 -235.92744 0 864800 -235.92744 -235.92744 -0.051048107 -0.10127178 -0.10935403 0.057481487 -235.92744 0 864900 -235.92744 -235.92744 -0.038902575 -0.083914033 -0.07147172 0.038678029 -235.92744 0 865000 -235.92744 -235.92744 0.034113279 0.033909244 0.035302107 0.033128487 -235.92744 0 865100 -235.92744 -235.92744 -0.0026731312 -0.0027561898 0.021417313 -0.026680516 -235.92744 0 865200 -235.92744 -235.92744 -0.019360935 -0.0071540625 -0.026416536 -0.024512207 -235.92744 0 865300 -235.92744 -235.92744 9.1883608e-05 -0.001308779 -0.00050590561 0.0020903354 -235.92744 0 865400 -235.92744 -235.92744 0.00015952948 -0.0001852547 0.0020706977 -0.0014068546 -235.92744 0 865500 -235.92744 -235.92744 1.9354594e-09 -4.6966491e-08 3.3920948e-09 4.9380775e-08 -235.92744 0 865576 -235.92744 -235.92744 2.4257607e-07 3.4162391e-07 2.0812196e-07 1.7798235e-07 -235.92744 0 Loop time of 26.3771 on 1 procs for 1350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.927260948 -235.927437839 -235.927437839 Force two-norm initial, final = 0.488684 1.03264e-09 Force max component initial, final = 0.35188 7.43938e-10 Final line search alpha, max atom move = 1 7.43938e-10 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.418 | 24.418 | 24.418 | 0.0 | 92.57 Neigh | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.40 Comm | 0.37056 | 0.37056 | 0.37056 | 0.0 | 1.40 Output | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.00 Modify | 0.0037546 | 0.0037546 | 0.0037546 | 0.0 | 0.01 Other | | 1.478 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865576 -235.89324 -235.89324 33.853608 -183.3921 150.61404 134.33888 -235.89324 0 865600 -235.89381 -235.89381 14.320015 4.1882042 19.611253 19.160589 -235.89381 0 865700 -235.89387 -235.89387 -1.097684 -0.76130987 -1.5725896 -0.95915271 -235.89387 0 865800 -235.89387 -235.89387 0.31625468 0.59110074 0.75594347 -0.39828018 -235.89387 0 865900 -235.89387 -235.89387 0.25381121 0.063661373 0.12088605 0.57688621 -235.89387 0 866000 -235.89387 -235.89387 0.10964177 0.22155693 -0.089554892 0.19692327 -235.89387 0 866100 -235.89387 -235.89387 -0.076629968 0.004276397 -0.063950578 -0.17021572 -235.89387 0 866200 -235.89387 -235.89387 -0.019548248 0.00077785249 0.0035588527 -0.062981449 -235.89387 0 866300 -235.89387 -235.89387 0.0042864742 0.0055358778 0.0061603552 0.0011631896 -235.89387 0 866400 -235.89387 -235.89387 -0.00018376147 -0.00025420835 -0.0002897119 -7.3641474e-06 -235.89387 0 866500 -235.89387 -235.89387 -7.9245605e-06 -1.0729298e-06 -1.4371084e-05 -8.3296678e-06 -235.89387 0 866542 -235.89387 -235.89387 -3.6034021e-06 -1.5303453e-05 1.3941946e-05 -9.4486992e-06 -235.89387 0 Loop time of 19.2521 on 1 procs for 966 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.893243865 -235.893871134 -235.893871134 Force two-norm initial, final = 0.59808 4.97865e-08 Force max component initial, final = 0.399248 3.33302e-08 Final line search alpha, max atom move = 1 3.33302e-08 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.082 | 17.082 | 17.082 | 0.0 | 88.73 Neigh | 0.57952 | 0.57952 | 0.57952 | 0.0 | 3.01 Comm | 0.39597 | 0.39597 | 0.39597 | 0.0 | 2.06 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.035217 | 0.035217 | 0.035217 | 0.0 | 0.18 Other | | 1.159 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866542 -235.84462 -235.84462 49.670097 -190.27273 144.79858 194.48444 -235.84462 0 866600 -235.84573 -235.84573 -8.9718968 -0.40956643 -23.826256 -2.6798678 -235.84573 0 866700 -235.84576 -235.84576 -0.14609141 -0.1479609 -0.057686156 -0.23262718 -235.84576 0 866800 -235.84576 -235.84576 -0.064400389 -0.065299155 0.088638169 -0.21654018 -235.84576 0 866900 -235.84576 -235.84576 0.00040728216 -0.014873402 0.013005535 0.0030897138 -235.84576 0 867000 -235.84576 -235.84576 2.2587915e-07 1.0830415e-05 -1.2804842e-05 2.6520644e-06 -235.84576 0 867100 -235.84576 -235.84576 2.3914902e-09 1.7955364e-08 -1.3654918e-08 2.8740245e-09 -235.84576 0 867121 -235.84576 -235.84576 -5.3422556e-09 -4.1732585e-09 -6.0610333e-09 -5.792475e-09 -235.84576 0 Loop time of 11.6947 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 = -235.844615178 -235.84575538 -235.84575538 Force two-norm initial, final = 0.678907 3.40186e-11 Force max component initial, final = 0.423436 1.31947e-11 Final line search alpha, max atom move = 1 1.31947e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 87.90 Neigh | 0.48173 | 0.48173 | 0.48173 | 0.0 | 4.12 Comm | 0.2474 | 0.2474 | 0.2474 | 0.0 | 2.12 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.15 Other | | 0.668 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867121 -235.78955 -235.78955 55.794226 -184.36901 131.61635 220.13535 -235.78955 0 867200 -235.79094 -235.79094 -4.6043699 -7.5102765 -3.273063 -3.0297702 -235.79094 0 867300 -235.79096 -235.79096 -0.17995266 -0.26281922 -0.23358183 -0.043456911 -235.79096 0 867400 -235.79096 -235.79096 -0.14511712 -0.45100732 -0.45855728 0.47421326 -235.79096 0 867500 -235.79096 -235.79096 0.037949065 0.026308745 -0.1174391 0.20497755 -235.79096 0 867600 -235.79096 -235.79096 -0.040907941 0.054831326 -0.041546436 -0.13600871 -235.79096 0 867700 -235.79096 -235.79096 -0.012101051 -0.0077190851 0.049102644 -0.077686713 -235.79096 0 867800 -235.79096 -235.79096 -0.015627099 0.010552859 -0.011013529 -0.046420626 -235.79096 0 867900 -235.79096 -235.79096 0.0007645858 0.0062087929 -0.0017930128 -0.0021220226 -235.79096 0 867991 -235.79096 -235.79096 -6.0146137e-07 -5.229276e-07 -6.5080344e-07 -6.3065309e-07 -235.79096 0 Loop time of 17.439 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.789554052 -235.790963116 -235.790963116 Force two-norm initial, final = 0.697708 2.50038e-09 Force max component initial, final = 0.479342 1.41703e-09 Final line search alpha, max atom move = 1 1.41703e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.493 | 15.493 | 15.493 | 0.0 | 88.84 Neigh | 0.62828 | 0.62828 | 0.62828 | 0.0 | 3.60 Comm | 0.4752 | 0.4752 | 0.4752 | 0.0 | 2.72 Output | 0.016713 | 0.016713 | 0.016713 | 0.0 | 0.10 Modify | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.01 Other | | 0.8236 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 867991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867991 -235.73506 -235.73506 56.523699 -166.12034 113.83621 221.85523 -235.73506 0 868000 -235.73613 -235.73613 26.34339 65.625933 -24.142056 37.546292 -235.73613 0 868100 -235.73643 -235.73643 -0.2238907 -0.34527356 -0.094401158 -0.23199738 -235.73643 0 868200 -235.73643 -235.73643 0.39751922 0.38981305 0.12503656 0.67770804 -235.73643 0 868300 -235.73643 -235.73643 -0.15075182 -0.26299802 -0.14717193 -0.042085506 -235.73643 0 868400 -235.73643 -235.73643 0.080897362 0.34288203 -0.0086094639 -0.091580479 -235.73643 0 868500 -235.73643 -235.73643 -0.0077376255 -0.0083195317 -0.0032412599 -0.011652085 -235.73643 0 868600 -235.73643 -235.73643 0.012144605 0.0036738116 0.014019589 0.018740414 -235.73643 0 868687 -235.73643 -235.73643 -0.0088752322 -0.012852073 -0.0087757545 -0.004997869 -235.73643 0 Loop time of 13.7759 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.735057355 -235.736431116 -235.736431116 Force two-norm initial, final = 0.662869 3.80068e-05 Force max component initial, final = 0.483154 2.80003e-05 Final line search alpha, max atom move = 1 2.80003e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.441 | 12.441 | 12.441 | 0.0 | 90.31 Neigh | 0.3424 | 0.3424 | 0.3424 | 0.0 | 2.49 Comm | 0.34817 | 0.34817 | 0.34817 | 0.0 | 2.53 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.01 Other | | 0.642 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 868687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868687 -235.68659 -235.68659 51.396441 -137.70658 92.801364 199.09454 -235.68659 0 868700 -235.68747 -235.68747 -48.43313 1.2364965 -9.9762568 -136.55963 -235.68747 0 868800 -235.68767 -235.68767 -1.0146634 -0.53375658 -3.1969936 0.68676003 -235.68767 0 868900 -235.68768 -235.68768 0.34056296 0.024559083 0.90734686 0.089782938 -235.68768 0 869000 -235.68768 -235.68768 0.27206596 0.050896481 0.14228774 0.62301366 -235.68768 0 869100 -235.68768 -235.68768 -0.063431721 -0.12568191 0.043600625 -0.10821387 -235.68768 0 869200 -235.68768 -235.68768 0.0019090085 0.023031607 -0.01355185 -0.003752732 -235.68768 0 869300 -235.68768 -235.68768 0.0016195686 0.0011178525 0.0028636595 0.00087719368 -235.68768 0 869400 -235.68768 -235.68768 -0.0051392388 -0.0027069919 -0.0077009096 -0.0050098148 -235.68768 0 869500 -235.68768 -235.68768 1.8005275e-06 1.9925313e-06 1.6342603e-06 1.7747909e-06 -235.68768 0 869509 -235.68768 -235.68768 -1.1481186e-07 -9.097671e-07 6.0131259e-07 -3.598106e-08 -235.68768 0 Loop time of 16.3972 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.686588279 -235.687676654 -235.687676654 Force two-norm initial, final = 0.574246 2.48862e-09 Force max component initial, final = 0.433648 1.98223e-09 Final line search alpha, max atom move = 1 1.98223e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.678 | 14.678 | 14.678 | 0.0 | 89.52 Neigh | 0.49556 | 0.49556 | 0.49556 | 0.0 | 3.02 Comm | 0.34418 | 0.34418 | 0.34418 | 0.0 | 2.10 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.01 Other | | 0.8766 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869509 -235.64806 -235.64806 40.097316 -106.98934 69.195483 158.08581 -235.64806 0 869600 -235.64874 -235.64874 1.6008009 5.8981871 -0.40470521 -0.69107917 -235.64874 0 869700 -235.64875 -235.64875 0.18958662 -0.14146442 -0.2354271 0.94565137 -235.64875 0 869800 -235.64875 -235.64875 0.0063537854 -0.60353341 0.027783861 0.5948109 -235.64875 0 869900 -235.64875 -235.64875 -0.019285457 -0.011118585 -0.05696095 0.010223164 -235.64875 0 869975 -235.64875 -235.64875 -0.0042139629 -0.0043186823 -0.0043455516 -0.0039776547 -235.64875 0 Loop time of 9.37726 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 = -235.648058661 -235.648747601 -235.648747601 Force two-norm initial, final = 0.450068 2.07675e-05 Force max component initial, final = 0.344373 9.46646e-06 Final line search alpha, max atom move = 1 9.46646e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3659 | 8.3659 | 8.3659 | 0.0 | 89.21 Neigh | 0.37395 | 0.37395 | 0.37395 | 0.0 | 3.99 Comm | 0.22032 | 0.22032 | 0.22032 | 0.0 | 2.35 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.01 Other | | 0.4155 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869975 -235.62203 -235.62203 26.890343 -71.256271 45.137379 106.78992 -235.62203 0 870000 -235.62231 -235.62231 0.7735103 0.31467555 0.25654047 1.7493149 -235.62231 0 870100 -235.62235 -235.62235 0.25148163 0.54754841 -0.71601449 0.92291096 -235.62235 0 870200 -235.62235 -235.62235 -0.41423814 -0.8397114 -0.55248839 0.14948537 -235.62235 0 870300 -235.62235 -235.62235 0.035640666 0.21591594 -0.39684594 0.287852 -235.62235 0 870400 -235.62235 -235.62235 -0.0075767415 0.014756878 -0.03079065 -0.0066964525 -235.62235 0 870500 -235.62235 -235.62235 8.9013823e-05 -0.0038825652 0.0043377642 -0.00018815753 -235.62235 0 870600 -235.62235 -235.62235 3.0318932e-05 0.00010219925 -4.2971754e-05 3.1729301e-05 -235.62235 0 870666 -235.62235 -235.62235 1.4480472e-06 -8.0031521e-06 9.9274779e-06 2.4198158e-06 -235.62235 0 Loop time of 13.7145 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.62203201 -235.622350499 -235.622350499 Force two-norm initial, final = 0.30183 2.85612e-08 Force max component initial, final = 0.232655 2.16285e-08 Final line search alpha, max atom move = 1 2.16285e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.253 | 12.253 | 12.253 | 0.0 | 89.35 Neigh | 0.33427 | 0.33427 | 0.33427 | 0.0 | 2.44 Comm | 0.24233 | 0.24233 | 0.24233 | 0.0 | 1.77 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0019345 | 0.0019345 | 0.0019345 | 0.0 | 0.01 Other | | 0.8824 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 870666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870666 -235.61006 -235.61006 12.354064 -32.272875 20.138675 49.196393 -235.61006 0 870700 -235.61013 -235.61013 -1.4818741 -1.2663122 -1.4814168 -1.6978932 -235.61013 0 870800 -235.61013 -235.61013 0.23350669 0.1798418 0.13187036 0.38880792 -235.61013 0 870900 -235.61013 -235.61013 0.23638609 0.42180569 -0.1427706 0.43012317 -235.61013 0 871000 -235.61013 -235.61013 -0.20739825 -0.22210492 -0.41572577 0.015635946 -235.61013 0 871100 -235.61013 -235.61013 -0.024903185 -0.010244416 0.14084431 -0.20530945 -235.61013 0 871200 -235.61013 -235.61013 -0.012779081 -0.012067996 -0.021752679 -0.0045165695 -235.61013 0 871300 -235.61013 -235.61013 0.00084518673 -0.0027743671 0.0017202218 0.0035897055 -235.61013 0 871400 -235.61013 -235.61013 -2.0659847e-06 0.00053977423 -0.00059251017 4.6537982e-05 -235.61013 0 871498 -235.61013 -235.61013 -1.3637149e-07 -1.1589823e-07 -1.4043151e-07 -1.5278474e-07 -235.61013 0 Loop time of 16.2891 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.610058504 -235.610132465 -235.610132465 Force two-norm initial, final = 0.138219 6.26793e-10 Force max component initial, final = 0.107188 3.32878e-10 Final line search alpha, max atom move = 1 3.32878e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.855 | 14.855 | 14.855 | 0.0 | 91.19 Neigh | 0.14339 | 0.14339 | 0.14339 | 0.0 | 0.88 Comm | 0.475 | 0.475 | 0.475 | 0.0 | 2.92 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0024986 | 0.0024986 | 0.0024986 | 0.0 | 0.02 Other | | 0.813 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871498 -235.61278 -235.61278 -2.9247279 6.4722165 -4.1166129 -11.129787 -235.61278 0 871500 -235.61278 -235.61278 -3.2244335 -5.9370972 -2.781365 -0.95483821 -235.61278 0 871600 -235.61279 -235.61279 -0.32099367 -0.084029189 -0.19974455 -0.67920727 -235.61279 0 871700 -235.61279 -235.61279 -0.21024125 -0.21505749 -0.20552109 -0.21014517 -235.61279 0 871800 -235.61279 -235.61279 -0.21031667 -0.22345068 -0.18564677 -0.22185256 -235.61279 0 871900 -235.61279 -235.61279 -0.11834233 -0.16461602 -0.12871015 -0.061700824 -235.61279 0 872000 -235.61279 -235.61279 0.077046302 0.1053702 0.018338904 0.10742981 -235.61279 0 872100 -235.61279 -235.61279 0.071462655 0.081286812 0.037523196 0.095577958 -235.61279 0 872200 -235.61279 -235.61279 0.021298825 0.02949443 0.018237976 0.01616407 -235.61279 0 872300 -235.61279 -235.61279 -0.00092395638 -0.00027759024 -0.0028944536 0.00040017465 -235.61279 0 872400 -235.61279 -235.61279 2.4442162e-07 -4.3917558e-06 3.631154e-06 1.4938667e-06 -235.61279 0 872496 -235.61279 -235.61279 3.5532976e-12 -4.0515809e-10 2.2489222e-09 -1.8331042e-09 -235.61279 0 Loop time of 19.3905 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.612783437 -235.612794102 -235.612794102 Force two-norm initial, final = 0.0312137 1.24638e-11 Force max component initial, final = 0.0242502 4.90005e-12 Final line search alpha, max atom move = 1 4.90005e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 17.846 | 17.846 | 0.0 | 92.03 Neigh | 0.081126 | 0.081126 | 0.081126 | 0.0 | 0.42 Comm | 0.55087 | 0.55087 | 0.55087 | 0.0 | 2.84 Output | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.00 Modify | 0.035606 | 0.035606 | 0.035606 | 0.0 | 0.18 Other | | 0.8766 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 872496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872496 -235.63004 -235.63004 -17.644884 45.085229 -28.22374 -69.796141 -235.63004 0 872500 -235.63011 -235.63011 35.366432 82.682375 -7.7346383 31.151559 -235.63011 0 872600 -235.63018 -235.63018 0.08491173 0.59598799 0.080848816 -0.42210161 -235.63018 0 872700 -235.63018 -235.63018 0.24495178 0.32192595 -0.21886971 0.63179909 -235.63018 0 872800 -235.63018 -235.63018 -0.23937877 -0.12993363 0.17196092 -0.76016359 -235.63018 0 872900 -235.63018 -235.63018 -0.0055753699 -0.024217363 -0.0079861619 0.015477415 -235.63018 0 873000 -235.63018 -235.63018 4.4929631e-06 0.00015721166 -0.00081084337 0.0006671106 -235.63018 0 873100 -235.63018 -235.63018 -0.00029624942 -0.001466185 0.00041737131 0.00016006547 -235.63018 0 873127 -235.63018 -235.63018 -7.3996675e-06 -3.7982766e-05 1.1402121e-05 4.3816426e-06 -235.63018 0 Loop time of 12.4606 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 = -235.630040544 -235.630180987 -235.630180987 Force two-norm initial, final = 0.194753 9.46569e-08 Force max component initial, final = 0.152074 8.27491e-08 Final line search alpha, max atom move = 1 8.27491e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.236 | 11.236 | 11.236 | 0.0 | 90.17 Neigh | 0.2032 | 0.2032 | 0.2032 | 0.0 | 1.63 Comm | 0.20363 | 0.20363 | 0.20363 | 0.0 | 1.63 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.02 Other | | 0.8152 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873127 -235.66083 -235.66083 -31.55898 81.187469 -51.948945 -123.91547 -235.66083 0 873200 -235.66126 -235.66126 -1.0209816 -0.6320083 -0.35797263 -2.072964 -235.66126 0 873300 -235.66126 -235.66126 0.39827339 0.60829743 -0.040601118 0.62712384 -235.66126 0 873400 -235.66126 -235.66126 -0.072850166 -0.17120747 -0.14466223 0.097319193 -235.66126 0 873500 -235.66126 -235.66126 -0.018248343 -0.032784151 -0.021944187 -1.6690362e-05 -235.66126 0 873600 -235.66126 -235.66126 -3.8060148e-05 -2.2422278e-05 -0.00010686948 1.511131e-05 -235.66126 0 873657 -235.66126 -235.66126 1.193599e-05 2.7703749e-06 7.1608795e-06 2.5876717e-05 -235.66126 0 Loop time of 10.6483 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.66083123 -235.661263553 -235.661263553 Force two-norm initial, final = 0.348087 1.04529e-07 Force max component initial, final = 0.269978 5.6381e-08 Final line search alpha, max atom move = 1 5.6381e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4677 | 9.4677 | 9.4677 | 0.0 | 88.91 Neigh | 0.40439 | 0.40439 | 0.40439 | 0.0 | 3.80 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 1.52 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.01 Other | | 0.6129 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 873657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873657 -235.70324 -235.70324 -42.889743 114.51317 -74.523191 -168.65921 -235.70324 0 873700 -235.704 -235.704 3.0806567 9.2461075 -1.1259075 1.1217701 -235.704 0 873800 -235.70405 -235.70405 0.50425697 0.56448885 0.37042606 0.577856 -235.70405 0 873900 -235.70405 -235.70405 -0.26223951 0.44167619 -0.57791622 -0.6504785 -235.70405 0 874000 -235.70405 -235.70405 -0.51669698 -0.56219271 -0.83106274 -0.15683549 -235.70405 0 874100 -235.70405 -235.70405 -0.039505319 -0.050277444 0.0068954171 -0.075133929 -235.70405 0 874200 -235.70405 -235.70405 -0.016335767 -0.019155881 -0.040011627 0.010160208 -235.70405 0 874300 -235.70405 -235.70405 0.016288378 0.0055417208 -0.01064873 0.053972142 -235.70405 0 874400 -235.70405 -235.70405 -0.0012445189 -0.00054677147 -0.00044623501 -0.0027405502 -235.70405 0 874500 -235.70405 -235.70405 -0.0010512396 -0.00075398219 -0.00060019759 -0.0017995389 -235.70405 0 874600 -235.70405 -235.70405 -2.1693097e-06 -2.8619174e-06 -1.12157e-06 -2.5244419e-06 -235.70405 0 874617 -235.70405 -235.70405 -1.785992e-05 -1.1719825e-05 -2.9553046e-05 -1.2306889e-05 -235.70405 0 Loop time of 19.1486 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.703243066 -235.704054373 -235.704054373 Force two-norm initial, final = 0.480999 7.45851e-08 Force max component initial, final = 0.367431 6.43816e-08 Final line search alpha, max atom move = 1 6.43816e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.066 | 17.066 | 17.066 | 0.0 | 89.12 Neigh | 0.63712 | 0.63712 | 0.63712 | 0.0 | 3.33 Comm | 0.42584 | 0.42584 | 0.42584 | 0.0 | 2.22 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.019131 | 0.019131 | 0.019131 | 0.0 | 0.10 Other | | 1 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 874617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874617 -235.75422 -235.75422 -51.335978 142.43959 -96.299471 -200.14805 -235.75422 0 874700 -235.75539 -235.75539 1.3490393 4.1851598 -0.39453292 0.25649096 -235.75539 0 874800 -235.7554 -235.7554 0.036511703 -0.28364873 0.24799625 0.14518758 -235.7554 0 874900 -235.7554 -235.7554 0.13111235 0.24234879 0.64984942 -0.49886117 -235.7554 0 875000 -235.7554 -235.7554 0.036605091 0.045353047 0.13588516 -0.071422932 -235.7554 0 875082 -235.7554 -235.7554 0.0012066617 0.00068015717 -0.0079915302 0.010931358 -235.7554 0 Loop time of 9.49151 on 1 procs for 465 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.754224767 -235.755396319 -235.755396319 Force two-norm initial, final = 0.584284 5.10824e-05 Force max component initial, final = 0.435981 2.38137e-05 Final line search alpha, max atom move = 1 2.38137e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.311 | 8.311 | 8.311 | 0.0 | 87.56 Neigh | 0.45567 | 0.45567 | 0.45567 | 0.0 | 4.80 Comm | 0.22266 | 0.22266 | 0.22266 | 0.0 | 2.35 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.01 Other | | 0.5006 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 875082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875082 -235.8094 -235.8094 -54.664364 166.05454 -115.23314 -214.81449 -235.8094 0 875100 -235.81055 -235.81055 6.5144003 6.9233146 3.0708962 9.5489901 -235.81055 0 875200 -235.81076 -235.81076 -0.31490268 -2.2517652 2.2000275 -0.8929704 -235.81076 0 875300 -235.81077 -235.81077 0.13357343 0.28179468 0.054009275 0.064916339 -235.81077 0 875400 -235.81077 -235.81077 0.50896497 0.57988075 1.0581426 -0.11112847 -235.81077 0 875500 -235.81077 -235.81077 0.029641266 0.094394617 -0.022120386 0.016649566 -235.81077 0 875600 -235.81077 -235.81077 0.058340021 0.057393373 0.087681032 0.029945659 -235.81077 0 875700 -235.81077 -235.81077 -0.013005213 -0.015771791 -0.0094844811 -0.013759368 -235.81077 0 875800 -235.81077 -235.81077 -0.016522636 -0.030641324 -0.0015231472 -0.017403438 -235.81077 0 875900 -235.81077 -235.81077 -0.000177856 -0.00011858504 -0.00020855385 -0.0002064291 -235.81077 0 876000 -235.81077 -235.81077 -8.9395481e-07 -1.0740175e-06 -9.4326398e-07 -6.6458294e-07 -235.81077 0 876100 -235.81077 -235.81077 7.5463054e-09 1.2849117e-08 1.1625087e-08 -1.8352872e-09 -235.81077 0 876161 -235.81077 -235.81077 -5.4289429e-09 -6.988276e-09 -9.9199715e-09 6.2141888e-10 -235.81077 0 Loop time of 21.4699 on 1 procs for 1079 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.809396366 -235.810772381 -235.810772381 Force two-norm initial, final = 0.652246 2.69683e-11 Force max component initial, final = 0.467863 2.16063e-11 Final line search alpha, max atom move = 1 2.16063e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.234 | 19.234 | 19.234 | 0.0 | 89.58 Neigh | 0.56237 | 0.56237 | 0.56237 | 0.0 | 2.62 Comm | 0.44004 | 0.44004 | 0.44004 | 0.0 | 2.05 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.0033078 | 0.0033078 | 0.0033078 | 0.0 | 0.02 Other | | 1.23 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 876161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876161 -235.86284 -235.86284 -52.371968 180.1307 -131.01304 -206.23357 -235.86284 0 876200 -235.86408 -235.86408 -12.835553 -25.941967 -2.9836508 -9.5810407 -235.86408 0 876300 -235.86415 -235.86415 0.37301018 1.9957452 0.34018801 -1.2169027 -235.86415 0 876400 -235.86415 -235.86415 0.47449787 0.13394391 0.34103945 0.94851024 -235.86415 0 876500 -235.86415 -235.86415 0.10862552 -0.39064131 0.20083629 0.51568159 -235.86415 0 876600 -235.86415 -235.86415 -0.053049115 0.1052461 -0.50770939 0.24331595 -235.86415 0 876700 -235.86415 -235.86415 0.0027837036 -0.03028375 -0.022340071 0.060974932 -235.86415 0 876800 -235.86415 -235.86415 0.00045535073 0.00074600335 -0.00038089179 0.0010009406 -235.86415 0 876900 -235.86415 -235.86415 -1.3826623e-05 -6.7253584e-06 -4.9096907e-05 1.4342396e-05 -235.86415 0 876999 -235.86415 -235.86415 -5.353732e-08 -2.6666656e-08 -7.302023e-08 -6.0925073e-08 -235.86415 0 Loop time of 16.8304 on 1 procs for 838 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.862843235 -235.864152045 -235.864152045 Force two-norm initial, final = 0.669934 2.16105e-10 Force max component initial, final = 0.44911 1.59027e-10 Final line search alpha, max atom move = 1 1.59027e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.097 | 15.097 | 15.097 | 0.0 | 89.70 Neigh | 0.48658 | 0.48658 | 0.48658 | 0.0 | 2.89 Comm | 0.35494 | 0.35494 | 0.35494 | 0.0 | 2.11 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.018852 | 0.018852 | 0.018852 | 0.0 | 0.11 Other | | 0.8722 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876999 -235.90722 -235.90722 -43.378543 183.44947 -142.26151 -171.32359 -235.90722 0 877000 -235.90736 -235.90736 35.982433 59.255671 -4.9289008 53.620528 -235.90736 0 877100 -235.90816 -235.90816 0.97857111 3.93088 -0.12960051 -0.86556616 -235.90816 0 877200 -235.90817 -235.90817 -0.12705714 0.090191608 -0.31943494 -0.15192808 -235.90817 0 877300 -235.90817 -235.90817 0.13548535 0.082341377 -0.42187039 0.74598506 -235.90817 0 877400 -235.90817 -235.90817 -0.054905826 -0.18806024 -0.00065214679 0.023994914 -235.90817 0 877500 -235.90817 -235.90817 -0.0028841982 -0.01105488 0.019789585 -0.0173873 -235.90817 0 877600 -235.90817 -235.90817 0.013326314 0.0091385495 0.018124358 0.012716034 -235.90817 0 877700 -235.90817 -235.90817 -3.5198528e-05 0.00019775101 -2.2772865e-08 -0.00030332382 -235.90817 0 877800 -235.90817 -235.90817 2.2579803e-08 1.3015557e-08 3.6535981e-09 5.1070254e-08 -235.90817 0 877900 -235.90817 -235.90817 2.6045369e-09 4.5418985e-09 -3.2266041e-09 6.4983162e-09 -235.90817 0 878000 -235.90817 -235.90817 -3.2200334e-08 -5.1193801e-09 -1.0614902e-08 -8.086672e-08 -235.90817 0 878100 -235.90817 -235.90817 -9.6100135e-10 6.8712215e-10 3.5472332e-09 -7.1173594e-09 -235.90817 0 878120 -235.90817 -235.90817 5.8167262e-09 -8.6828156e-12 7.1543452e-09 1.0304516e-08 -235.90817 0 Loop time of 22.2429 on 1 procs for 1121 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.907216032 -235.908169201 -235.908169201 Force two-norm initial, final = 0.634696 2.76736e-11 Force max component initial, final = 0.399439 2.24386e-11 Final line search alpha, max atom move = 1 2.24386e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.799 | 19.799 | 19.799 | 0.0 | 89.01 Neigh | 0.55451 | 0.55451 | 0.55451 | 0.0 | 2.49 Comm | 0.4088 | 0.4088 | 0.4088 | 0.0 | 1.84 Output | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.00 Modify | 0.0030868 | 0.0030868 | 0.0030868 | 0.0 | 0.01 Other | | 1.476 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 878120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878120 -235.93442 -235.93442 -25.042649 174.25375 -147.24218 -102.13952 -235.93442 0 878200 -235.93484 -235.93484 1.173657 0.85315572 1.0690563 1.5987591 -235.93484 0 878300 -235.93485 -235.93485 0.18448001 0.13450545 1.7062701 -1.2873355 -235.93485 0 878400 -235.93485 -235.93485 0.38162823 0.70694054 0.60111607 -0.16317191 -235.93485 0 878500 -235.93485 -235.93485 -0.023997746 0.030850152 0.012077438 -0.11492083 -235.93485 0 878600 -235.93485 -235.93485 -0.02184942 -0.061486461 -0.15637899 0.15231719 -235.93485 0 878700 -235.93485 -235.93485 -0.00086053643 0.0011476153 0.0076059178 -0.011335142 -235.93485 0 878800 -235.93485 -235.93485 -0.0063414902 -0.0016282503 -0.0046516755 -0.012744545 -235.93485 0 878900 -235.93485 -235.93485 6.0801138e-05 9.5796859e-05 -0.0016457337 0.0017323403 -235.93485 0 879000 -235.93485 -235.93485 4.5513003e-07 4.196193e-07 6.3466893e-07 3.1110187e-07 -235.93485 0 879091 -235.93485 -235.93485 6.9940662e-09 9.4439468e-08 -3.9533675e-08 -3.3923594e-08 -235.93485 0 Loop time of 19.2057 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.934417049 -235.934846805 -235.934846805 Force two-norm initial, final = 0.5471 2.38817e-10 Force max component initial, final = 0.37937 2.05526e-10 Final line search alpha, max atom move = 1 2.05526e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.378 | 17.378 | 17.378 | 0.0 | 90.48 Neigh | 0.35315 | 0.35315 | 0.35315 | 0.0 | 1.84 Comm | 0.45952 | 0.45952 | 0.45952 | 0.0 | 2.39 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.0027304 | 0.0027304 | 0.0027304 | 0.0 | 0.01 Other | | 1.012 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879091 -235.9367 -235.9367 -1.8977861 149.49199 -145.79314 -9.3922085 -235.9367 0 879100 -235.93681 -235.93681 -3.6074534 3.3428361 -11.88686 -2.2783365 -235.93681 0 879200 -235.93682 -235.93682 -1.4662644 -1.8757457 0.18460536 -2.7076529 -235.93682 0 879300 -235.93682 -235.93682 -0.06667815 0.045558974 -0.30281883 0.05722541 -235.93682 0 879400 -235.93682 -235.93682 -0.090478187 -0.0019017553 -0.32502432 0.055491512 -235.93682 0 879500 -235.93682 -235.93682 -0.035087864 0.012043937 -0.088401363 -0.028906167 -235.93682 0 879600 -235.93682 -235.93682 0.0084111159 -0.06220044 -0.072687776 0.16012156 -235.93682 0 879700 -235.93682 -235.93682 -0.010965062 0.0047236914 0.038801297 -0.076420174 -235.93682 0 879800 -235.93682 -235.93682 0.0048541973 0.062147105 0.009854108 -0.057438621 -235.93682 0 879900 -235.93682 -235.93682 0.0013003444 0.0014290511 0.00091806797 0.0015539141 -235.93682 0 880000 -235.93682 -235.93682 2.9688668e-05 0.0001466621 9.9112459e-05 -0.00015670856 -235.93682 0 880100 -235.93682 -235.93682 -1.1720589e-06 1.4961777e-07 1.2736096e-06 -4.9394039e-06 -235.93682 0 880200 -235.93682 -235.93682 -5.2478492e-08 -5.0182954e-08 -4.9063839e-08 -5.8188682e-08 -235.93682 0 880229 -235.93682 -235.93682 5.1718964e-08 1.3037339e-08 8.1849183e-08 6.0270372e-08 -235.93682 0 Loop time of 22.0521 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.93670273 -235.936817889 -235.936817889 Force two-norm initial, final = 0.455363 2.34105e-10 Force max component initial, final = 0.325441 1.78229e-10 Final line search alpha, max atom move = 1 1.78229e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.374 | 20.374 | 20.374 | 0.0 | 92.39 Neigh | 0.1351 | 0.1351 | 0.1351 | 0.0 | 0.61 Comm | 0.44272 | 0.44272 | 0.44272 | 0.0 | 2.01 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.00 Modify | 0.019203 | 0.019203 | 0.019203 | 0.0 | 0.09 Other | | 1.08 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880229 -235.90868 -235.90868 28.342127 113.47186 -136.40011 107.95463 -235.90868 0 880300 -235.90909 -235.90909 -0.82540051 -0.88159485 -0.94456133 -0.65004535 -235.90909 0 880400 -235.9091 -235.9091 0.17253311 -0.011339004 0.52687019 0.0020681443 -235.9091 0 880500 -235.9091 -235.9091 0.0088713914 -0.015095178 0.018419707 0.023289645 -235.9091 0 880600 -235.9091 -235.9091 0.0035840096 0.0092057346 0.00021260514 0.0013336889 -235.9091 0 880700 -235.9091 -235.9091 -0.00041109522 0.0015238435 -0.0010019479 -0.0017551812 -235.9091 0 880747 -235.9091 -235.9091 4.0950557e-05 -0.00010876798 0.00032847053 -9.6850879e-05 -235.9091 0 Loop time of 10.379 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.908680306 -235.90909782 -235.90909782 Force two-norm initial, final = 0.456183 7.89786e-07 Force max component initial, final = 0.296938 7.15284e-07 Final line search alpha, max atom move = 1 7.15284e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1348 | 9.1348 | 9.1348 | 0.0 | 88.01 Neigh | 0.34012 | 0.34012 | 0.34012 | 0.0 | 3.28 Comm | 0.22476 | 0.22476 | 0.22476 | 0.0 | 2.17 Output | 0.016529 | 0.016529 | 0.016529 | 0.0 | 0.16 Modify | 0.017624 | 0.017624 | 0.017624 | 0.0 | 0.17 Other | | 0.6451 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 880747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880747 -235.84904 -235.84904 60.450814 67.575101 -120.65336 234.4307 -235.84904 0 880800 -235.85052 -235.85052 -3.0089652 -19.77063 7.7355473 3.0081869 -235.85052 0 880900 -235.8506 -235.8506 1.1986398 5.7420154 0.51023767 -2.6563338 -235.8506 0 881000 -235.85061 -235.85061 0.27127122 0.99944602 -0.20902018 0.023387817 -235.85061 0 881100 -235.85061 -235.85061 0.17815785 0.26226913 -0.35366645 0.62587088 -235.85061 0 881200 -235.85061 -235.85061 -0.042231089 0.017884324 -0.17545603 0.030878436 -235.85061 0 881300 -235.85061 -235.85061 -0.0063998287 -0.018005227 0.023366167 -0.024560426 -235.85061 0 881400 -235.85061 -235.85061 -0.0021660722 0.0015639253 -0.044378118 0.036315976 -235.85061 0 881500 -235.85061 -235.85061 0.0015174078 0.023524455 0.025004815 -0.043977047 -235.85061 0 881600 -235.85061 -235.85061 0.03255701 0.018249935 0.0349335 0.044487595 -235.85061 0 881700 -235.85061 -235.85061 0.0038745998 0.019780126 0.0068416191 -0.014997946 -235.85061 0 881800 -235.85061 -235.85061 7.5410599e-06 0.0012918417 0.0013758846 -0.0026451031 -235.85061 0 881900 -235.85061 -235.85061 -0.00055999676 -0.00080590674 -0.0007511701 -0.00012291343 -235.85061 0 881975 -235.85061 -235.85061 -1.3777643e-06 -1.7060721e-06 -1.6710364e-06 -7.5618435e-07 -235.85061 0 Loop time of 22 on 1 procs for 1228 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.849041292 -235.850611686 -235.850611686 Force two-norm initial, final = 0.605812 5.49799e-09 Force max component initial, final = 0.510382 3.7146e-09 Final line search alpha, max atom move = 1 3.7146e-09 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.354 | 19.354 | 19.354 | 0.0 | 87.97 Neigh | 0.91676 | 0.91676 | 0.91676 | 0.0 | 4.17 Comm | 0.6154 | 0.6154 | 0.6154 | 0.0 | 2.80 Output | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.00 Modify | 0.0034823 | 0.0034823 | 0.0034823 | 0.0 | 0.02 Other | | 1.11 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 142 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 : 881975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881975 -235.76117 -235.76117 89.928615 17.352287 -101.20507 353.63862 -235.76117 0 882000 -235.76421 -235.76421 4.5105572 10.919186 -0.46366566 3.0761508 -235.76421 0 882100 -235.76453 -235.76453 1.2560459 1.79481 1.4774832 0.49584435 -235.76453 0 882200 -235.76454 -235.76454 0.065288174 -0.047013567 0.20044268 0.04243541 -235.76454 0 882300 -235.76454 -235.76454 -0.02336605 -0.097347442 0.065274091 -0.038024799 -235.76454 0 882400 -235.76454 -235.76454 -0.057020599 -0.12017536 -0.016157241 -0.034729198 -235.76454 0 882500 -235.76454 -235.76454 0.005807541 -0.0046625367 0.022490131 -0.00040497122 -235.76454 0 882600 -235.76454 -235.76454 -0.0025638333 -0.02191421 0.0075085655 0.0067141444 -235.76454 0 882700 -235.76454 -235.76454 0.00026903357 0.00036839765 0.00047290073 -3.419766e-05 -235.76454 0 882800 -235.76454 -235.76454 1.0153198e-06 -1.0434551e-06 -2.5421416e-06 6.631556e-06 -235.76454 0 882900 -235.76454 -235.76454 2.528047e-08 3.5898591e-08 8.9108773e-09 3.1031942e-08 -235.76454 0 883000 -235.76454 -235.76454 -3.1722584e-10 2.9093265e-10 7.5713959e-10 -1.9997498e-09 -235.76454 0 883100 -235.76454 -235.76454 -3.2728746e-11 -2.0911339e-09 5.7084006e-09 -3.715453e-09 -235.76454 0 883126 -235.76454 -235.76454 2.8275775e-09 5.806107e-09 1.0129444e-09 1.6636811e-09 -235.76454 0 Loop time of 4.53614 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.761168556 -235.764539596 -235.764539596 Force two-norm initial, final = 0.823496 1.39555e-11 Force max component initial, final = 0.770024 1.26457e-11 Final line search alpha, max atom move = 1 1.26457e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0122 | 4.0122 | 4.0122 | 0.0 | 88.45 Neigh | 0.18242 | 0.18242 | 0.18242 | 0.0 | 4.02 Comm | 0.099197 | 0.099197 | 0.099197 | 0.0 | 2.19 Output | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.01 Modify | 0.002362 | 0.002362 | 0.002362 | 0.0 | 0.05 Other | | 0.2393 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 139 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 : 883126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883126 -235.65212 -235.65212 112.53726 -31.814024 -80.967324 450.39313 -235.65212 0 883200 -235.65728 -235.65728 16.887606 26.542174 -10.528175 34.648818 -235.65728 0 883300 -235.65739 -235.65739 0.092137022 0.19739155 0.22092858 -0.14190906 -235.65739 0 883400 -235.65739 -235.65739 0.096431007 0.20588032 0.40116923 -0.31775653 -235.65739 0 883500 -235.65739 -235.65739 -0.45688025 -0.17850659 -0.56594849 -0.62618566 -235.65739 0 883600 -235.65739 -235.65739 -0.0087992955 -0.11380796 0.099324038 -0.011913964 -235.65739 0 883700 -235.65739 -235.65739 0.0080273985 -0.018914246 0.04894472 -0.0059482787 -235.65739 0 883800 -235.65739 -235.65739 -0.020555001 -0.010930655 -0.013797968 -0.036936381 -235.65739 0 883900 -235.65739 -235.65739 1.1956513e-05 -1.441571e-05 1.0894694e-05 3.9390554e-05 -235.65739 0 884000 -235.65739 -235.65739 1.2878352e-07 2.5023982e-06 4.7337349e-06 -6.8497825e-06 -235.65739 0 884100 -235.65739 -235.65739 -4.3467079e-09 -5.4504844e-09 -5.925802e-09 -1.6638373e-09 -235.65739 0 884200 -235.65739 -235.65739 -1.1638905e-09 -2.306037e-09 -1.9186792e-09 7.3304473e-10 -235.65739 0 884300 -235.65739 -235.65739 4.1946564e-10 7.4377308e-10 5.4500752e-10 -3.0383673e-11 -235.65739 0 884318 -235.65739 -235.65739 1.8351335e-10 1.9037302e-10 9.1982388e-10 -5.5965685e-10 -235.65739 0 Loop time of 7.07435 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.652123316 -235.657391071 -235.657391071 Force two-norm initial, final = 1.02677 2.72339e-12 Force max component initial, final = 0.980918 2.00398e-12 Final line search alpha, max atom move = 1 2.00398e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2913 | 6.2913 | 6.2913 | 0.0 | 88.93 Neigh | 0.21729 | 0.21729 | 0.21729 | 0.0 | 3.07 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 1.77 Output | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.01 Modify | 0.010733 | 0.010733 | 0.010733 | 0.0 | 0.15 Other | | 0.429 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884318 -235.53058 -235.53058 128.28212 -71.938021 -61.194247 517.97864 -235.53058 0 884400 -235.53716 -235.53716 8.7846218 -4.0960914 10.829566 19.62039 -235.53716 0 884500 -235.53729 -235.53729 0.36785435 -0.023564025 1.2688249 -0.1416978 -235.53729 0 884600 -235.5373 -235.5373 -0.23168383 2.4526548 -1.0479625 -2.0997438 -235.5373 0 884700 -235.5373 -235.5373 0.16639026 0.15879552 0.27883915 0.061536116 -235.5373 0 884800 -235.5373 -235.5373 0.0042786481 -0.017063338 0.040168376 -0.010269094 -235.5373 0 884900 -235.5373 -235.5373 0.0075784969 -0.003818999 0.025369662 0.0011848276 -235.5373 0 885000 -235.5373 -235.5373 8.8408178e-05 0.00023630627 -0.00015103614 0.00017995441 -235.5373 0 885073 -235.5373 -235.5373 4.7522248e-07 -2.5813345e-06 7.25377e-06 -3.2467681e-06 -235.5373 0 Loop time of 11.9547 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.530584874 -235.537296973 -235.537296973 Force two-norm initial, final = 1.1782 1.60614e-07 Force max component initial, final = 1.12844 3.64345e-08 Final line search alpha, max atom move = 0.5 1.82173e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.734 | 10.734 | 10.734 | 0.0 | 89.79 Neigh | 0.46888 | 0.46888 | 0.46888 | 0.0 | 3.92 Comm | 0.16783 | 0.16783 | 0.16783 | 0.0 | 1.40 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 0.02 Other | | 0.5814 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 158 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 : 885073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885073 -235.40498 -235.40498 134.98718 -101.33648 -44.469389 550.76741 -235.40498 0 885100 -235.41148 -235.41148 5.2007082 0.013554679 -1.1768069 16.765377 -235.41148 0 885200 -235.41231 -235.41231 2.1193381 4.2087798 -0.60803079 2.7572653 -235.41231 0 885300 -235.41234 -235.41234 -0.38156304 -0.80273158 0.39887275 -0.74083028 -235.41234 0 885400 -235.41234 -235.41234 -0.38704303 -0.48930646 -0.31218495 -0.35963768 -235.41234 0 885500 -235.41234 -235.41234 0.084476556 0.053701145 0.040086582 0.15964194 -235.41234 0 885600 -235.41234 -235.41234 0.018961605 0.015179638 0.0083941963 0.033310979 -235.41234 0 885700 -235.41234 -235.41234 -0.0061440662 -0.019018501 0.0034369729 -0.0028506701 -235.41234 0 885800 -235.41234 -235.41234 -0.0045528529 -0.0069296605 -0.0064902555 -0.00023864275 -235.41234 0 885900 -235.41234 -235.41234 -4.7545142e-05 -4.2169658e-05 -7.6150313e-05 -2.4315456e-05 -235.41234 0 885994 -235.41234 -235.41234 -1.7690381e-08 2.0928451e-09 -3.6994386e-08 -1.8169601e-08 -235.41234 0 Loop time of 18.665 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 = -235.404975488 -235.41233881 -235.41233881 Force two-norm initial, final = 1.25655 2.38906e-10 Force max component initial, final = 1.20027 8.06476e-11 Final line search alpha, max atom move = 1 8.06476e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.223 | 16.223 | 16.223 | 0.0 | 86.92 Neigh | 0.93843 | 0.93843 | 0.93843 | 0.0 | 5.03 Comm | 0.57318 | 0.57318 | 0.57318 | 0.0 | 3.07 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.034953 | 0.034953 | 0.034953 | 0.0 | 0.19 Other | | 0.8949 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 128 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 : 885994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885994 -235.28225 -235.28225 134.88521 -117.64311 -30.560613 552.85934 -235.28225 0 886000 -235.28707 -235.28707 32.249183 78.61474 -5.869566 24.002374 -235.28707 0 886100 -235.28943 -235.28943 3.2810395 4.7779784 6.4589521 -1.393812 -235.28943 0 886200 -235.28947 -235.28947 -0.48509586 -0.0457442 -1.8965581 0.48701469 -235.28947 0 886300 -235.28947 -235.28947 0.55619635 -0.38442947 0.80809798 1.2449205 -235.28947 0 886400 -235.28947 -235.28947 -0.09793358 -0.47519009 -0.2378768 0.41926616 -235.28947 0 886500 -235.28947 -235.28947 -0.14601962 -0.18208301 -0.12368042 -0.13229543 -235.28947 0 886600 -235.28947 -235.28947 -0.087824368 -0.083286621 -0.029758062 -0.15042842 -235.28947 0 886700 -235.28947 -235.28947 0.035623404 0.077170584 0.0065974571 0.023102171 -235.28947 0 886800 -235.28947 -235.28947 0.00025028045 0.00045109345 0.00036103086 -6.1282964e-05 -235.28947 0 886900 -235.28947 -235.28947 4.0647962e-06 -8.2069728e-06 1.3274127e-05 7.1272345e-06 -235.28947 0 887000 -235.28947 -235.28947 1.149583e-08 8.7195601e-09 1.3723296e-08 1.2044633e-08 -235.28947 0 887100 -235.28947 -235.28947 1.921915e-08 2.6164817e-08 4.6794639e-09 2.6813169e-08 -235.28947 0 887191 -235.28947 -235.28947 1.3261089e-09 3.0909687e-09 -7.7233773e-10 1.6596956e-09 -235.28947 0 Loop time of 23.9293 on 1 procs for 1197 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282253687 -235.289472103 -235.289472103 Force two-norm initial, final = 1.26554 8.20856e-12 Force max component initial, final = 1.20528 6.74253e-12 Final line search alpha, max atom move = 1 6.74253e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 89.96 Neigh | 0.66358 | 0.66358 | 0.66358 | 0.0 | 2.77 Comm | 0.48259 | 0.48259 | 0.48259 | 0.0 | 2.02 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.0035999 | 0.0035999 | 0.0035999 | 0.0 | 0.02 Other | | 1.251 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 887191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887191 -235.26445 -235.26445 27.228001 1.8138904 -31.241228 111.11134 -235.26445 0 887200 -235.26466 -235.26466 -53.459039 -27.041141 -59.619902 -73.716075 -235.26466 0 887300 -235.26474 -235.26474 -0.0063776815 -0.10624852 0.018225423 0.068890057 -235.26474 0 887400 -235.26474 -235.26474 -0.017302139 -0.20861274 0.14081941 0.015886912 -235.26474 0 887500 -235.26474 -235.26474 -0.018588309 -0.024855683 -0.062804706 0.031895463 -235.26474 0 887600 -235.26474 -235.26474 -0.0011575147 -0.0043172566 -0.00031576723 0.0011604797 -235.26474 0 887700 -235.26474 -235.26474 -0.0098140485 -0.019917372 -0.0076916986 -0.0018330744 -235.26474 0 887800 -235.26474 -235.26474 -0.00085701209 -0.00058926228 -0.0012531308 -0.00072864314 -235.26474 0 887805 -235.26474 -235.26474 0.0007674739 -0.00035119466 0.0048894047 -0.0022357884 -235.26474 0 Loop time of 12.2647 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264453434 -235.264744986 -235.264744986 Force two-norm initial, final = 0.257599 1.18059e-05 Force max component initial, final = 0.242324 1.06646e-05 Final line search alpha, max atom move = 1 1.06646e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 89.38 Neigh | 0.34291 | 0.34291 | 0.34291 | 0.0 | 2.80 Comm | 0.34622 | 0.34622 | 0.34622 | 0.0 | 2.82 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 0.02 Other | | 0.6106 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 887805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887805 -235.14082 -235.14082 130.32278 -121.91985 -25.398034 538.28621 -235.14082 0 887900 -235.14747 -235.14747 -6.0314563 -3.9718671 -9.0449036 -5.0775981 -235.14747 0 888000 -235.14749 -235.14749 -0.3657198 1.3280851 0.76183745 -3.1870819 -235.14749 0 888100 -235.14749 -235.14749 -0.94082374 0.20607842 -1.6765171 -1.3520326 -235.14749 0 888200 -235.14749 -235.14749 -0.21504789 -0.18305456 -0.20625113 -0.25583797 -235.14749 0 888300 -235.14749 -235.14749 -0.00017698333 -0.028178564 -0.015036633 0.042684247 -235.14749 0 888400 -235.14749 -235.14749 -0.099120159 -0.15427819 -0.065041531 -0.078040757 -235.14749 0 888500 -235.14749 -235.14749 0.039656608 0.053513063 -0.031247201 0.096703963 -235.14749 0 888600 -235.14749 -235.14749 0.0045368344 0.0033677518 0.005653748 0.0045890036 -235.14749 0 888700 -235.14749 -235.14749 4.7533561e-05 5.5971331e-05 5.0356687e-05 3.6272664e-05 -235.14749 0 888800 -235.14749 -235.14749 -3.6046103e-08 -1.0666626e-07 -7.3488014e-08 7.2015965e-08 -235.14749 0 888900 -235.14749 -235.14749 -4.8821045e-10 1.0875486e-08 -2.300381e-09 -1.0039736e-08 -235.14749 0 888914 -235.14749 -235.14749 3.3368442e-10 -2.0398648e-09 -1.6262807e-09 4.6671988e-09 -235.14749 0 Loop time of 22.3355 on 1 procs for 1109 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.140820441 -235.147494537 -235.147494537 Force two-norm initial, final = 1.23486 2.09082e-11 Force max component initial, final = 1.17405 1.01784e-11 Final line search alpha, max atom move = 1 1.01784e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.852 | 19.852 | 19.852 | 0.0 | 88.88 Neigh | 0.81668 | 0.81668 | 0.81668 | 0.0 | 3.66 Comm | 0.53126 | 0.53126 | 0.53126 | 0.0 | 2.38 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.035661 | 0.035661 | 0.035661 | 0.0 | 0.16 Other | | 1.099 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888914 -235.03686 -235.03686 118.25423 -118.51731 -17.190695 490.47069 -235.03686 0 889000 -235.04225 -235.04225 5.2881584 11.504174 -4.9287935 9.2890951 -235.04225 0 889100 -235.0423 -235.0423 -0.13691276 0.33299907 -0.46338574 -0.28035162 -235.0423 0 889200 -235.0423 -235.0423 -0.40231481 -0.13252497 -0.90254535 -0.17187413 -235.0423 0 889300 -235.0423 -235.0423 -0.039637996 -0.046997967 -0.012026501 -0.05988952 -235.0423 0 889400 -235.0423 -235.0423 0.0029093668 0.0020718895 0.0012653965 0.0053908146 -235.0423 0 889500 -235.0423 -235.0423 -0.0018859505 -0.0038228336 -0.0022095084 0.00037449042 -235.0423 0 889600 -235.0423 -235.0423 0.00029604497 0.0003917691 0.00060935399 -0.00011298818 -235.0423 0 889687 -235.0423 -235.0423 4.3296183e-07 2.9347681e-06 2.6392773e-06 -4.2751599e-06 -235.0423 0 Loop time of 15.5571 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 = -235.036856791 -235.042297463 -235.042297463 Force two-norm initial, final = 1.128 1.90307e-08 Force max component initial, final = 1.07017 9.32725e-09 Final line search alpha, max atom move = 1 9.32725e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.75 | 13.75 | 13.75 | 0.0 | 88.38 Neigh | 0.59757 | 0.59757 | 0.59757 | 0.0 | 3.84 Comm | 0.3129 | 0.3129 | 0.3129 | 0.0 | 2.01 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.018495 | 0.018495 | 0.018495 | 0.0 | 0.12 Other | | 0.878 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 889687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889687 -234.94743 -234.94743 102.80665 -108.38658 -11.416092 428.22261 -234.94743 0 889700 -234.9507 -234.9507 55.550962 116.31444 18.147622 32.190826 -234.9507 0 889800 -234.9515 -234.9515 -0.24917326 -2.1868836 -1.6265298 3.0658936 -234.9515 0 889900 -234.95153 -234.95153 0.63251697 0.89086037 0.58543886 0.42125169 -234.95153 0 890000 -234.95153 -234.95153 0.23935351 0.86099007 0.64746783 -0.79039737 -234.95153 0 890100 -234.95153 -234.95153 0.025919472 0.031827846 -0.051415994 0.097346563 -234.95153 0 890200 -234.95153 -234.95153 0.0061331637 -0.022429282 -0.055790973 0.096619746 -234.95153 0 890300 -234.95153 -234.95153 3.1351855e-05 -1.9126702e-05 -0.00030768902 0.00042087128 -234.95153 0 890400 -234.95153 -234.95153 -2.6671372e-07 -3.1135476e-05 -3.0847486e-05 6.1182821e-05 -234.95153 0 890500 -234.95153 -234.95153 2.3691488e-08 1.6559076e-07 -6.772777e-08 -2.6788526e-08 -234.95153 0 890600 -234.95153 -234.95153 9.7786343e-09 2.0451155e-09 9.5931443e-09 1.7697643e-08 -234.95153 0 890683 -234.95153 -234.95153 1.2660563e-09 7.1842854e-10 2.2951112e-09 7.8462909e-10 -234.95153 0 Loop time of 20.145 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.947433182 -234.951534577 -234.951534577 Force two-norm initial, final = 0.986959 6.02673e-12 Force max component initial, final = 0.934686 5.01084e-12 Final line search alpha, max atom move = 1 5.01084e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.82 | 17.82 | 17.82 | 0.0 | 88.46 Neigh | 0.9601 | 0.9601 | 0.9601 | 0.0 | 4.77 Comm | 0.25393 | 0.25393 | 0.25393 | 0.0 | 1.26 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0028005 | 0.0028005 | 0.0028005 | 0.0 | 0.01 Other | | 1.107 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 128 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 : 890683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890683 -234.87389 -234.87389 84.090593 -94.353168 -7.3483817 353.97333 -234.87389 0 890700 -234.87625 -234.87625 2.5015469 35.012449 -10.430289 -17.077519 -234.87625 0 890800 -234.87669 -234.87669 1.2847351 3.430849 -2.1177853 2.5411415 -234.87669 0 890900 -234.87669 -234.87669 0.014547326 0.10508639 0.14998378 -0.21142819 -234.87669 0 891000 -234.87669 -234.87669 -0.04400678 -0.19089673 0.32058404 -0.26170766 -234.87669 0 891100 -234.87669 -234.87669 -0.01301405 0.033698925 0.031766043 -0.10450712 -234.87669 0 891200 -234.87669 -234.87669 -0.00019789033 0.0016614218 -0.0034445105 0.0011894177 -234.87669 0 891300 -234.87669 -234.87669 -5.8803544e-06 -8.8242983e-06 -1.9368048e-06 -6.87996e-06 -234.87669 0 891400 -234.87669 -234.87669 -2.4144846e-06 5.1146564e-06 -1.0719251e-05 -1.6388595e-06 -234.87669 0 891500 -234.87669 -234.87669 4.7771954e-09 6.3220385e-09 4.0542864e-09 3.9552614e-09 -234.87669 0 891508 -234.87669 -234.87669 -9.5774799e-10 1.387671e-09 -6.4270691e-10 -3.6182081e-09 -234.87669 0 Loop time of 16.5089 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 = -234.873887195 -234.876694062 -234.876694062 Force two-norm initial, final = 0.81838 1.56061e-11 Force max component initial, final = 0.77287 7.89966e-12 Final line search alpha, max atom move = 1 7.89966e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.745 | 14.745 | 14.745 | 0.0 | 89.32 Neigh | 0.67363 | 0.67363 | 0.67363 | 0.0 | 4.08 Comm | 0.37027 | 0.37027 | 0.37027 | 0.0 | 2.24 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0020359 | 0.0020359 | 0.0020359 | 0.0 | 0.01 Other | | 0.717 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 891508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891508 -234.81696 -234.81696 66.099781 -74.367035 -4.170786 276.83717 -234.81696 0 891600 -234.81865 -234.81865 1.3693093 5.430095 1.1833784 -2.5055454 -234.81865 0 891700 -234.81867 -234.81867 -1.5212111 -1.3681284 -1.9385692 -1.2569357 -234.81867 0 891800 -234.81867 -234.81867 -0.18150859 0.20434343 -0.16269007 -0.58617914 -234.81867 0 891900 -234.81867 -234.81867 0.01128476 0.024244272 0.029484892 -0.019874885 -234.81867 0 892000 -234.81867 -234.81867 -0.0032263063 0.024281483 -0.021832511 -0.012127891 -234.81867 0 892100 -234.81867 -234.81867 0.0052046358 0.0065817357 0.0059282406 0.003103931 -234.81867 0 892200 -234.81867 -234.81867 -0.0036845692 -0.0041725026 -0.0077300304 0.00084882536 -234.81867 0 892254 -234.81867 -234.81867 -6.8274435e-06 0.00016547884 -0.00016500329 -2.0957879e-05 -234.81867 0 Loop time of 14.9762 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.816959713 -234.818666347 -234.818666347 Force two-norm initial, final = 0.640199 5.27241e-07 Force max component initial, final = 0.604614 3.61513e-07 Final line search alpha, max atom move = 1 3.61513e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.233 | 13.233 | 13.233 | 0.0 | 88.36 Neigh | 0.54343 | 0.54343 | 0.54343 | 0.0 | 3.63 Comm | 0.31116 | 0.31116 | 0.31116 | 0.0 | 2.08 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0021157 | 0.0021157 | 0.0021157 | 0.0 | 0.01 Other | | 0.8863 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 892254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892254 -234.77706 -234.77706 46.147098 -53.616485 -1.9021696 193.95995 -234.77706 0 892300 -234.77788 -234.77788 0.64749516 2.5206906 -4.4741966 3.8959915 -234.77788 0 892400 -234.77791 -234.77791 -0.38240632 -1.1339182 -0.11515479 0.10185399 -234.77791 0 892500 -234.77791 -234.77791 0.36999487 1.1122184 0.036151964 -0.038385766 -234.77791 0 892600 -234.77791 -234.77791 0.006574519 0.069823338 -0.012737497 -0.037362284 -234.77791 0 892700 -234.77791 -234.77791 -0.00083153423 -0.0011612323 -0.00015173692 -0.0011816335 -234.77791 0 892800 -234.77791 -234.77791 -0.0044699975 -0.0056499282 -0.0050307179 -0.0027293464 -234.77791 0 892864 -234.77791 -234.77791 -2.7297346e-05 -1.8532496e-05 -2.8327309e-05 -3.5032234e-05 -234.77791 0 Loop time of 12.1846 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.777064937 -234.777913979 -234.777913979 Force two-norm initial, final = 0.449472 1.56568e-07 Force max component initial, final = 0.423701 7.65254e-08 Final line search alpha, max atom move = 1 7.65254e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.75 | 10.75 | 10.75 | 0.0 | 88.23 Neigh | 0.45587 | 0.45587 | 0.45587 | 0.0 | 3.74 Comm | 0.26958 | 0.26958 | 0.26958 | 0.0 | 2.21 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.15 Other | | 0.6903 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 892864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892864 -234.75439 -234.75439 25.746069 -30.972144 -1.3793909 109.58974 -234.75439 0 892900 -234.75466 -234.75466 -1.9239338 -1.1181725 -2.7259941 -1.9276348 -234.75466 0 893000 -234.75467 -234.75467 0.31327554 0.0042071613 0.46093131 0.47468815 -234.75467 0 893100 -234.75467 -234.75467 0.59183975 -0.28263681 1.0900127 0.96814339 -234.75467 0 893200 -234.75467 -234.75467 0.14460783 0.068693879 0.1499179 0.2152117 -234.75467 0 893300 -234.75467 -234.75467 0.0037228804 -0.023999584 0.011300137 0.023868088 -234.75467 0 893400 -234.75467 -234.75467 9.503231e-05 4.9079586e-06 8.1859139e-06 0.00027200306 -234.75467 0 893478 -234.75467 -234.75467 -0.0001178691 -0.00022246848 -4.2426279e-05 -8.8712531e-05 -234.75467 0 Loop time of 12.031 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.754389534 -234.75467277 -234.75467277 Force two-norm initial, final = 0.254586 5.32832e-07 Force max component initial, final = 0.239433 4.86108e-07 Final line search alpha, max atom move = 1 4.86108e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 92.09 Neigh | 0.16491 | 0.16491 | 0.16491 | 0.0 | 1.37 Comm | 0.24545 | 0.24545 | 0.24545 | 0.0 | 2.04 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.034225 | 0.034225 | 0.034225 | 0.0 | 0.28 Other | | 0.5065 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 893478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893478 -234.74902 -234.74902 6.4982903 -6.9565426 -0.21392864 26.665342 -234.74902 0 893500 -234.74904 -234.74904 0.34180594 0.45205125 1.0715359 -0.4981693 -234.74904 0 893600 -234.74905 -234.74905 -0.021319534 -0.14571428 0.0020758271 0.079679856 -234.74905 0 893700 -234.74905 -234.74905 0.4825461 0.58429809 0.21177728 0.65156291 -234.74905 0 893800 -234.74905 -234.74905 -0.073963372 -0.031490354 -0.046113745 -0.14428602 -234.74905 0 893900 -234.74905 -234.74905 -0.006384747 -0.14667019 0.25095986 -0.1234439 -234.74905 0 894000 -234.74905 -234.74905 -0.002730657 0.0066379064 -0.014379289 -0.0004505887 -234.74905 0 894067 -234.74905 -234.74905 -0.00031204363 -0.0013516442 -2.3484284e-05 0.0004389976 -234.74905 0 Loop time of 11.4096 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.749019632 -234.749047879 -234.749047879 Force two-norm initial, final = 0.0625436 3.11593e-06 Force max component initial, final = 0.0582637 2.95343e-06 Final line search alpha, max atom move = 1 2.95343e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 91.64 Neigh | 0.10422 | 0.10422 | 0.10422 | 0.0 | 0.91 Comm | 0.25812 | 0.25812 | 0.25812 | 0.0 | 2.26 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.01 Other | | 0.5892 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 894067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894067 -234.76099 -234.76099 -13.375424 15.406307 0.97413677 -56.506714 -234.76099 0 894100 -234.76107 -234.76107 -0.9331635 -0.65181151 -0.6401716 -1.5075074 -234.76107 0 894200 -234.76108 -234.76108 0.34006533 -0.3056306 0.72436933 0.60145726 -234.76108 0 894300 -234.76108 -234.76108 0.087497534 0.06112031 0.13543558 0.065936715 -234.76108 0 894400 -234.76108 -234.76108 0.11316514 0.10871824 0.18136132 0.049415863 -234.76108 0 894500 -234.76108 -234.76108 -0.088549562 0.048371628 -0.17203966 -0.14198066 -234.76108 0 894600 -234.76108 -234.76108 -0.018846338 -0.017008497 -0.024959974 -0.014570542 -234.76108 0 894662 -234.76108 -234.76108 -0.00013704563 -0.00029691474 0.0001949797 -0.00030920185 -234.76108 0 Loop time of 11.5904 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.760993077 -234.761077489 -234.761077489 Force two-norm initial, final = 0.131227 1.97955e-06 Force max component initial, final = 0.12347 6.75624e-07 Final line search alpha, max atom move = 1 6.75624e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.35 | 10.35 | 10.35 | 0.0 | 89.30 Neigh | 0.17612 | 0.17612 | 0.17612 | 0.0 | 1.52 Comm | 0.28406 | 0.28406 | 0.28406 | 0.0 | 2.45 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.01 Other | | 0.7785 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 894662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894662 -234.79026 -234.79026 -32.920322 37.229835 1.1911808 -137.18198 -234.79026 0 894700 -234.79068 -234.79068 -4.6775821 -3.0231037 -7.3565306 -3.653112 -234.79068 0 894800 -234.7907 -234.7907 -0.60651713 -0.38465014 -1.6502686 0.21536739 -234.7907 0 894900 -234.7907 -234.7907 -0.61805664 -0.60870742 -0.51930444 -0.72615805 -234.7907 0 895000 -234.7907 -234.7907 -0.92266215 -1.1294502 -0.74472467 -0.89381157 -234.7907 0 895100 -234.7907 -234.7907 -0.49952241 -0.48455334 0.15682038 -1.1708343 -234.7907 0 895200 -234.79071 -234.79071 -0.23167295 -0.24504608 -0.16193068 -0.2880421 -234.79071 0 895300 -234.79071 -234.79071 -0.11849982 -0.10959528 0.16435066 -0.41025483 -234.79071 0 895400 -234.79071 -234.79071 0.0033580281 0.0063201523 0.0013065979 0.0024473342 -234.79071 0 895500 -234.79071 -234.79071 0.0002779095 0.000497286 7.7965148e-05 0.00025847737 -234.79071 0 895549 -234.79071 -234.79071 -2.9743273e-05 -2.2580956e-05 -3.5963126e-05 -3.0685738e-05 -234.79071 0 Loop time of 17.5059 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.790258922 -234.790705167 -234.790705167 Force two-norm initial, final = 0.317576 1.72818e-07 Force max component initial, final = 0.299735 7.85706e-08 Final line search alpha, max atom move = 1 7.85706e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.814 | 15.814 | 15.814 | 0.0 | 90.33 Neigh | 0.30444 | 0.30444 | 0.30444 | 0.0 | 1.74 Comm | 0.35499 | 0.35499 | 0.35499 | 0.0 | 2.03 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0023696 | 0.0023696 | 0.0023696 | 0.0 | 0.01 Other | | 1.03 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 895549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895549 -234.83669 -234.83669 -50.934859 58.634806 3.0180505 -214.45743 -234.83669 0 895600 -234.83775 -234.83775 3.2197873 0.48186426 17.169895 -7.9923974 -234.83775 0 895700 -234.83778 -234.83778 0.48333321 -0.96569453 0.54172632 1.8739678 -234.83778 0 895800 -234.83778 -234.83778 0.16450074 0.21847164 -0.47255656 0.74758714 -234.83778 0 895900 -234.83778 -234.83778 -0.10443529 -0.042768273 -0.16758172 -0.10295589 -234.83778 0 896000 -234.83778 -234.83778 0.0055487816 0.015999032 -0.0023678231 0.0030151358 -234.83778 0 896100 -234.83778 -234.83778 -0.0080183771 0.011613023 -0.011726313 -0.023941842 -234.83778 0 896200 -234.83778 -234.83778 -0.0074031487 -0.008828859 -0.0038710953 -0.0095094918 -234.83778 0 896300 -234.83778 -234.83778 -5.8670472e-05 5.6806408e-05 -0.0001827226 -5.0095226e-05 -234.83778 0 896400 -234.83778 -234.83778 2.409522e-07 1.4942711e-06 1.223134e-06 -1.9945484e-06 -234.83778 0 896500 -234.83778 -234.83778 -2.1680678e-09 -4.4315682e-09 2.1518284e-09 -4.2244637e-09 -234.83778 0 896528 -234.83778 -234.83778 -2.6303107e-09 -9.4295408e-09 3.5293486e-09 -1.9907398e-09 -234.83778 0 Loop time of 19.2008 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.836691844 -234.837783814 -234.837783814 Force two-norm initial, final = 0.496618 2.28341e-11 Force max component initial, final = 0.468525 2.05958e-11 Final line search alpha, max atom move = 1 2.05958e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.667 | 17.667 | 17.667 | 0.0 | 92.01 Neigh | 0.23531 | 0.23531 | 0.23531 | 0.0 | 1.23 Comm | 0.35677 | 0.35677 | 0.35677 | 0.0 | 1.86 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0026307 | 0.0026307 | 0.0026307 | 0.0 | 0.01 Other | | 0.9384 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 896528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896528 -234.90001 -234.90001 -69.018047 76.343632 5.2471166 -288.64489 -234.90001 0 896600 -234.90196 -234.90196 11.269319 -2.7983691 22.437992 14.168335 -234.90196 0 896700 -234.902 -234.902 2.0962946 3.1389645 2.6824683 0.46745088 -234.902 0 896800 -234.902 -234.902 -0.057380521 -0.67541073 0.8330191 -0.32974993 -234.902 0 896900 -234.90201 -234.90201 -0.0037120223 0.2726397 0.15053383 -0.4343096 -234.90201 0 897000 -234.90201 -234.90201 0.017804706 -0.061300452 0.076289556 0.038425013 -234.90201 0 897100 -234.90201 -234.90201 0.0018956844 -0.0048997278 0.019218164 -0.0086313825 -234.90201 0 897200 -234.90201 -234.90201 -0.010575522 0.013045606 -0.0089805056 -0.035791668 -234.90201 0 897300 -234.90201 -234.90201 -0.00018989964 0.0014030615 0.00099992533 -0.0029726857 -234.90201 0 897400 -234.90201 -234.90201 -2.6669313e-07 8.6243557e-07 -7.3647631e-06 5.7022481e-06 -234.90201 0 897500 -234.90201 -234.90201 4.6723823e-09 2.1741081e-08 -1.5664159e-08 7.9402252e-09 -234.90201 0 897600 -234.90201 -234.90201 -1.6157542e-09 -1.0021919e-10 -3.2407356e-09 -1.5063076e-09 -234.90201 0 897624 -234.90201 -234.90201 -1.6235982e-10 2.8162488e-09 -4.6360643e-10 -2.8397218e-09 -234.90201 0 Loop time of 21.9277 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.900006725 -234.902006373 -234.902006373 Force two-norm initial, final = 0.666905 9.02101e-12 Force max component initial, final = 0.630492 6.20309e-12 Final line search alpha, max atom move = 1 6.20309e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.633 | 19.633 | 19.633 | 0.0 | 89.53 Neigh | 0.76171 | 0.76171 | 0.76171 | 0.0 | 3.47 Comm | 0.44147 | 0.44147 | 0.44147 | 0.0 | 2.01 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.00 Modify | 0.039311 | 0.039311 | 0.039311 | 0.0 | 0.18 Other | | 1.052 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 897624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897624 -234.97965 -234.97965 -84.950983 92.68353 8.4232852 -355.95976 -234.97965 0 897700 -234.98269 -234.98269 -7.449325 -2.8116033 -17.509701 -2.0266704 -234.98269 0 897800 -234.98275 -234.98275 -0.089120291 0.06730258 -0.40709308 0.072429631 -234.98275 0 897900 -234.98275 -234.98275 -0.06187308 -0.016149273 -0.2716345 0.10216453 -234.98275 0 898000 -234.98275 -234.98275 0.0037405767 0.0022970554 -0.001827399 0.010752074 -234.98275 0 898100 -234.98275 -234.98275 0.014034957 0.060956413 0.039369426 -0.058220969 -234.98275 0 898200 -234.98275 -234.98275 -0.00039710313 0.00065150288 -0.00046144599 -0.0013813663 -234.98275 0 898300 -234.98275 -234.98275 -0.00015223595 -0.00011614245 -7.0047063e-05 -0.00027051834 -234.98275 0 898400 -234.98275 -234.98275 8.5932725e-07 8.290391e-07 9.345892e-07 8.1435343e-07 -234.98275 0 898500 -234.98275 -234.98275 -4.5029379e-08 -3.4299037e-08 -6.903292e-08 -3.175618e-08 -234.98275 0 898580 -234.98275 -234.98275 -4.097099e-10 -1.1783647e-09 3.6278083e-10 -4.1354582e-10 -234.98275 0 Loop time of 19.2342 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.979651926 -234.982747741 -234.982747741 Force two-norm initial, final = 0.821769 3.52762e-12 Force max component initial, final = 0.777345 2.57227e-12 Final line search alpha, max atom move = 1 2.57227e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.209 | 17.209 | 17.209 | 0.0 | 89.47 Neigh | 0.53078 | 0.53078 | 0.53078 | 0.0 | 2.76 Comm | 0.27787 | 0.27787 | 0.27787 | 0.0 | 1.44 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.002923 | 0.002923 | 0.002923 | 0.0 | 0.02 Other | | 1.213 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 898580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898580 -235.07463 -235.07463 -100.2629 103.82095 12.511497 -417.12116 -235.07463 0 898600 -235.07853 -235.07853 -13.910055 17.895634 -22.667867 -36.957932 -235.07853 0 898700 -235.07895 -235.07895 -1.8537372 5.3771408 -3.4665483 -7.4718041 -235.07895 0 898800 -235.07896 -235.07896 -0.39325035 -0.24353545 -0.98211955 0.045903957 -235.07896 0 898900 -235.07896 -235.07896 0.13564898 -0.039028316 -0.081989001 0.52796426 -235.07896 0 899000 -235.07896 -235.07896 0.20938585 0.35370895 0.29729347 -0.022844874 -235.07896 0 899100 -235.07896 -235.07896 -0.084362514 0.11251239 -0.15851817 -0.20708176 -235.07896 0 899200 -235.07896 -235.07896 -0.052729321 -0.077797083 -0.074408735 -0.0059821456 -235.07896 0 899300 -235.07896 -235.07896 -0.0036743321 0.0029558707 -0.0049210008 -0.0090578661 -235.07896 0 899400 -235.07896 -235.07896 -0.0021609629 -0.00041024821 -0.0029935952 -0.0030790454 -235.07896 0 899500 -235.07896 -235.07896 -1.2050373e-07 -7.5792396e-07 1.1418764e-07 2.8222512e-07 -235.07896 0 899600 -235.07896 -235.07896 -7.0501644e-09 3.8179895e-10 6.1192669e-09 -2.7651559e-08 -235.07896 0 899660 -235.07896 -235.07896 -2.3218443e-09 7.2500547e-09 -3.6274776e-09 -1.058811e-08 -235.07896 0 Loop time of 21.6982 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.074634976 -235.078957484 -235.078957484 Force two-norm initial, final = 0.960506 2.92291e-11 Force max component initial, final = 0.910646 2.31174e-11 Final line search alpha, max atom move = 1 2.31174e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.426 | 19.426 | 19.426 | 0.0 | 89.53 Neigh | 0.61726 | 0.61726 | 0.61726 | 0.0 | 2.84 Comm | 0.54603 | 0.54603 | 0.54603 | 0.0 | 2.52 Output | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.08 Modify | 0.0034947 | 0.0034947 | 0.0034947 | 0.0 | 0.02 Other | | 1.089 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899660 -235.18332 -235.18332 -112.53651 109.54478 18.260735 -465.41504 -235.18332 0 899700 -235.18855 -235.18855 -47.011537 -38.351252 -24.89743 -77.78593 -235.18855 0 899800 -235.18884 -235.18884 -0.21748933 -1.1894484 1.0767817 -0.53980136 -235.18884 0 899900 -235.18884 -235.18884 -0.15497054 -0.56155579 -0.098326036 0.19497021 -235.18884 0 900000 -235.18884 -235.18884 -0.045592145 0.019375966 0.066042145 -0.22219455 -235.18884 0 900100 -235.18884 -235.18884 -0.078760286 -0.067641641 -0.054916281 -0.11372293 -235.18884 0 900200 -235.18884 -235.18884 -0.024134745 0.036478839 -0.038098625 -0.07078445 -235.18884 0 900300 -235.18884 -235.18884 0.01783098 0.021301288 0.018190632 0.01400102 -235.18884 0 900400 -235.18884 -235.18884 -0.0035496575 -0.0064670714 0.0011401862 -0.0053220872 -235.18884 0 900500 -235.18884 -235.18884 -0.0012805328 -0.0022529119 -0.0023911291 0.00080244249 -235.18884 0 900577 -235.18884 -235.18884 0.00014254633 -0.00089209337 0.00053144836 0.00078828399 -235.18884 0 Loop time of 18.6016 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.183315127 -235.188841728 -235.188841728 Force two-norm initial, final = 1.06906 2.85735e-06 Force max component initial, final = 1.01574 1.94588e-06 Final line search alpha, max atom move = 1 1.94588e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.497 | 16.497 | 16.497 | 0.0 | 88.69 Neigh | 0.72016 | 0.72016 | 0.72016 | 0.0 | 3.87 Comm | 0.41345 | 0.41345 | 0.41345 | 0.0 | 2.22 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.12 Other | | 0.9477 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 118 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 : 900577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900577 -235.30306 -235.30306 -121.4483 109.12125 26.582479 -500.04863 -235.30306 0 900600 -235.30889 -235.30889 22.529581 10.225795 28.84424 28.518708 -235.30889 0 900700 -235.3096 -235.3096 2.0409583 6.1090097 -5.001061 5.0149264 -235.3096 0 900800 -235.30961 -235.30961 -0.050170213 -0.35156306 -0.44878537 0.64983779 -235.30961 0 900900 -235.30961 -235.30961 -0.28247483 -0.98369662 -1.1912198 1.327492 -235.30961 0 901000 -235.30961 -235.30961 0.033769234 0.19608509 -0.098326218 0.0035488347 -235.30961 0 901100 -235.30961 -235.30961 -0.015841335 0.088993685 -0.17810695 0.041589259 -235.30961 0 901200 -235.30961 -235.30961 0.13879035 0.21864845 0.033005234 0.16471736 -235.30961 0 901300 -235.30961 -235.30961 -0.023071368 -0.015678488 -0.025761906 -0.027773709 -235.30961 0 901400 -235.30961 -235.30961 0.00036896264 -0.0005769057 4.5538183e-05 0.0016382554 -235.30961 0 901500 -235.30961 -235.30961 5.2056022e-10 1.0828706e-07 -8.7241772e-08 -1.9483611e-08 -235.30961 0 901600 -235.30961 -235.30961 3.8780201e-08 4.8923099e-08 3.626107e-08 3.1156433e-08 -235.30961 0 901700 -235.30961 -235.30961 -2.5438264e-10 -7.3825693e-10 -7.8825944e-10 7.6336844e-10 -235.30961 0 901712 -235.30961 -235.30961 1.6912769e-11 -1.5080106e-09 -2.1396661e-10 1.7727155e-09 -235.30961 0 Loop time of 22.7152 on 1 procs for 1135 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303064031 -235.309614518 -235.309614518 Force two-norm initial, final = 1.14543 6.45614e-12 Force max component initial, final = 1.09092 3.8679e-12 Final line search alpha, max atom move = 1 3.8679e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.368 | 20.368 | 20.368 | 0.0 | 89.67 Neigh | 0.60723 | 0.60723 | 0.60723 | 0.0 | 2.67 Comm | 0.52523 | 0.52523 | 0.52523 | 0.0 | 2.31 Output | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.00 Modify | 0.0033624 | 0.0033624 | 0.0033624 | 0.0 | 0.01 Other | | 1.211 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901712 -235.42996 -235.42996 -125.89675 100.65803 37.385793 -515.73408 -235.42996 0 901800 -235.43706 -235.43706 -2.3161406 -6.7180976 4.6469506 -4.8772746 -235.43706 0 901900 -235.43714 -235.43714 0.57728355 0.42978127 -0.79107911 2.0931485 -235.43714 0 902000 -235.43715 -235.43715 -0.08000001 0.29675855 0.39489056 -0.93164914 -235.43715 0 902100 -235.43715 -235.43715 0.15080979 -0.032166502 -0.57443688 1.0590327 -235.43715 0 902200 -235.43715 -235.43715 0.14900788 0.074640052 0.14988185 0.22250174 -235.43715 0 902300 -235.43715 -235.43715 -0.05299935 -0.043951829 -0.023429181 -0.091617038 -235.43715 0 902400 -235.43715 -235.43715 0.0031697575 -0.052891392 -0.033845434 0.096246099 -235.43715 0 902500 -235.43715 -235.43715 -0.0022371271 -0.0038088997 -0.0020010091 -0.00090147262 -235.43715 0 902600 -235.43715 -235.43715 1.9490082e-07 -1.7850073e-06 -2.7387822e-06 5.108492e-06 -235.43715 0 902700 -235.43715 -235.43715 2.4626223e-06 2.7916352e-06 1.0064109e-06 3.5898207e-06 -235.43715 0 902800 -235.43715 -235.43715 8.4593282e-09 -1.7224858e-09 5.8480305e-09 2.125244e-08 -235.43715 0 902851 -235.43715 -235.43715 1.5869901e-08 9.7564905e-09 1.6036768e-08 2.1816446e-08 -235.43715 0 Loop time of 22.783 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429964743 -235.43714641 -235.43714641 Force two-norm initial, final = 1.17787 6.28885e-11 Force max component initial, final = 1.1247 4.75842e-11 Final line search alpha, max atom move = 1 4.75842e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.423 | 20.423 | 20.423 | 0.0 | 89.64 Neigh | 0.63472 | 0.63472 | 0.63472 | 0.0 | 2.79 Comm | 0.53739 | 0.53739 | 0.53739 | 0.0 | 2.36 Output | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.00 Modify | 0.019553 | 0.019553 | 0.019553 | 0.0 | 0.09 Other | | 1.167 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902851 -235.55855 -235.55855 -126.0214 81.510794 51.779096 -511.35409 -235.55855 0 902900 -235.56535 -235.56535 13.701724 1.3897519 38.740522 0.97489902 -235.56535 0 903000 -235.56573 -235.56573 -6.6423151 -6.8625299 -6.4292535 -6.6351621 -235.56573 0 903100 -235.56576 -235.56576 0.2024788 0.55169264 0.69297751 -0.63723374 -235.56576 0 903200 -235.56576 -235.56576 -0.077581826 -0.15608194 -0.11886338 0.042199848 -235.56576 0 903300 -235.56576 -235.56576 -0.0031771498 -0.046459318 0.017732915 0.019194953 -235.56576 0 903400 -235.56576 -235.56576 -0.0019878499 0.011696026 -0.0082929492 -0.0093666269 -235.56576 0 903500 -235.56576 -235.56576 -0.00097714343 -0.0018071765 -0.00060562695 -0.00051862678 -235.56576 0 903600 -235.56576 -235.56576 -7.7764655e-06 -0.00026893977 0.00062436162 -0.00037875125 -235.56576 0 903700 -235.56576 -235.56576 3.2824525e-09 -1.2009189e-08 3.8916154e-09 1.796493e-08 -235.56576 0 903731 -235.56576 -235.56576 -7.7166083e-10 -7.8790672e-10 -1.1100545e-09 -4.170213e-10 -235.56576 0 Loop time of 18.3351 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.558553851 -235.565759653 -235.565759653 Force two-norm initial, final = 1.16388 4.87485e-12 Force max component initial, final = 1.11471 2.41897e-12 Final line search alpha, max atom move = 1 2.41897e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 86.60 Neigh | 1.1805 | 1.1805 | 1.1805 | 0.0 | 6.44 Comm | 0.37966 | 0.37966 | 0.37966 | 0.0 | 2.07 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.01 Other | | 0.8942 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903731 -235.68177 -235.68177 -118.72192 52.470512 69.626037 -478.26232 -235.68177 0 903800 -235.68772 -235.68772 -41.66702 -38.600948 -43.175166 -43.224948 -235.68772 0 903900 -235.68812 -235.68812 -7.2974452 -9.977157 -23.865779 11.950601 -235.68812 0 904000 -235.68822 -235.68822 3.2724808 -0.53232945 3.8016522 6.5481197 -235.68822 0 904100 -235.68823 -235.68823 -0.078872732 -0.052142091 0.077119973 -0.26159608 -235.68823 0 904200 -235.68823 -235.68823 -0.18134999 -0.11077651 -0.32013706 -0.11313642 -235.68823 0 904300 -235.68823 -235.68823 -0.076704116 -0.088732757 -0.14522414 0.003844543 -235.68823 0 904400 -235.68823 -235.68823 -0.044638655 0.037140328 -0.046827883 -0.12422841 -235.68823 0 904500 -235.68823 -235.68823 0.0011558833 0.0011634836 0.0016035161 0.00070065035 -235.68823 0 904508 -235.68823 -235.68823 0.0031132119 -0.00085888751 0.0074521461 0.0027463771 -235.68823 0 Loop time of 17.9821 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.681765202 -235.688232196 -235.688232196 Force two-norm initial, final = 1.08769 1.94802e-05 Force max component initial, final = 1.04218 1.62331e-05 Final line search alpha, max atom move = 1 1.62331e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.874 | 13.874 | 13.874 | 0.0 | 77.15 Neigh | 2.6715 | 2.6715 | 2.6715 | 0.0 | 14.86 Comm | 0.49266 | 0.49266 | 0.49266 | 0.0 | 2.74 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.018501 | 0.018501 | 0.018501 | 0.0 | 0.10 Other | | 0.9253 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 394 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904508 -235.79135 -235.79135 -105.11424 12.414057 89.389574 -417.14635 -235.79135 0 904600 -235.79631 -235.79631 -4.6918993 -5.2850156 -6.0494891 -2.7411932 -235.79631 0 904700 -235.79637 -235.79637 1.6214832 -0.46244996 2.800807 2.5260924 -235.79637 0 904800 -235.79637 -235.79637 0.34831625 0.25467488 0.40798483 0.38228903 -235.79637 0 904900 -235.79637 -235.79637 0.038211683 0.03704302 -0.11093105 0.18852308 -235.79637 0 905000 -235.79637 -235.79637 -0.022479903 0.036564457 -0.24661663 0.14261246 -235.79637 0 905100 -235.79637 -235.79637 0.0038092524 0.0017404329 0.0062759607 0.0034113638 -235.79637 0 905120 -235.79637 -235.79637 -0.00086858926 0.0012804395 -0.0047664827 0.0008802755 -235.79637 0 Loop time of 12.7649 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.791346721 -235.796368242 -235.796368242 Force two-norm initial, final = 0.954848 1.22852e-05 Force max component initial, final = 0.908695 1.03793e-05 Final line search alpha, max atom move = 1 1.03793e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 85.49 Neigh | 0.89887 | 0.89887 | 0.89887 | 0.0 | 7.04 Comm | 0.28034 | 0.28034 | 0.28034 | 0.0 | 2.20 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.017979 | 0.017979 | 0.017979 | 0.0 | 0.14 Other | | 0.6547 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 905120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905120 -235.87898 -235.87898 -83.492006 -33.92841 111.39931 -327.94692 -235.87898 0 905200 -235.88207 -235.88207 7.6552973 2.8818661 11.713322 8.3707038 -235.88207 0 905300 -235.88215 -235.88215 -0.75314137 -2.0769883 -0.26765209 0.085216276 -235.88215 0 905400 -235.88216 -235.88216 -0.33483829 -0.10844488 -0.092512647 -0.80355735 -235.88216 0 905500 -235.88216 -235.88216 0.12285111 0.11537889 0.096912213 0.15626222 -235.88216 0 905600 -235.88216 -235.88216 -0.018661727 -0.00050974885 -0.076759362 0.021283931 -235.88216 0 905700 -235.88216 -235.88216 -0.060622076 -0.12792708 0.0033187984 -0.057257949 -235.88216 0 905764 -235.88216 -235.88216 0.017861275 0.014355683 0.020427544 0.018800598 -235.88216 0 Loop time of 13.1807 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.87898238 -235.882156104 -235.882156104 Force two-norm initial, final = 0.777439 6.85271e-05 Force max component initial, final = 0.714182 4.44693e-05 Final line search alpha, max atom move = 1 4.44693e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 87.55 Neigh | 0.70903 | 0.70903 | 0.70903 | 0.0 | 5.38 Comm | 0.22262 | 0.22262 | 0.22262 | 0.0 | 1.69 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.01 Other | | 0.7073 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905764 -235.93806 -235.93806 -56.383562 -83.705687 132.88701 -218.33201 -235.93806 0 905800 -235.93945 -235.93945 5.722855 11.796823 -4.2599174 9.6316593 -235.93945 0 905900 -235.93953 -235.93953 0.36277052 0.95094081 -1.47336 1.6107308 -235.93953 0 906000 -235.93953 -235.93953 0.81403023 2.2045163 1.4539349 -1.2163605 -235.93953 0 906100 -235.93953 -235.93953 0.038541658 -0.28609829 0.13758674 0.26413653 -235.93953 0 906200 -235.93953 -235.93953 0.030673559 0.017315653 0.050181082 0.024523943 -235.93953 0 906268 -235.93953 -235.93953 0.00089283988 -0.0020340622 -0.013814673 0.018527255 -235.93953 0 Loop time of 10.1556 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.938064697 -235.939531592 -235.939531592 Force two-norm initial, final = 0.597191 5.1647e-05 Force max component initial, final = 0.475366 4.03433e-05 Final line search alpha, max atom move = 1 4.03433e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1146 | 9.1146 | 9.1146 | 0.0 | 89.75 Neigh | 0.37086 | 0.37086 | 0.37086 | 0.0 | 3.65 Comm | 0.17855 | 0.17855 | 0.17855 | 0.0 | 1.76 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.01 Other | | 0.49 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 906268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906268 -235.96561 -235.96561 -26.413629 -129.61801 150.43895 -100.06184 -235.96561 0 906300 -235.96599 -235.96599 6.6573871 3.8935792 5.0304879 11.048094 -235.96599 0 906400 -235.96601 -235.96601 0.61217919 0.60454883 0.32901722 0.90297152 -235.96601 0 906500 -235.96601 -235.96601 -0.021925153 -0.71173988 -0.0056159889 0.65158041 -235.96601 0 906600 -235.96601 -235.96601 0.060095349 -0.33467524 0.10316564 0.41179564 -235.96601 0 906700 -235.96601 -235.96601 -0.10172498 -0.056538857 -0.16898633 -0.079649762 -235.96601 0 906800 -235.96601 -235.96601 0.039245046 0.029293668 0.039064292 0.049377179 -235.96601 0 906900 -235.96601 -235.96601 -0.00085334725 -0.0041346988 -0.013897798 0.015472455 -235.96601 0 907000 -235.96601 -235.96601 -0.0069863173 -0.0077470163 -0.0026185852 -0.01059335 -235.96601 0 907100 -235.96601 -235.96601 -3.3930623e-05 -3.7886567e-06 -5.3908981e-05 -4.409423e-05 -235.96601 0 907200 -235.96601 -235.96601 1.4021875e-06 1.9828724e-06 8.2173727e-07 1.4019528e-06 -235.96601 0 907300 -235.96601 -235.96601 -7.4987211e-08 -1.7676779e-07 -8.6484929e-08 3.8291088e-08 -235.96601 0 907341 -235.96601 -235.96601 1.2502888e-09 1.7731179e-09 8.2458708e-10 1.1531614e-09 -235.96601 0 Loop time of 20.9877 on 1 procs for 1073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.965614157 -235.966012474 -235.966012474 Force two-norm initial, final = 0.487344 6.32584e-12 Force max component initial, final = 0.327499 3.86058e-12 Final line search alpha, max atom move = 1 3.86058e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 90.68 Neigh | 0.28032 | 0.28032 | 0.28032 | 0.0 | 1.34 Comm | 0.44354 | 0.44354 | 0.44354 | 0.0 | 2.11 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.0027111 | 0.0027111 | 0.0027111 | 0.0 | 0.01 Other | | 1.228 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907341 -235.96329 -235.96329 2.0712301 -166.06185 161.56297 10.712568 -235.96329 0 907400 -235.96342 -235.96342 0.074051405 0.15670318 -0.0037794929 0.069230527 -235.96342 0 907500 -235.96342 -235.96342 0.094740622 0.03354546 0.13349356 0.11718285 -235.96342 0 907600 -235.96342 -235.96342 -0.068318923 -0.28226771 -0.042821408 0.12013235 -235.96342 0 907700 -235.96342 -235.96342 0.34019737 0.73497578 0.2264057 0.059210626 -235.96342 0 907800 -235.96342 -235.96342 -0.20606773 0.048321603 -0.33891688 -0.32760789 -235.96342 0 907900 -235.96342 -235.96342 0.0028586251 -0.024282664 -0.013228995 0.046087535 -235.96342 0 907973 -235.96342 -235.96342 -0.019922934 -0.031918604 -0.019698006 -0.0081521914 -235.96342 0 Loop time of 12.3223 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 = -235.96329036 -235.963423026 -235.963423026 Force two-norm initial, final = 0.505166 8.65333e-05 Force max component initial, final = 0.361486 6.9502e-05 Final line search alpha, max atom move = 1 6.9502e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 91.87 Neigh | 0.094891 | 0.094891 | 0.094891 | 0.0 | 0.77 Comm | 0.26937 | 0.26937 | 0.26937 | 0.0 | 2.19 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.017965 | 0.017965 | 0.017965 | 0.0 | 0.15 Other | | 0.6199 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907973 -235.93679 -235.93679 26.375501 -188.77234 164.03221 103.86663 -235.93679 0 908000 -235.9372 -235.9372 5.9128797 -3.7333728 18.480261 2.991751 -235.9372 0 908100 -235.93723 -235.93723 1.962982 3.2215606 1.5087566 1.1586288 -235.93723 0 908200 -235.93723 -235.93723 -0.48927827 -0.90913714 -1.409236 0.85053831 -235.93723 0 908300 -235.93723 -235.93723 -0.074718269 0.07825272 0.79654207 -1.0989496 -235.93723 0 908400 -235.93724 -235.93724 -0.24153579 -0.53180512 -0.17474133 -0.018060943 -235.93724 0 908500 -235.93724 -235.93724 0.086138131 0.16613242 0.18150174 -0.089219773 -235.93724 0 908600 -235.93724 -235.93724 0.08585398 0.13900493 0.18375348 -0.065196474 -235.93724 0 908700 -235.93724 -235.93724 0.0010158691 0.003233955 0.0054105929 -0.0055969405 -235.93724 0 908800 -235.93724 -235.93724 -0.00017977604 -0.00028720504 -0.00048310249 0.0002309794 -235.93724 0 908900 -235.93724 -235.93724 -1.5223652e-07 3.6170421e-07 3.501651e-06 -4.3200647e-06 -235.93724 0 909000 -235.93724 -235.93724 4.0396969e-07 4.3088318e-07 8.8130878e-07 -1.002829e-07 -235.93724 0 909100 -235.93724 -235.93724 5.7486038e-08 6.4166964e-08 4.5345709e-08 6.2945441e-08 -235.93724 0 909133 -235.93724 -235.93724 3.3211018e-09 7.5209174e-10 7.0010503e-09 2.2101634e-09 -235.93724 0 Loop time of 22.6768 on 1 procs for 1160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.936792697 -235.937236358 -235.937236358 Force two-norm initial, final = 0.59221 2.16289e-11 Force max component initial, final = 0.410925 1.52367e-11 Final line search alpha, max atom move = 1 1.52367e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.594 | 20.594 | 20.594 | 0.0 | 90.81 Neigh | 0.3993 | 0.3993 | 0.3993 | 0.0 | 1.76 Comm | 0.40773 | 0.40773 | 0.40773 | 0.0 | 1.80 Output | 0.016869 | 0.016869 | 0.016869 | 0.0 | 0.07 Modify | 0.019227 | 0.019227 | 0.019227 | 0.0 | 0.08 Other | | 1.24 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909133 -235.89409 -235.89409 42.962119 -196.5237 157.76431 167.64575 -235.89409 0 909200 -235.89497 -235.89497 -0.75103104 0.14361575 -1.2176738 -1.1790351 -235.89497 0 909300 -235.895 -235.895 0.50117549 1.322263 0.093639208 0.087624246 -235.895 0 909400 -235.895 -235.895 -0.2049277 -0.50914296 0.0069371409 -0.11257729 -235.895 0 909500 -235.895 -235.895 0.00014025681 -0.0012601636 -0.00060079217 0.0022817262 -235.895 0 909600 -235.895 -235.895 -0.00051859144 -0.0014804274 -0.00010442225 2.907539e-05 -235.895 0 909700 -235.895 -235.895 4.2487339e-08 9.6837431e-07 -9.3068526e-06 8.4659404e-06 -235.895 0 909800 -235.895 -235.895 4.5321483e-08 1.0075286e-08 3.9794331e-08 8.6094833e-08 -235.895 0 909900 -235.895 -235.895 -3.5934341e-08 -3.1057182e-08 -6.6931512e-08 -9.8143287e-09 -235.895 0 909962 -235.895 -235.895 -7.1055447e-10 -1.7049585e-10 -1.5866232e-09 -3.7454438e-10 -235.895 0 Loop time of 16.3835 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 = -235.894089736 -235.894998017 -235.894998017 Force two-norm initial, final = 0.665032 6.25996e-12 Force max component initial, final = 0.427831 3.45354e-12 Final line search alpha, max atom move = 1 3.45354e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.778 | 14.778 | 14.778 | 0.0 | 90.20 Neigh | 0.44686 | 0.44686 | 0.44686 | 0.0 | 2.73 Comm | 0.29008 | 0.29008 | 0.29008 | 0.0 | 1.77 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.01849 | 0.01849 | 0.01849 | 0.0 | 0.11 Other | | 0.8497 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909962 -235.84345 -235.84345 51.183492 -190.04657 143.94828 199.64877 -235.84345 0 910000 -235.84459 -235.84459 11.066495 -1.6336272 27.041002 7.7921087 -235.84459 0 910100 -235.84465 -235.84465 0.61831417 0.51605506 0.67934184 0.6595456 -235.84465 0 910200 -235.84465 -235.84465 -0.022078622 -0.10143817 -0.18997954 0.22518185 -235.84465 0 910300 -235.84465 -235.84465 0.11364174 0.074756992 0.32251059 -0.056342367 -235.84465 0 910400 -235.84465 -235.84465 0.00078916207 0.00062004933 0.0022162965 -0.00046885964 -235.84465 0 910421 -235.84465 -235.84465 0.00086311095 0.0097078511 -0.0052057959 -0.0019127223 -235.84465 0 Loop time of 9.29163 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.843450934 -235.84465289 -235.84465289 Force two-norm initial, final = 0.685416 2.44649e-05 Force max component initial, final = 0.434679 2.11454e-05 Final line search alpha, max atom move = 1 2.11454e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.072 | 8.072 | 8.072 | 0.0 | 86.87 Neigh | 0.44662 | 0.44662 | 0.44662 | 0.0 | 4.81 Comm | 0.22095 | 0.22095 | 0.22095 | 0.0 | 2.38 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.017507 | 0.017507 | 0.017507 | 0.0 | 0.19 Other | | 0.5343 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910421 -235.79212 -235.79212 53.151297 -171.62655 124.45414 206.62631 -235.79212 0 910500 -235.79333 -235.79333 -2.3598148 -1.9468686 1.9023978 -7.0349735 -235.79333 0 910600 -235.79334 -235.79334 0.1613544 0.064418567 0.1686247 0.25101992 -235.79334 0 910700 -235.79334 -235.79334 0.70030794 0.54101784 0.59153682 0.96836917 -235.79334 0 910800 -235.79334 -235.79334 0.00247053 0.011894166 0.043225762 -0.047708338 -235.79334 0 910867 -235.79334 -235.79334 0.00061049151 0.0013772266 0.00083306745 -0.00037881952 -235.79334 0 Loop time of 9.03762 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.792123027 -235.793343388 -235.793343388 Force two-norm initial, final = 0.653765 3.64833e-06 Force max component initial, final = 0.449927 3.0001e-06 Final line search alpha, max atom move = 1 3.0001e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8624 | 7.8624 | 7.8624 | 0.0 | 87.00 Neigh | 0.37617 | 0.37617 | 0.37617 | 0.0 | 4.16 Comm | 0.2567 | 0.2567 | 0.2567 | 0.0 | 2.84 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.5408 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 910867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910867 -235.74586 -235.74586 48.522493 -142.92642 101.53522 186.95869 -235.74586 0 910900 -235.74679 -235.74679 -15.485997 -35.451377 0.6800264 -11.686641 -235.74679 0 911000 -235.74685 -235.74685 -0.25792854 -0.13985766 -0.20116873 -0.43275925 -235.74685 0 911100 -235.74685 -235.74685 -0.47369625 -0.53321467 -0.55625362 -0.33162045 -235.74685 0 911200 -235.74685 -235.74685 0.17224181 0.19807676 0.15120929 0.16743937 -235.74685 0 911300 -235.74685 -235.74685 0.0001666604 0.024329239 -0.065796025 0.041966768 -235.74685 0 911400 -235.74685 -235.74685 0.022097826 0.0081038824 0.039689931 0.018499665 -235.74685 0 911500 -235.74685 -235.74685 0.0074070327 0.006926197 0.005869445 0.0094254561 -235.74685 0 911600 -235.74685 -235.74685 -0.00048042405 -0.00025960696 -0.00074958479 -0.00043208041 -235.74685 0 911700 -235.74685 -235.74685 -7.4680741e-10 -1.6187423e-07 2.114225e-07 -5.1788687e-08 -235.74685 0 911800 -235.74685 -235.74685 5.9800523e-10 -1.663588e-09 9.2980066e-10 2.527803e-09 -235.74685 0 911837 -235.74685 -235.74685 -2.363087e-09 -2.1537947e-09 -1.4181249e-09 -3.5173413e-09 -235.74685 0 Loop time of 19.2397 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.745860964 -235.746847923 -235.746847923 Force two-norm initial, final = 0.566833 1.05923e-11 Force max component initial, final = 0.407155 7.6594e-12 Final line search alpha, max atom move = 1 7.6594e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.201 | 17.201 | 17.201 | 0.0 | 89.40 Neigh | 0.44308 | 0.44308 | 0.44308 | 0.0 | 2.30 Comm | 0.60011 | 0.60011 | 0.60011 | 0.0 | 3.12 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0028601 | 0.0028601 | 0.0028601 | 0.0 | 0.01 Other | | 0.9924 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 911837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911837 -235.70882 -235.70882 38.512557 -110.24135 75.79536 149.98366 -235.70882 0 911900 -235.70944 -235.70944 6.5431425 7.8274715 -1.6936685 13.495625 -235.70944 0 912000 -235.70945 -235.70945 -0.2750531 1.2747604 -0.91985598 -1.1800637 -235.70945 0 912100 -235.70945 -235.70945 -1.8279215 -1.2741229 -0.806375 -3.4032666 -235.70945 0 912200 -235.70945 -235.70945 -0.01456289 -0.029882396 -0.043607816 0.029801541 -235.70945 0 912300 -235.70945 -235.70945 -0.063662842 -0.016213191 -0.10746151 -0.067313829 -235.70945 0 912400 -235.70945 -235.70945 -0.0001538183 -0.0019827213 -9.7317855e-05 0.0016185843 -235.70945 0 912500 -235.70945 -235.70945 1.320678e-06 2.7584551e-07 1.2166793e-06 2.4695093e-06 -235.70945 0 912600 -235.70945 -235.70945 -1.0086274e-07 -3.2940906e-07 4.0641023e-08 -1.3820186e-08 -235.70945 0 912700 -235.70945 -235.70945 4.6867837e-09 -3.8097831e-09 1.9540941e-08 -1.6708073e-09 -235.70945 0 912800 -235.70945 -235.70945 -3.3614208e-10 4.2567871e-10 -8.3640736e-10 -5.976976e-10 -235.70945 0 912829 -235.70945 -235.70945 -3.6676654e-10 -4.8392096e-10 -5.595039e-10 -5.6874746e-11 -235.70945 0 Loop time of 19.4056 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.708820398 -235.709454205 -235.709454205 Force two-norm initial, final = 0.444881 2.28449e-12 Force max component initial, final = 0.326671 1.21863e-12 Final line search alpha, max atom move = 1 1.21863e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.61 | 17.61 | 17.61 | 0.0 | 90.74 Neigh | 0.28822 | 0.28822 | 0.28822 | 0.0 | 1.49 Comm | 0.423 | 0.423 | 0.423 | 0.0 | 2.18 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0028439 | 0.0028439 | 0.0028439 | 0.0 | 0.01 Other | | 1.081 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912829 -235.68377 -235.68377 25.581165 -73.12536 48.866024 101.00283 -235.68377 0 912900 -235.68406 -235.68406 0.52930096 0.70927421 0.74530445 0.13332423 -235.68406 0 913000 -235.68406 -235.68406 0.78217724 0.38708406 0.84674026 1.1127074 -235.68406 0 913100 -235.68406 -235.68406 -0.23650018 -0.32533447 -0.26341524 -0.12075083 -235.68406 0 913200 -235.68406 -235.68406 -0.0033028898 0.012567985 -0.023700809 0.0012241544 -235.68406 0 913300 -235.68406 -235.68406 0.012664316 0.10677048 -0.0090773891 -0.059700145 -235.68406 0 913400 -235.68406 -235.68406 0.049940408 0.075803869 0.03483861 0.039178747 -235.68406 0 913499 -235.68406 -235.68406 -0.0015599254 -0.0013156849 -0.0013841029 -0.0019799886 -235.68406 0 Loop time of 13.1205 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.683768013 -235.684060916 -235.684060916 Force two-norm initial, final = 0.296699 7.93335e-06 Force max component initial, final = 0.220011 4.31276e-06 Final line search alpha, max atom move = 1 4.31276e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.812 | 11.812 | 11.812 | 0.0 | 90.03 Neigh | 0.31021 | 0.31021 | 0.31021 | 0.0 | 2.36 Comm | 0.25445 | 0.25445 | 0.25445 | 0.0 | 1.94 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 0.7418 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 913499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913499 -235.67235 -235.67235 11.63878 -32.936181 21.736402 46.116119 -235.67235 0 913500 -235.67235 -235.67235 -10.049086 -13.560509 -3.3165913 -13.270158 -235.67235 0 913600 -235.67241 -235.67241 0.6863621 0.48306535 -0.5698133 2.1458342 -235.67241 0 913700 -235.67241 -235.67241 -0.68651858 -0.32711671 -0.040592031 -1.691847 -235.67241 0 913800 -235.67241 -235.67241 0.16934297 0.1466846 0.13875267 0.22259163 -235.67241 0 913900 -235.67241 -235.67241 0.010542421 0.016290624 -0.0117917 0.02712834 -235.67241 0 914000 -235.67241 -235.67241 0.027767234 0.006594194 0.021988605 0.054718903 -235.67241 0 914100 -235.67241 -235.67241 -0.0028197914 -0.0020973799 -0.0052251904 -0.0011368039 -235.67241 0 914140 -235.67241 -235.67241 -0.00049406958 0.0022755954 -0.00053255883 -0.0032252453 -235.67241 0 Loop time of 12.4927 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 = -235.672347272 -235.672414167 -235.672414167 Force two-norm initial, final = 0.134728 9.78673e-06 Force max component initial, final = 0.10046 7.02578e-06 Final line search alpha, max atom move = 1 7.02578e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.395 | 11.395 | 11.395 | 0.0 | 91.21 Neigh | 0.10282 | 0.10282 | 0.10282 | 0.0 | 0.82 Comm | 0.32839 | 0.32839 | 0.32839 | 0.0 | 2.63 Output | 0.016625 | 0.016625 | 0.016625 | 0.0 | 0.13 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.02 Other | | 0.6482 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914140 -235.67526 -235.67526 -2.898761 7.7025829 -4.9615909 -11.437275 -235.67526 0 914200 -235.67527 -235.67527 0.091144652 -0.35893336 0.45589879 0.17646852 -235.67527 0 914300 -235.67527 -235.67527 -0.13180585 0.62069513 -0.43983821 -0.57627447 -235.67527 0 914400 -235.67527 -235.67527 -0.13193544 -0.0053612926 -0.30555697 -0.084888051 -235.67527 0 914500 -235.67527 -235.67527 0.030361696 -0.037786715 -0.0063150145 0.13518682 -235.67527 0 914600 -235.67527 -235.67527 2.8927287e-05 -0.00020339407 -0.00039615709 0.00068633302 -235.67527 0 914700 -235.67527 -235.67527 -3.2089727e-05 -1.5145539e-05 -3.7370322e-05 -4.3753319e-05 -235.67527 0 914800 -235.67527 -235.67527 2.8473016e-06 9.5577798e-07 7.140568e-06 4.4555889e-07 -235.67527 0 914900 -235.67527 -235.67527 -1.425143e-07 -1.1847874e-07 5.0219902e-07 -8.1126319e-07 -235.67527 0 914987 -235.67527 -235.67527 -3.2514691e-08 -2.5384195e-08 -1.8343282e-08 -5.3816596e-08 -235.67527 0 Loop time of 16.2847 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.675255759 -235.675266459 -235.675266459 Force two-norm initial, final = 0.0335494 1.35866e-10 Force max component initial, final = 0.0249158 1.17239e-10 Final line search alpha, max atom move = 1 1.17239e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.034 | 15.034 | 15.034 | 0.0 | 92.32 Neigh | 0.040544 | 0.040544 | 0.040544 | 0.0 | 0.25 Comm | 0.32606 | 0.32606 | 0.32606 | 0.0 | 2.00 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.01 Other | | 0.8816 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914987 -235.69229 -235.69229 -17.254983 47.666907 -31.433514 -67.998341 -235.69229 0 915000 -235.6924 -235.6924 -5.8685909 -9.2829735 -2.243768 -6.0790313 -235.6924 0 915100 -235.69242 -235.69242 0.46956434 3.0266839 0.96791357 -2.5859045 -235.69242 0 915200 -235.69243 -235.69243 0.08801998 0.36524324 1.1871125 -1.2882958 -235.69243 0 915300 -235.69243 -235.69243 -0.098186085 -0.29133356 -0.18411537 0.18089067 -235.69243 0 915400 -235.69243 -235.69243 0.0032570293 -0.0040558375 0.0067074579 0.0071194675 -235.69243 0 915500 -235.69243 -235.69243 0.00031595346 0.0026751113 0.00069763321 -0.0024248842 -235.69243 0 915600 -235.69243 -235.69243 0.00028430296 9.3822957e-05 0.00054458842 0.0002144975 -235.69243 0 915700 -235.69243 -235.69243 -5.9041468e-07 -2.8790522e-05 -2.7284557e-05 5.4303835e-05 -235.69243 0 915800 -235.69243 -235.69243 -1.8427304e-08 -2.2321883e-08 -1.3994906e-08 -1.8965122e-08 -235.69243 0 915900 -235.69243 -235.69243 4.9762971e-09 -5.5180702e-09 2.4769922e-08 -4.3229603e-09 -235.69243 0 916000 -235.69243 -235.69243 -1.2040058e-09 1.55441e-10 -2.1738065e-09 -1.5936518e-09 -235.69243 0 916061 -235.69243 -235.69243 -3.200385e-10 -1.0581495e-09 -2.730111e-10 3.7104507e-10 -235.69243 0 Loop time of 20.8421 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.692291297 -235.692427026 -235.692427026 Force two-norm initial, final = 0.196798 2.90136e-12 Force max component initial, final = 0.148132 2.30488e-12 Final line search alpha, max atom move = 1 2.30488e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.993 | 18.993 | 18.993 | 0.0 | 91.13 Neigh | 0.24357 | 0.24357 | 0.24357 | 0.0 | 1.17 Comm | 0.40444 | 0.40444 | 0.40444 | 0.0 | 1.94 Output | 0.01688 | 0.01688 | 0.01688 | 0.0 | 0.08 Modify | 0.0030787 | 0.0030787 | 0.0030787 | 0.0 | 0.01 Other | | 1.182 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916061 -235.72236 -235.72236 -30.73516 84.936632 -57.665821 -119.47629 -235.72236 0 916100 -235.72275 -235.72275 3.9787571 2.4441984 3.5913953 5.9006776 -235.72275 0 916200 -235.72277 -235.72277 0.23619779 -0.018805419 1.4070079 -0.67960908 -235.72277 0 916300 -235.72277 -235.72277 -0.26439587 -0.21350385 -0.31248023 -0.26720352 -235.72277 0 916400 -235.72277 -235.72277 0.08718944 0.11657461 0.17437142 -0.029377715 -235.72277 0 916500 -235.72277 -235.72277 -0.042650688 -0.046844496 -0.033300967 -0.047806602 -235.72277 0 916600 -235.72277 -235.72277 -0.0010890265 0.00099727887 -0.0011752243 -0.0030891342 -235.72277 0 916700 -235.72277 -235.72277 0.00015896722 0.00036632024 8.7700515e-05 2.2880908e-05 -235.72277 0 916800 -235.72277 -235.72277 -2.0957847e-07 1.5509185e-06 2.6696059e-06 -4.8492598e-06 -235.72277 0 916900 -235.72277 -235.72277 4.9858996e-09 5.7615101e-09 5.3618661e-09 3.8343227e-09 -235.72277 0 916995 -235.72277 -235.72277 -9.9545254e-11 8.1058328e-11 -3.8115898e-10 1.4648885e-12 -235.72277 0 Loop time of 18.208 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.72236275 -235.722772734 -235.722772734 Force two-norm initial, final = 0.348824 2.27871e-12 Force max component initial, final = 0.260262 8.30295e-13 Final line search alpha, max atom move = 1 8.30295e-13 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.496 | 16.496 | 16.496 | 0.0 | 90.60 Neigh | 0.23258 | 0.23258 | 0.23258 | 0.0 | 1.28 Comm | 0.31233 | 0.31233 | 0.31233 | 0.0 | 1.72 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.015036 | 0.015036 | 0.015036 | 0.0 | 0.08 Other | | 1.151 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 916995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916995 -235.76337 -235.76337 -41.356241 119.49098 -82.509829 -161.04987 -235.76337 0 917000 -235.76384 -235.76384 -79.671098 -20.57628 -154.60853 -63.828482 -235.76384 0 917100 -235.76413 -235.76413 4.4710754 7.2824987 5.449237 0.68149054 -235.76413 0 917200 -235.76413 -235.76413 -0.11146253 -0.42299419 0.30267207 -0.21406548 -235.76413 0 917300 -235.76413 -235.76413 -0.01917658 0.4811717 -0.11918107 -0.41952037 -235.76413 0 917400 -235.76413 -235.76413 -0.014778478 -0.0032464645 -0.060103469 0.0190145 -235.76413 0 917500 -235.76413 -235.76413 -0.0041684972 -0.0025652016 0.0079642703 -0.01790456 -235.76413 0 917600 -235.76413 -235.76413 0.0008058236 0.014117986 -0.024518591 0.012818076 -235.76413 0 917700 -235.76413 -235.76413 -0.00010490774 -0.00017876906 2.286654e-05 -0.0001588207 -235.76413 0 917800 -235.76413 -235.76413 9.8424122e-06 -4.7522151e-05 -5.5892202e-05 0.00013294159 -235.76413 0 917900 -235.76413 -235.76413 -5.5115701e-09 -8.3815391e-09 -5.1836734e-09 -2.9694978e-09 -235.76413 0 918000 -235.76413 -235.76413 -5.5335678e-09 -1.5129631e-10 -6.404847e-09 -1.004456e-08 -235.76413 0 918020 -235.76413 -235.76413 -6.2276573e-09 -3.5323272e-09 -5.1913682e-09 -9.9592763e-09 -235.76413 0 Loop time of 20.0641 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.763374085 -235.764129876 -235.764129876 Force two-norm initial, final = 0.479855 2.60428e-11 Force max component initial, final = 0.350796 2.16946e-11 Final line search alpha, max atom move = 1 2.16946e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.073 | 18.073 | 18.073 | 0.0 | 90.08 Neigh | 0.46876 | 0.46876 | 0.46876 | 0.0 | 2.34 Comm | 0.43535 | 0.43535 | 0.43535 | 0.0 | 2.17 Output | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.00 Modify | 0.0028434 | 0.0028434 | 0.0028434 | 0.0 | 0.01 Other | | 1.084 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 918020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918020 -235.81203 -235.81203 -49.200476 148.11729 -105.9237 -189.79501 -235.81203 0 918100 -235.81309 -235.81309 -3.6501933 2.0622988 -7.3163289 -5.6965499 -235.81309 0 918200 -235.8131 -235.8131 -0.14853857 -0.37016972 -0.37079615 0.29535015 -235.8131 0 918300 -235.8131 -235.8131 -0.053447204 0.31320072 0.020728892 -0.49427123 -235.8131 0 918400 -235.8131 -235.8131 0.12624008 0.11154203 0.22288087 0.044297348 -235.8131 0 918500 -235.8131 -235.8131 -0.0047328356 0.012368995 -0.026754829 0.00018732706 -235.8131 0 918600 -235.8131 -235.8131 -2.8364694e-05 -0.00012534173 4.2416346e-05 -2.1686999e-06 -235.8131 0 918700 -235.8131 -235.8131 -1.3177789e-06 4.1681261e-06 -1.6450525e-06 -6.4764102e-06 -235.8131 0 918732 -235.8131 -235.8131 -4.8779606e-08 -9.3641633e-07 -1.6186424e-06 2.4087199e-06 -235.8131 0 Loop time of 14.127 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.812033219 -235.813099775 -235.813099775 Force two-norm initial, final = 0.581456 6.68715e-09 Force max component initial, final = 0.413363 5.2465e-09 Final line search alpha, max atom move = 1 5.2465e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.479 | 12.479 | 12.479 | 0.0 | 88.33 Neigh | 0.48631 | 0.48631 | 0.48631 | 0.0 | 3.44 Comm | 0.37916 | 0.37916 | 0.37916 | 0.0 | 2.68 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.018255 | 0.018255 | 0.018255 | 0.0 | 0.13 Other | | 0.764 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 918732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918732 -235.86365 -235.86365 -50.832142 172.8433 -126.94813 -198.39159 -235.86365 0 918800 -235.86482 -235.86482 -2.2484519 -9.1045778 0.70303653 1.6561855 -235.86482 0 918900 -235.86486 -235.86486 0.16353347 0.40159745 -0.18246556 0.27146853 -235.86486 0 919000 -235.86486 -235.86486 0.1093131 0.37328392 -0.17882014 0.13347553 -235.86486 0 919100 -235.86486 -235.86486 -0.5307606 -0.48086638 -0.44159811 -0.66981731 -235.86486 0 919200 -235.86486 -235.86486 -0.023887701 -0.026191099 -0.018140643 -0.027331362 -235.86486 0 919300 -235.86486 -235.86486 0.0031585896 -0.0075549822 0.003748679 0.013282072 -235.86486 0 919400 -235.86486 -235.86486 -0.00038633349 -0.00032059748 0.0010523173 -0.0018907203 -235.86486 0 919446 -235.86486 -235.86486 -2.9238809e-07 0.00019236869 -0.00014708353 -4.6162327e-05 -235.86486 0 Loop time of 14.6963 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 = -235.863647481 -235.864860379 -235.864860379 Force two-norm initial, final = 0.644804 6.85704e-07 Force max component initial, final = 0.43203 4.18738e-07 Final line search alpha, max atom move = 1 4.18738e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.648 | 12.648 | 12.648 | 0.0 | 86.06 Neigh | 0.81518 | 0.81518 | 0.81518 | 0.0 | 5.55 Comm | 0.48424 | 0.48424 | 0.48424 | 0.0 | 3.29 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 0.01 Other | | 0.7467 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919446 -235.91199 -235.91199 -46.890738 187.05792 -144.23893 -183.4912 -235.91199 0 919500 -235.913 -235.913 -4.1159691 15.250387 -19.457016 -8.1412791 -235.913 0 919600 -235.91308 -235.91308 -1.8052014 0.01008909 -4.2697042 -1.1559891 -235.91308 0 919700 -235.91308 -235.91308 0.056457731 0.27533553 0.10336432 -0.20932666 -235.91308 0 919800 -235.91308 -235.91308 0.46438074 0.52520422 0.079002944 0.78893505 -235.91308 0 919900 -235.91308 -235.91308 -0.0046770006 0.026190006 0.034557387 -0.074778394 -235.91308 0 920000 -235.91308 -235.91308 -0.022493607 -0.0048533284 -0.0059141458 -0.056713348 -235.91308 0 920100 -235.91308 -235.91308 -0.048041079 -0.031544455 -0.03048966 -0.082089122 -235.91308 0 920200 -235.91308 -235.91308 -0.001333716 0.00089585271 0.001442008 -0.0063390087 -235.91308 0 920300 -235.91308 -235.91308 -5.8846709e-06 4.4958391e-05 -7.1093851e-05 8.4814468e-06 -235.91308 0 920400 -235.91308 -235.91308 7.4598654e-09 2.6879404e-08 3.0368881e-08 -3.486869e-08 -235.91308 0 920500 -235.91308 -235.91308 -6.0535684e-09 -1.1436003e-08 -3.7847114e-09 -2.9399907e-09 -235.91308 0 920600 -235.91308 -235.91308 -1.4369799e-10 1.0269418e-10 -2.6479267e-09 2.1141385e-09 -235.91308 0 920700 -235.91308 -235.91308 2.490631e-09 1.317404e-09 1.7307892e-09 4.4236998e-09 -235.91308 0 920709 -235.91308 -235.91308 1.4623654e-09 2.5460009e-09 3.6401523e-09 -1.799057e-09 -235.91308 0 Loop time of 25.2623 on 1 procs for 1263 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.911992812 -235.913080815 -235.913080815 Force two-norm initial, final = 0.658589 1.06522e-11 Force max component initial, final = 0.407295 7.92691e-12 Final line search alpha, max atom move = 1 7.92691e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.529 | 22.529 | 22.529 | 0.0 | 89.18 Neigh | 0.83112 | 0.83112 | 0.83112 | 0.0 | 3.29 Comm | 0.52669 | 0.52669 | 0.52669 | 0.0 | 2.08 Output | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.00 Modify | 0.020384 | 0.020384 | 0.020384 | 0.0 | 0.08 Other | | 1.355 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 107 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 : 920709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920709 -235.94946 -235.94946 -36.757536 189.3272 -156.24118 -143.35863 -235.94946 0 920800 -235.95017 -235.95017 -5.7734165 1.4962959 -7.3322413 -11.484304 -235.95017 0 920900 -235.95018 -235.95018 -0.28404845 0.93261583 0.07471168 -1.8594729 -235.95018 0 921000 -235.95018 -235.95018 -0.11066114 -0.49813497 0.18655511 -0.020403546 -235.95018 0 921100 -235.95018 -235.95018 0.23601536 0.30827543 0.16086725 0.23890339 -235.95018 0 921200 -235.95018 -235.95018 0.0017763393 -0.0053890944 0.0049889686 0.0057291439 -235.95018 0 921258 -235.95018 -235.95018 0.0010466567 0.0019767909 0.00209332 -0.00093014095 -235.95018 0 Loop time of 11.203 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.949463838 -235.950181596 -235.950181596 Force two-norm initial, final = 0.623563 8.13596e-06 Force max component initial, final = 0.412187 4.55821e-06 Final line search alpha, max atom move = 1 4.55821e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6336 | 9.6336 | 9.6336 | 0.0 | 85.99 Neigh | 0.63207 | 0.63207 | 0.63207 | 0.0 | 5.64 Comm | 0.34455 | 0.34455 | 0.34455 | 0.0 | 3.08 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.01 Other | | 0.591 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 921258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921258 -235.96792 -235.96792 -16.899955 179.47502 -161.58022 -68.594656 -235.96792 0 921300 -235.96819 -235.96819 -1.9894668 -6.798264 -1.4776046 2.3074681 -235.96819 0 921400 -235.9682 -235.9682 -0.28934315 0.23670842 -1.279681 0.17494307 -235.9682 0 921500 -235.9682 -235.9682 -0.1468659 0.10584776 -0.32280019 -0.22364528 -235.9682 0 921600 -235.9682 -235.9682 0.021868828 0.033840408 0.019925126 0.011840948 -235.9682 0 921690 -235.9682 -235.9682 -0.00043404053 0.00057696056 0.00037928815 -0.0022583703 -235.9682 0 Loop time of 8.52693 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.967918871 -235.968201348 -235.968201348 Force two-norm initial, final = 0.547934 9.79207e-06 Force max component initial, final = 0.390702 4.91643e-06 Final line search alpha, max atom move = 1 4.91643e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6289 | 7.6289 | 7.6289 | 0.0 | 89.47 Neigh | 0.19316 | 0.19316 | 0.19316 | 0.0 | 2.27 Comm | 0.26872 | 0.26872 | 0.26872 | 0.0 | 3.15 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.01 Other | | 0.4348 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921690 -235.96 -235.96 8.8128609 154.49911 -159.23172 31.171185 -235.96 0 921700 -235.96013 -235.96013 -15.638238 -20.682511 1.5645595 -27.796761 -235.96013 0 921800 -235.96015 -235.96015 0.17133405 -0.63840483 0.73072673 0.42168027 -235.96015 0 921900 -235.96015 -235.96015 -0.52908337 -1.1444857 0.88228675 -1.3250511 -235.96015 0 922000 -235.96015 -235.96015 0.22016328 0.66846931 -0.26852929 0.26054984 -235.96015 0 922100 -235.96015 -235.96015 0.079577586 0.095677535 0.16439759 -0.021342366 -235.96015 0 922200 -235.96015 -235.96015 -0.0025094309 0.011653058 -0.014060162 -0.0051211894 -235.96015 0 922219 -235.96015 -235.96015 -0.0073855568 -0.008662022 -0.010474313 -0.0030203359 -235.96015 0 Loop time of 10.3771 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.960000777 -235.960150085 -235.960150085 Force two-norm initial, final = 0.488273 3.78543e-05 Force max component initial, final = 0.346615 2.28074e-05 Final line search alpha, max atom move = 1 2.28074e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4293 | 9.4293 | 9.4293 | 0.0 | 90.87 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 1.50 Comm | 0.21023 | 0.21023 | 0.21023 | 0.0 | 2.03 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.01 Other | | 0.5806 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 922219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922219 -235.92106 -235.92106 39.064966 116.0861 -149.07207 150.18086 -235.92106 0 922300 -235.92178 -235.92178 9.6529804 8.7192144 11.773364 8.4663628 -235.92178 0 922400 -235.92179 -235.92179 0.025542776 -0.5994998 0.20848934 0.46763879 -235.92179 0 922500 -235.92179 -235.92179 0.53839286 0.60431058 0.096603962 0.91426404 -235.92179 0 922600 -235.92179 -235.92179 -0.06577495 -0.19288282 0.0036361856 -0.0080782145 -235.92179 0 922700 -235.92179 -235.92179 -0.048581071 -0.052770375 0.10344723 -0.19642007 -235.92179 0 922800 -235.92179 -235.92179 -0.047062864 0.0071026631 -0.032969035 -0.11532222 -235.92179 0 922900 -235.92179 -235.92179 -0.00013343486 0.00067329269 0.012494486 -0.013568084 -235.92179 0 923000 -235.92179 -235.92179 -9.2548202e-05 1.1807792e-05 -0.00016257393 -0.00012687847 -235.92179 0 923100 -235.92179 -235.92179 1.3415168e-08 -4.9662772e-09 1.7596084e-08 2.7615698e-08 -235.92179 0 923165 -235.92179 -235.92179 1.3637706e-08 1.6321634e-08 3.1384885e-08 -6.7933995e-09 -235.92179 0 Loop time of 18.7724 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.921056835 -235.921788963 -235.921788963 Force two-norm initial, final = 0.531852 7.85787e-11 Force max component initial, final = 0.32692 6.83435e-11 Final line search alpha, max atom move = 1 6.83435e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.954 | 16.954 | 16.954 | 0.0 | 90.31 Neigh | 0.48318 | 0.48318 | 0.48318 | 0.0 | 2.57 Comm | 0.37768 | 0.37768 | 0.37768 | 0.0 | 2.01 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0028858 | 0.0028858 | 0.0028858 | 0.0 | 0.02 Other | | 0.9545 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 923165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923165 -235.85081 -235.85081 70.995626 68.658493 -132.22487 276.55326 -235.85081 0 923200 -235.85281 -235.85281 -14.832754 -38.299401 4.7464166 -10.945277 -235.85281 0 923300 -235.85296 -235.85296 -0.33631712 -2.0729197 0.20810197 0.85586641 -235.85296 0 923400 -235.85297 -235.85297 -0.27193204 -2.4913791 1.2911354 0.3844475 -235.85297 0 923500 -235.85297 -235.85297 0.044377204 0.10762472 0.010571278 0.014935611 -235.85297 0 923600 -235.85297 -235.85297 -0.011301747 -0.032646944 -0.028578691 0.027320395 -235.85297 0 923700 -235.85297 -235.85297 -0.021238022 -0.0052931639 -0.021385027 -0.037035875 -235.85297 0 923800 -235.85297 -235.85297 0.0041097015 0.0068446764 0.010628236 -0.0051438085 -235.85297 0 923900 -235.85297 -235.85297 1.3860749e-05 -0.00010466761 0.00012255253 2.3697323e-05 -235.85297 0 923916 -235.85297 -235.85297 6.0362256e-05 -0.0023660275 0.0020995 0.00044761429 -235.85297 0 Loop time of 15.392 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.850806219 -235.852966256 -235.852966256 Force two-norm initial, final = 0.6998 7.02357e-06 Force max component initial, final = 0.602069 5.15151e-06 Final line search alpha, max atom move = 1 5.15151e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.331 | 13.331 | 13.331 | 0.0 | 86.61 Neigh | 0.92364 | 0.92364 | 0.92364 | 0.0 | 6.00 Comm | 0.31579 | 0.31579 | 0.31579 | 0.0 | 2.05 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.12 Other | | 0.8024 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 923916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923916 -235.75358 -235.75358 99.420339 17.470117 -111.5348 392.3257 -235.75358 0 924000 -235.75767 -235.75767 6.9902651 8.2086034 22.142499 -9.3803074 -235.75767 0 924100 -235.7577 -235.7577 -0.13240376 -0.97921568 -1.3947833 1.9767877 -235.7577 0 924200 -235.7577 -235.7577 -0.37259137 -0.46311178 -0.4865933 -0.16806903 -235.7577 0 924300 -235.75771 -235.75771 0.11566234 0.097694397 0.041958081 0.20733454 -235.75771 0 924400 -235.75771 -235.75771 0.0098502458 0.031440576 -0.0047695614 0.0028797229 -235.75771 0 924500 -235.75771 -235.75771 0.0082937846 0.014215459 0.0071761117 0.0034897828 -235.75771 0 924600 -235.75771 -235.75771 0.030055004 0.039149823 0.046112408 0.0049027806 -235.75771 0 924667 -235.75771 -235.75771 -0.00023265201 -0.0076599515 0.0043458062 0.0026161892 -235.75771 0 Loop time of 15.2585 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.753578982 -235.757705719 -235.757705719 Force two-norm initial, final = 0.912999 2.01411e-05 Force max component initial, final = 0.854256 1.66838e-05 Final line search alpha, max atom move = 1 1.66838e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 87.06 Neigh | 0.75063 | 0.75063 | 0.75063 | 0.0 | 4.92 Comm | 0.28533 | 0.28533 | 0.28533 | 0.0 | 1.87 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.01 Other | | 0.9366 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 924667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924667 -235.63699 -235.63699 121.18058 -31.356704 -89.288862 484.1873 -235.63699 0 924700 -235.64262 -235.64262 3.7784894 -0.4042185 1.8446486 9.8950381 -235.64262 0 924800 -235.64303 -235.64303 0.98747805 2.2295328 1.2834247 -0.55052326 -235.64303 0 924900 -235.64303 -235.64303 0.11650646 2.3288676 -1.117045 -0.86230326 -235.64303 0 925000 -235.64304 -235.64304 1.0445569 0.45794406 1.3978097 1.2779169 -235.64304 0 925100 -235.64304 -235.64304 -0.31702427 -0.45788857 -0.40895101 -0.084233238 -235.64304 0 925200 -235.64304 -235.64304 0.11322484 -0.064520431 -0.12311659 0.52731155 -235.64304 0 925300 -235.64304 -235.64304 0.12911903 0.25532709 0.2745706 -0.1425406 -235.64304 0 925400 -235.64304 -235.64304 0.023558577 -0.06775363 0.18778139 -0.049352029 -235.64304 0 925500 -235.64304 -235.64304 -2.7731275e-05 0.00018847052 0.00038823252 -0.00065989687 -235.64304 0 925600 -235.64304 -235.64304 -2.5956697e-05 -1.3811493e-05 -3.320559e-05 -3.0853009e-05 -235.64304 0 925700 -235.64304 -235.64304 2.0252245e-07 2.2381565e-06 -1.2278527e-06 -4.0273649e-07 -235.64304 0 925800 -235.64304 -235.64304 -1.3469385e-08 -1.2041715e-08 3.8604107e-08 -6.6970545e-08 -235.64304 0 925860 -235.64304 -235.64304 -3.3566647e-09 1.2346119e-08 1.4426602e-09 -2.3858774e-08 -235.64304 0 Loop time of 23.7258 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.636994186 -235.643036833 -235.643036833 Force two-norm initial, final = 1.10422 5.86604e-11 Force max component initial, final = 1.05454 5.19531e-11 Final line search alpha, max atom move = 1 5.19531e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.151 | 21.151 | 21.151 | 0.0 | 89.15 Neigh | 0.75627 | 0.75627 | 0.75627 | 0.0 | 3.19 Comm | 0.38513 | 0.38513 | 0.38513 | 0.0 | 1.62 Output | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.00 Modify | 0.019575 | 0.019575 | 0.019575 | 0.0 | 0.08 Other | | 1.413 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 108 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 : 925860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925860 -235.50984 -235.50984 134.57329 -71.777962 -69.236967 544.7348 -235.50984 0 925900 -235.51667 -235.51667 -30.74996 -6.3972516 -40.120203 -45.732424 -235.51667 0 926000 -235.51721 -235.51721 7.453995 -1.1333159 13.566056 9.929245 -235.51721 0 926100 -235.51722 -235.51722 0.18078721 -0.0083676233 0.23373495 0.31699431 -235.51722 0 926200 -235.51722 -235.51722 -0.042721906 -0.044411887 -0.025544975 -0.058208856 -235.51722 0 926300 -235.51722 -235.51722 -0.018277294 -0.027312974 0.10240811 -0.12992702 -235.51722 0 926400 -235.51722 -235.51722 -5.433196e-05 0.00066667517 -0.00066641698 -0.00016325407 -235.51722 0 926500 -235.51722 -235.51722 -0.00051797058 -0.00025845792 -0.00079382379 -0.00050163003 -235.51722 0 926600 -235.51722 -235.51722 -4.5219211e-07 -1.2267547e-06 -3.2754938e-07 1.9772775e-07 -235.51722 0 926700 -235.51722 -235.51722 1.456891e-08 1.1628484e-08 1.7599388e-08 1.4478857e-08 -235.51722 0 926800 -235.51722 -235.51722 -7.4575625e-09 -1.0784405e-08 -4.3407229e-09 -7.2475595e-09 -235.51722 0 926835 -235.51722 -235.51722 2.911981e-10 3.2893014e-11 2.8721767e-10 5.5348363e-10 -235.51722 0 Loop time of 19.6837 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.50984047 -235.517221179 -235.517221179 Force two-norm initial, final = 1.23922 2.33921e-12 Force max component initial, final = 1.18677 1.2056e-12 Final line search alpha, max atom move = 1 1.2056e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.356 | 17.356 | 17.356 | 0.0 | 88.17 Neigh | 0.81152 | 0.81152 | 0.81152 | 0.0 | 4.12 Comm | 0.41501 | 0.41501 | 0.41501 | 0.0 | 2.11 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.018967 | 0.018967 | 0.018967 | 0.0 | 0.10 Other | | 1.082 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926835 -235.38033 -235.38033 139.98676 -99.995473 -51.401474 571.35722 -235.38033 0 926900 -235.38801 -235.38801 -3.4467254 -4.5431333 -5.3582214 -0.43882138 -235.38801 0 927000 -235.38819 -235.38819 0.51569353 -0.364403 3.0375496 -1.1260661 -235.38819 0 927100 -235.38819 -235.38819 1.1034787 1.2379545 0.67760653 1.394875 -235.38819 0 927200 -235.3882 -235.3882 -0.30789916 -0.34568651 -0.086023286 -0.49198768 -235.3882 0 927300 -235.3882 -235.3882 -0.023515666 -0.069190424 0.11260361 -0.11396019 -235.3882 0 927400 -235.3882 -235.3882 -0.0066767619 0.0094827287 -0.0034899439 -0.02602307 -235.3882 0 927500 -235.3882 -235.3882 -0.00050697838 0.0036994123 0.00065713427 -0.0058774817 -235.3882 0 927600 -235.3882 -235.3882 -0.0028644845 0.011235147 0.00068680258 -0.020515403 -235.3882 0 927700 -235.3882 -235.3882 -1.8489938e-06 -6.9432917e-06 9.5375212e-06 -8.1412108e-06 -235.3882 0 927800 -235.3882 -235.3882 -1.687227e-06 -1.7180446e-06 -1.0295946e-06 -2.3140418e-06 -235.3882 0 927900 -235.3882 -235.3882 -8.4950134e-09 8.7815901e-09 1.7893331e-08 -5.2159962e-08 -235.3882 0 927964 -235.3882 -235.3882 2.773116e-10 8.1968464e-09 1.4069127e-08 -2.1434039e-08 -235.3882 0 Loop time of 22.6221 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380327374 -235.388195857 -235.388195857 Force two-norm initial, final = 1.30251 5.94358e-11 Force max component initial, final = 1.24522 4.67053e-11 Final line search alpha, max atom move = 1 4.67053e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.93 | 19.93 | 19.93 | 0.0 | 88.10 Neigh | 0.91722 | 0.91722 | 0.91722 | 0.0 | 4.05 Comm | 0.4141 | 0.4141 | 0.4141 | 0.0 | 1.83 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.0029736 | 0.0029736 | 0.0029736 | 0.0 | 0.01 Other | | 1.357 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927964 -235.25504 -235.25504 138.43585 -116.03693 -36.550127 567.8946 -235.25504 0 928000 -235.26201 -235.26201 -7.8685284 29.12712 4.8962225 -57.628928 -235.26201 0 928100 -235.26259 -235.26259 -0.17341774 0.67522561 0.40605149 -1.6015303 -235.26259 0 928200 -235.26261 -235.26261 -0.48390996 -0.4397687 -0.6830034 -0.32895776 -235.26261 0 928300 -235.26261 -235.26261 -0.1449912 -0.3996006 -0.0038433956 -0.031529605 -235.26261 0 928400 -235.26261 -235.26261 -0.11217421 -0.2302623 -0.14771723 0.041456905 -235.26261 0 928500 -235.26261 -235.26261 0.21574666 0.39911555 0.4141047 -0.16598026 -235.26261 0 928600 -235.26261 -235.26261 0.14725152 0.1352538 0.14731984 0.15918093 -235.26261 0 928700 -235.26261 -235.26261 -0.026252441 0.045716273 -0.035610828 -0.088862766 -235.26261 0 928800 -235.26261 -235.26261 -0.0035948569 0.0048159177 -0.012699803 -0.0029006859 -235.26261 0 928887 -235.26261 -235.26261 0.010943483 -0.0036094088 0.015559168 0.020880688 -235.26261 0 Loop time of 18.705 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255044251 -235.262613399 -235.262613399 Force two-norm initial, final = 1.29847 5.80033e-05 Force max component initial, final = 1.23814 4.55182e-05 Final line search alpha, max atom move = 1 4.55182e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.453 | 16.453 | 16.453 | 0.0 | 87.96 Neigh | 0.80621 | 0.80621 | 0.80621 | 0.0 | 4.31 Comm | 0.45478 | 0.45478 | 0.45478 | 0.0 | 2.43 Output | 0.016785 | 0.016785 | 0.016785 | 0.0 | 0.09 Modify | 0.019031 | 0.019031 | 0.019031 | 0.0 | 0.10 Other | | 0.955 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 117 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 : 928887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928887 -235.24247 -235.24247 20.839503 1.0887061 -25.824631 87.254433 -235.24247 0 928900 -235.24262 -235.24262 16.073084 26.695505 5.6692893 15.854458 -235.24262 0 929000 -235.24266 -235.24266 -0.41306474 -2.7359823 -0.40704588 1.903834 -235.24266 0 929100 -235.24266 -235.24266 0.00043295703 -0.0051052056 -0.045362449 0.051766525 -235.24266 0 929200 -235.24266 -235.24266 0.00034288493 -0.00012222463 0.0024503853 -0.0012995059 -235.24266 0 929300 -235.24266 -235.24266 8.58837e-05 8.2291011e-05 0.00042306435 -0.00024770426 -235.24266 0 929400 -235.24266 -235.24266 5.616661e-09 -4.8904593e-08 4.9447507e-08 1.6307069e-08 -235.24266 0 929419 -235.24266 -235.24266 7.9292627e-10 8.2392065e-09 -1.3757988e-08 7.8975601e-09 -235.24266 0 Loop time of 10.3859 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.242472072 -235.242658884 -235.242658884 Force two-norm initial, final = 0.203285 4.00305e-11 Force max component initial, final = 0.190311 3.00102e-11 Final line search alpha, max atom move = 1 3.00102e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4304 | 9.4304 | 9.4304 | 0.0 | 90.80 Neigh | 0.19445 | 0.19445 | 0.19445 | 0.0 | 1.87 Comm | 0.15727 | 0.15727 | 0.15727 | 0.0 | 1.51 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.01 Other | | 0.602 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929419 -235.1173 -235.1173 132.56082 -120.32204 -29.378643 547.38314 -235.1173 0 929500 -235.12399 -235.12399 -2.9459694 -9.2106352 7.7654713 -7.3927443 -235.12399 0 929600 -235.12413 -235.12413 0.66220522 1.9109501 0.62994579 -0.55428018 -235.12413 0 929700 -235.12414 -235.12414 1.1021507 1.0680667 1.0812968 1.1570886 -235.12414 0 929800 -235.12414 -235.12414 -0.12409377 -0.15715401 -0.13937171 -0.075755604 -235.12414 0 929900 -235.12414 -235.12414 -0.14261476 -0.028404181 -0.2734075 -0.12603261 -235.12414 0 930000 -235.12414 -235.12414 -0.016849698 -0.011504198 -0.025355272 -0.013689624 -235.12414 0 930100 -235.12414 -235.12414 -0.0051337721 -0.011478387 -0.00080463355 -0.0031182956 -235.12414 0 930191 -235.12414 -235.12414 -6.5460714e-08 9.6504525e-07 -6.1299559e-07 -5.4843181e-07 -235.12414 0 Loop time of 15.8323 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.117296313 -235.124137789 -235.124137789 Force two-norm initial, final = 1.25426 3.17028e-09 Force max component initial, final = 1.19397 2.10621e-09 Final line search alpha, max atom move = 1 2.10621e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 87.04 Neigh | 0.85689 | 0.85689 | 0.85689 | 0.0 | 5.41 Comm | 0.28571 | 0.28571 | 0.28571 | 0.0 | 1.80 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0020776 | 0.0020776 | 0.0020776 | 0.0 | 0.01 Other | | 0.9072 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930191 -235.01272 -235.01272 119.79333 -116.40297 -20.580485 496.36343 -235.01272 0 930200 -235.01683 -235.01683 -232.89418 -308.14028 -109.28734 -281.25492 -235.01683 0 930300 -235.01822 -235.01822 6.0950163 1.061407 6.3438928 10.879749 -235.01822 0 930400 -235.01824 -235.01824 1.0377634 0.18214564 -3.982105 6.9132496 -235.01824 0 930500 -235.01825 -235.01825 -0.34390833 -1.0891539 -0.24481438 0.30224324 -235.01825 0 930600 -235.01826 -235.01826 0.13793309 0.38053295 -0.066603696 0.099870018 -235.01826 0 930700 -235.01826 -235.01826 -0.01372875 -0.018454978 0.0016046469 -0.024335919 -235.01826 0 930800 -235.01826 -235.01826 -0.016868835 -0.0030604801 -0.028811372 -0.018734654 -235.01826 0 930900 -235.01826 -235.01826 -0.00033856034 -0.029414227 0.01613905 0.012259496 -235.01826 0 931000 -235.01826 -235.01826 0.0056943428 0.0034786807 0.008074949 0.0055293987 -235.01826 0 931045 -235.01826 -235.01826 -0.00073723028 -0.0036713873 -0.0021816096 0.003641306 -235.01826 0 Loop time of 17.78 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.012723482 -235.018256842 -235.018256842 Force two-norm initial, final = 1.13997 1.29929e-05 Force max component initial, final = 1.08311 8.01551e-06 Final line search alpha, max atom move = 1 8.01551e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.083 | 15.083 | 15.083 | 0.0 | 84.83 Neigh | 1.3181 | 1.3181 | 1.3181 | 0.0 | 7.41 Comm | 0.50452 | 0.50452 | 0.50452 | 0.0 | 2.84 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.01 Other | | 0.872 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 196 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931045 -234.92308 -234.92308 104.12302 -106.42771 -14.065086 432.86187 -234.92308 0 931100 -234.92706 -234.92706 -5.7939573 8.7263984 -8.7444516 -17.363819 -234.92706 0 931200 -234.92722 -234.92722 -0.73322268 -0.56233559 2.0199779 -3.6573103 -234.92722 0 931300 -234.92722 -234.92722 -1.1706018 -1.3735434 -0.70706915 -1.4311928 -234.92722 0 931400 -234.92722 -234.92722 -0.099106364 -0.11385528 -0.082648523 -0.10081529 -234.92722 0 931500 -234.92722 -234.92722 0.00029755897 0.00023324463 0.00014251348 0.0005169188 -234.92722 0 931540 -234.92722 -234.92722 1.1699606e-06 3.4565908e-06 1.1584549e-06 -1.1051638e-06 -234.92722 0 Loop time of 10.3705 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 = -234.923076284 -234.927223092 -234.927223092 Force two-norm initial, final = 0.996014 4.02989e-08 Force max component initial, final = 0.944891 7.54881e-09 Final line search alpha, max atom move = 1 7.54881e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7547 | 8.7547 | 8.7547 | 0.0 | 84.42 Neigh | 0.77613 | 0.77613 | 0.77613 | 0.0 | 7.48 Comm | 0.25379 | 0.25379 | 0.25379 | 0.0 | 2.45 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.01 Other | | 0.5843 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931540 -234.84954 -234.84954 84.76481 -92.531212 -9.3582966 356.18394 -234.84954 0 931600 -234.85227 -234.85227 -23.123582 -26.398809 -19.217542 -23.754396 -234.85227 0 931700 -234.85235 -234.85235 -2.3158875 -2.2327319 -0.66057501 -4.0543556 -234.85235 0 931800 -234.85236 -234.85236 0.40834823 -0.71261935 0.43142795 1.5062361 -234.85236 0 931900 -234.85236 -234.85236 -0.46823708 -0.65065222 -0.4085943 -0.34546472 -234.85236 0 932000 -234.85236 -234.85236 0.033955059 0.075932836 0.062001787 -0.036069447 -234.85236 0 932100 -234.85236 -234.85236 -0.08617936 0.0031924951 -0.1718512 -0.089879377 -234.85236 0 932200 -234.85236 -234.85236 0.029799657 0.01423409 0.047089585 0.028075296 -234.85236 0 932285 -234.85236 -234.85236 -0.0002473772 -4.1476168e-05 2.3561771e-05 -0.00072421719 -234.85236 0 Loop time of 15.6817 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.84953789 -234.852360896 -234.852360896 Force two-norm initial, final = 0.822192 2.31961e-06 Force max component initial, final = 0.777764 1.58133e-06 Final line search alpha, max atom move = 1 1.58133e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.217 | 13.217 | 13.217 | 0.0 | 84.28 Neigh | 1.1334 | 1.1334 | 1.1334 | 0.0 | 7.23 Comm | 0.40664 | 0.40664 | 0.40664 | 0.0 | 2.59 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.14 Other | | 0.9013 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 165 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932285 -234.79277 -234.79277 65.91112 -72.956366 -5.4780305 276.16776 -234.79277 0 932300 -234.7942 -234.7942 0.48191685 -20.059998 4.8139698 16.691779 -234.7942 0 932400 -234.79446 -234.79446 1.0426265 -1.5576448 2.0285757 2.6569484 -234.79446 0 932500 -234.79447 -234.79447 0.46688974 0.26854047 1.3748776 -0.24274887 -234.79447 0 932600 -234.79447 -234.79447 0.53239007 -0.11066899 1.4044926 0.30334665 -234.79447 0 932700 -234.79447 -234.79447 0.014117822 -0.28106689 0.037776891 0.28564347 -234.79447 0 932800 -234.79447 -234.79447 -0.026278793 -0.19243766 0.20978167 -0.096180392 -234.79447 0 932900 -234.79447 -234.79447 -0.015146536 -0.054748447 0.0051846141 0.0041242241 -234.79447 0 933000 -234.79447 -234.79447 0.0032352648 -0.011010636 0.04071454 -0.01999811 -234.79447 0 933090 -234.79447 -234.79447 -0.00091499641 -0.0021583363 0.0045362203 -0.0051228732 -234.79447 0 Loop time of 16.0026 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.792766726 -234.794469269 -234.794469269 Force two-norm initial, final = 0.638108 1.5876e-05 Force max component initial, final = 0.603206 1.1189e-05 Final line search alpha, max atom move = 1 1.1189e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.274 | 14.274 | 14.274 | 0.0 | 89.20 Neigh | 0.49931 | 0.49931 | 0.49931 | 0.0 | 3.12 Comm | 0.41607 | 0.41607 | 0.41607 | 0.0 | 2.60 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.01 Other | | 0.8105 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933090 -234.7531 -234.7531 45.490998 -52.742255 -3.8377684 193.05302 -234.7531 0 933100 -234.75377 -234.75377 -27.158284 -22.00682 -38.921699 -20.546335 -234.75377 0 933200 -234.75394 -234.75394 0.58808864 2.7823301 -0.038625039 -0.97943911 -234.75394 0 933300 -234.75394 -234.75394 -0.0099398704 -0.18148273 -0.054614693 0.20627781 -234.75394 0 933400 -234.75394 -234.75394 0.18767122 0.16444649 0.017572119 0.38099506 -234.75394 0 933500 -234.75394 -234.75394 -0.00048403915 -0.0020611485 -0.00051741453 0.0011264456 -234.75394 0 933600 -234.75394 -234.75394 -0.00027470657 -0.0011746522 0.0010891621 -0.00073862955 -234.75394 0 933700 -234.75394 -234.75394 -8.0009002e-06 2.4349869e-05 9.5823656e-06 -5.7934935e-05 -234.75394 0 933800 -234.75394 -234.75394 -4.9383765e-07 -4.3967501e-07 -5.0285933e-07 -5.3897861e-07 -234.75394 0 933900 -234.75394 -234.75394 3.3129421e-08 -9.2519649e-09 1.1249335e-07 -3.8531191e-09 -234.75394 0 934000 -234.75394 -234.75394 -2.4275969e-09 -2.4983957e-09 -2.9788932e-09 -1.8055017e-09 -234.75394 0 934035 -234.75394 -234.75394 -5.2472675e-10 2.7373316e-09 -2.4129572e-09 -1.8985546e-09 -234.75394 0 Loop time of 18.5805 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.753101845 -234.753942832 -234.753942832 Force two-norm initial, final = 0.447118 9.33396e-12 Force max component initial, final = 0.421758 5.98141e-12 Final line search alpha, max atom move = 1 5.98141e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.72 | 16.72 | 16.72 | 0.0 | 89.99 Neigh | 0.35689 | 0.35689 | 0.35689 | 0.0 | 1.92 Comm | 0.33934 | 0.33934 | 0.33934 | 0.0 | 1.83 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 0.01 Other | | 1.162 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 934035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934035 -234.7307 -234.7307 25.908029 -29.840246 -1.6195124 109.18385 -234.7307 0 934100 -234.73097 -234.73097 0.32053476 1.0025915 0.26322168 -0.30420889 -234.73097 0 934200 -234.73098 -234.73098 0.59478833 0.52807449 0.66532318 0.59096733 -234.73098 0 934300 -234.73098 -234.73098 -0.21174359 -0.046884021 -0.68012679 0.091780039 -234.73098 0 934400 -234.73098 -234.73098 0.18805518 0.15771318 0.16718528 0.23926707 -234.73098 0 934500 -234.73098 -234.73098 -0.01179768 -0.026140724 -0.018762017 0.0095097006 -234.73098 0 934600 -234.73098 -234.73098 -0.0095343203 -0.0053454635 -0.017888237 -0.0053692607 -234.73098 0 934639 -234.73098 -234.73098 -0.00010521157 0.00041650578 -0.00014653409 -0.00058560639 -234.73098 0 Loop time of 11.9178 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 = -234.730698971 -234.730978064 -234.730978064 Force two-norm initial, final = 0.253031 3.24495e-06 Force max component initial, final = 0.238567 1.27954e-06 Final line search alpha, max atom move = 1 1.27954e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 89.48 Neigh | 0.17961 | 0.17961 | 0.17961 | 0.0 | 1.51 Comm | 0.2173 | 0.2173 | 0.2173 | 0.0 | 1.82 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.01 Other | | 0.8544 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934639 -234.72563 -234.72563 6.1677259 -6.4717544 -0.36184961 25.336782 -234.72563 0 934700 -234.72566 -234.72566 0.19431093 0.040713822 0.33493108 0.2072879 -234.72566 0 934800 -234.72566 -234.72566 -0.018587424 0.07536126 -0.12677673 -0.0043467989 -234.72566 0 934900 -234.72566 -234.72566 0.14688252 -0.015905578 0.24947808 0.20707506 -234.72566 0 935000 -234.72566 -234.72566 0.0083135403 0.0059787212 0.011100012 0.0078618878 -234.72566 0 935100 -234.72566 -234.72566 3.44586e-05 -1.1007492e-05 1.9874312e-05 9.4508981e-05 -234.72566 0 935200 -234.72566 -234.72566 -4.5730602e-06 1.0799932e-05 -8.4201838e-06 -1.6098929e-05 -234.72566 0 935300 -234.72566 -234.72566 -7.2819809e-08 -2.6773413e-06 -3.0860354e-07 2.7674854e-06 -234.72566 0 935377 -234.72566 -234.72566 7.9867457e-10 -5.3255162e-09 1.9356885e-09 5.7858515e-09 -234.72566 0 Loop time of 14.3203 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.725630054 -234.725656961 -234.725656961 Force two-norm initial, final = 0.059473 3.69346e-11 Force max component initial, final = 0.0553659 1.26432e-11 Final line search alpha, max atom move = 1 1.26432e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.934 | 12.934 | 12.934 | 0.0 | 90.32 Neigh | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.85 Comm | 0.40035 | 0.40035 | 0.40035 | 0.0 | 2.80 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.018271 | 0.018271 | 0.018271 | 0.0 | 0.13 Other | | 0.8454 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935377 -234.73792 -234.73792 -13.969649 15.219344 1.2240911 -58.352382 -234.73792 0 935400 -234.738 -234.738 11.172356 6.8236774 2.9888196 23.704572 -234.738 0 935500 -234.73801 -234.73801 0.78268695 0.018566663 1.3730401 0.95645404 -234.73801 0 935600 -234.73801 -234.73801 -0.5516098 -0.85099958 -0.4965697 -0.30726011 -234.73801 0 935700 -234.73801 -234.73801 0.26478385 0.14859296 0.76037175 -0.11461318 -234.73801 0 935800 -234.73801 -234.73801 -0.019182143 -0.0050024459 -0.0094756812 -0.043068301 -234.73801 0 935870 -234.73801 -234.73801 0.0094450155 -0.026668725 0.051792831 0.0032109399 -234.73801 0 Loop time of 9.63359 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.737917347 -234.73800613 -234.73800613 Force two-norm initial, final = 0.135103 0.000134349 Force max component initial, final = 0.127514 0.000113176 Final line search alpha, max atom move = 1 0.000113176 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7665 | 8.7665 | 8.7665 | 0.0 | 91.00 Neigh | 0.11369 | 0.11369 | 0.11369 | 0.0 | 1.18 Comm | 0.23975 | 0.23975 | 0.23975 | 0.0 | 2.49 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.01 Other | | 0.5122 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935870 -234.76752 -234.76752 -32.852566 37.264309 3.0857376 -138.90774 -234.76752 0 935900 -234.76794 -234.76794 -10.336865 -27.877967 1.0489406 -4.1815677 -234.76794 0 936000 -234.76798 -234.76798 0.22235651 0.4476128 -0.0053258933 0.22478264 -234.76798 0 936100 -234.76798 -234.76798 0.64917818 0.23092856 0.93470933 0.78189663 -234.76798 0 936200 -234.76798 -234.76798 0.69574807 0.93256571 0.66606247 0.48861604 -234.76798 0 936300 -234.76798 -234.76798 0.1154176 -0.069351113 0.11063632 0.3049676 -234.76798 0 936400 -234.76798 -234.76798 0.021800996 0.050881844 0.098105317 -0.083584174 -234.76798 0 936473 -234.76798 -234.76798 -0.0035622753 -0.0005687809 -0.0019653072 -0.0081527376 -234.76798 0 Loop time of 12.1305 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.767520978 -234.767977927 -234.767977927 Force two-norm initial, final = 0.321408 3.09247e-05 Force max component initial, final = 0.303533 1.78151e-05 Final line search alpha, max atom move = 1 1.78151e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 87.16 Neigh | 0.53457 | 0.53457 | 0.53457 | 0.0 | 4.41 Comm | 0.3711 | 0.3711 | 0.3711 | 0.0 | 3.06 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.6498 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936473 -234.81434 -234.81434 -51.892892 57.645437 3.9746756 -217.29879 -234.81434 0 936500 -234.81534 -234.81534 6.8987082 -3.2752441 3.6286108 20.342758 -234.81534 0 936600 -234.81545 -234.81545 -0.91983296 -1.1209192 -1.024393 -0.6141866 -234.81545 0 936700 -234.81545 -234.81545 0.32013801 0.4821394 0.92987367 -0.45159903 -234.81545 0 936800 -234.81545 -234.81545 0.0065598669 0.30461875 0.10946639 -0.39440554 -234.81545 0 936900 -234.81545 -234.81545 0.032615906 0.060100714 0.046794947 -0.0090479434 -234.81545 0 937000 -234.81545 -234.81545 -1.0484233e-05 -1.4103042e-05 9.3679719e-06 -2.6717629e-05 -234.81545 0 937100 -234.81545 -234.81545 4.0323883e-06 -4.2747036e-05 6.0200678e-06 4.8824133e-05 -234.81545 0 937109 -234.81545 -234.81545 1.3409416e-06 8.5191533e-07 1.3545883e-06 1.8163213e-06 -234.81545 0 Loop time of 12.8202 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.814338819 -234.815454676 -234.815454676 Force two-norm initial, final = 0.502218 7.11614e-09 Force max component initial, final = 0.474774 3.96856e-09 Final line search alpha, max atom move = 1 3.96856e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.261 | 11.261 | 11.261 | 0.0 | 87.83 Neigh | 0.6279 | 0.6279 | 0.6279 | 0.0 | 4.90 Comm | 0.26886 | 0.26886 | 0.26886 | 0.0 | 2.10 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 0.6609 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937109 -234.87814 -234.87814 -69.298752 76.129593 7.1149614 -291.14081 -234.87814 0 937200 -234.88014 -234.88014 1.0266169 1.5010128 1.697508 -0.11867017 -234.88014 0 937300 -234.88017 -234.88017 -0.79159556 -1.0694297 -0.51808952 -0.7872675 -234.88017 0 937400 -234.88017 -234.88017 -0.10623338 -0.45321363 0.85464114 -0.72012766 -234.88017 0 937500 -234.88017 -234.88017 0.18198131 0.28427348 0.20401878 0.057651658 -234.88017 0 937600 -234.88017 -234.88017 -0.23573731 -0.083523141 -0.26131298 -0.36237581 -234.88017 0 937700 -234.88017 -234.88017 0.007035465 -0.0025783737 0.054221947 -0.030537178 -234.88017 0 937800 -234.88017 -234.88017 0.0075194884 -0.027603102 -0.0082934807 0.058455048 -234.88017 0 937867 -234.88017 -234.88017 -0.00059840213 -0.00061342481 -0.00091831407 -0.0002634675 -234.88017 0 Loop time of 15.1698 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.878142981 -234.880174231 -234.880174231 Force two-norm initial, final = 0.672326 4.82794e-06 Force max component initial, final = 0.635997 2.00568e-06 Final line search alpha, max atom move = 1 2.00568e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.477 | 13.477 | 13.477 | 0.0 | 88.84 Neigh | 0.44748 | 0.44748 | 0.44748 | 0.0 | 2.95 Comm | 0.31488 | 0.31488 | 0.31488 | 0.0 | 2.08 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.01 Other | | 0.9283 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 937867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937867 -234.95843 -234.95843 -85.941804 91.841905 10.475262 -360.14258 -234.95843 0 937900 -234.96137 -234.96137 0.043222869 0.3905269 -10.356723 10.095865 -234.96137 0 938000 -234.96154 -234.96154 4.0377954 4.2393413 -1.2167737 9.0908188 -234.96154 0 938100 -234.96158 -234.96158 -1.3330243 -1.017425 -1.5165695 -1.4650783 -234.96158 0 938200 -234.96158 -234.96158 0.79284323 1.4429091 1.6421538 -0.7065332 -234.96158 0 938300 -234.96158 -234.96158 0.0012080972 0.034412612 -0.041760604 0.010972283 -234.96158 0 938400 -234.96158 -234.96158 -5.4775336e-05 1.160158e-05 -7.5130761e-05 -0.00010079683 -234.96158 0 938500 -234.96158 -234.96158 4.6450118e-08 -1.6683233e-06 -7.9055534e-06 9.713227e-06 -234.96158 0 938558 -234.96158 -234.96158 1.2321709e-07 -2.6631978e-07 3.7301922e-07 2.6295182e-07 -234.96158 0 Loop time of 14.4656 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.958426734 -234.961583187 -234.961583187 Force two-norm initial, final = 0.830461 1.15535e-09 Force max component initial, final = 0.786543 8.14477e-10 Final line search alpha, max atom move = 1 8.14477e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.224 | 12.224 | 12.224 | 0.0 | 84.51 Neigh | 1.0383 | 1.0383 | 1.0383 | 0.0 | 7.18 Comm | 0.38717 | 0.38717 | 0.38717 | 0.0 | 2.68 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.15 Other | | 0.7932 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 152 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938558 -235.0543 -235.0543 -101.30944 102.73464 15.356645 -422.01959 -235.0543 0 938600 -235.05844 -235.05844 1.5513199 -6.6674266 8.2915234 3.0298628 -235.05844 0 938700 -235.05871 -235.05871 1.0221624 0.60038014 0.65153118 1.814576 -235.05871 0 938800 -235.05872 -235.05872 0.73839644 1.2160137 -0.51450351 1.5136792 -235.05872 0 938900 -235.05872 -235.05872 -0.30442984 0.1098439 -0.55705527 -0.46607816 -235.05872 0 939000 -235.05872 -235.05872 -0.21431385 -0.32274796 -0.10592637 -0.21426723 -235.05872 0 939100 -235.05872 -235.05872 0.12835499 0.14215197 -0.00012315781 0.24303617 -235.05872 0 939200 -235.05872 -235.05872 0.00990866 0.0064737401 0.0013689653 0.021883275 -235.05872 0 939300 -235.05872 -235.05872 0.0018831882 -0.0037695171 0.0048587747 0.0045603072 -235.05872 0 939400 -235.05872 -235.05872 -0.00096328893 0.0018728789 -0.0052705635 0.00050781772 -235.05872 0 939500 -235.05872 -235.05872 -0.00013274835 -0.0002754048 2.4596159e-05 -0.00014743639 -235.05872 0 939600 -235.05872 -235.05872 1.2943395e-06 1.2024159e-05 2.02036e-06 -1.01615e-05 -235.05872 0 939700 -235.05872 -235.05872 -6.2102847e-10 9.1610083e-09 -1.5467299e-08 4.4432053e-09 -235.05872 0 939786 -235.05872 -235.05872 -1.6602955e-09 -2.2276423e-10 -3.7951712e-09 -9.629512e-10 -235.05872 0 Loop time of 24.7532 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.054298504 -235.058718649 -235.058718649 Force two-norm initial, final = 0.970801 1.01274e-11 Force max component initial, final = 0.921411 8.28388e-12 Final line search alpha, max atom move = 1 8.28388e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.985 | 21.985 | 21.985 | 0.0 | 88.82 Neigh | 0.81638 | 0.81638 | 0.81638 | 0.0 | 3.30 Comm | 0.55294 | 0.55294 | 0.55294 | 0.0 | 2.23 Output | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.00 Modify | 0.0035968 | 0.0035968 | 0.0035968 | 0.0 | 0.01 Other | | 1.395 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 132 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 : 939786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939786 -235.16425 -235.16425 -113.66425 108.59726 21.950047 -471.54005 -235.16425 0 939800 -235.16888 -235.16888 75.915029 42.014569 180.23137 5.4991531 -235.16888 0 939900 -235.1699 -235.1699 -2.5008814 -0.22682599 -4.1549583 -3.12086 -235.1699 0 940000 -235.16992 -235.16992 -0.68735419 0.11294192 -2.7772578 0.60225334 -235.16992 0 940100 -235.16992 -235.16992 -0.024300561 -0.0018650522 0.0014225043 -0.072459135 -235.16992 0 940200 -235.16992 -235.16992 0.031397266 0.024802112 0.034866559 0.034523126 -235.16992 0 940244 -235.16992 -235.16992 -0.00010380343 0.00062970958 -0.00075843282 -0.00018268704 -235.16992 0 Loop time of 9.71209 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.164252901 -235.169919277 -235.169919277 Force two-norm initial, final = 1.0823 7.07467e-06 Force max component initial, final = 1.02918 1.65484e-06 Final line search alpha, max atom move = 1 1.65484e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1196 | 8.1196 | 8.1196 | 0.0 | 83.60 Neigh | 0.81102 | 0.81102 | 0.81102 | 0.0 | 8.35 Comm | 0.28794 | 0.28794 | 0.28794 | 0.0 | 2.96 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.01 Other | | 0.4919 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 113 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 : 940244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940244 -235.28581 -235.28581 -123.7167 107.36098 30.418979 -508.93005 -235.28581 0 940300 -235.29235 -235.29235 12.550874 14.717731 17.094476 5.8404134 -235.29235 0 940400 -235.29256 -235.29256 -6.0764718 -9.0586533 -9.4772914 0.30652931 -235.29256 0 940500 -235.29257 -235.29257 -2.2675744 -2.2351129 -3.7363081 -0.8313022 -235.29257 0 940600 -235.29257 -235.29257 -0.027370829 -0.053352202 0.13495529 -0.16371557 -235.29257 0 940700 -235.29257 -235.29257 0.032099344 0.02369014 0.036427714 0.036180178 -235.29257 0 940800 -235.29257 -235.29257 0.0012476669 -0.0040882797 0.0062525925 0.0015786878 -235.29257 0 940900 -235.29257 -235.29257 2.2958918e-05 2.7368354e-05 2.4437255e-05 1.7071146e-05 -235.29257 0 941000 -235.29257 -235.29257 5.2650027e-07 -5.8007711e-07 1.5831974e-06 5.7638046e-07 -235.29257 0 941100 -235.29257 -235.29257 1.1758138e-08 -3.877984e-11 2.0355247e-08 1.4957948e-08 -235.29257 0 941164 -235.29257 -235.29257 7.6235482e-10 1.1817788e-09 3.076886e-10 7.9759706e-10 -235.29257 0 Loop time of 19.3404 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28581042 -235.292572977 -235.292572977 Force two-norm initial, final = 1.16447 3.85908e-12 Force max component initial, final = 1.11037 2.57685e-12 Final line search alpha, max atom move = 1 2.57685e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.708 | 16.708 | 16.708 | 0.0 | 86.39 Neigh | 1.2866 | 1.2866 | 1.2866 | 0.0 | 6.65 Comm | 0.42303 | 0.42303 | 0.42303 | 0.0 | 2.19 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.023159 | 0.023159 | 0.023159 | 0.0 | 0.12 Other | | 0.8992 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 197 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941164 -235.41526 -235.41526 -129.04524 98.715692 42.132939 -527.98434 -235.41526 0 941200 -235.4221 -235.4221 23.941072 35.47018 20.186831 16.166204 -235.4221 0 941300 -235.42271 -235.42271 0.35015771 -0.6120461 3.5877714 -1.9252521 -235.42271 0 941400 -235.42274 -235.42274 0.3662593 0.28834076 -0.3634977 1.1739348 -235.42274 0 941500 -235.42275 -235.42275 -0.014276051 0.039554736 0.055943228 -0.13832612 -235.42275 0 941600 -235.42275 -235.42275 -0.097079305 -0.051878015 -0.13676527 -0.10259463 -235.42275 0 941700 -235.42275 -235.42275 -0.060615285 -0.091837251 -0.041477129 -0.048531474 -235.42275 0 941800 -235.42275 -235.42275 -0.0049071049 -0.0013595425 -0.0062616426 -0.0071001295 -235.42275 0 941900 -235.42275 -235.42275 -0.0033303764 -0.0062905173 7.6897387e-05 -0.0037775092 -235.42275 0 942000 -235.42275 -235.42275 -1.7675977e-05 -1.7669853e-05 -1.5657534e-05 -1.9700543e-05 -235.42275 0 942100 -235.42275 -235.42275 1.6767625e-09 8.4518217e-09 2.3443318e-09 -5.765866e-09 -235.42275 0 942200 -235.42275 -235.42275 1.8842789e-09 -1.1528627e-09 2.5355771e-09 4.2701221e-09 -235.42275 0 942251 -235.42275 -235.42275 1.0775549e-09 2.5384677e-09 1.2668844e-09 -5.7268736e-10 -235.42275 0 Loop time of 21.9958 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415262593 -235.42274519 -235.42274519 Force two-norm initial, final = 1.20461 1.10016e-11 Force max component initial, final = 1.15148 5.53277e-12 Final line search alpha, max atom move = 1 5.53277e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.326 | 19.326 | 19.326 | 0.0 | 87.86 Neigh | 0.90077 | 0.90077 | 0.90077 | 0.0 | 4.10 Comm | 0.4477 | 0.4477 | 0.4477 | 0.0 | 2.04 Output | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.00 Modify | 0.0030212 | 0.0030212 | 0.0030212 | 0.0 | 0.01 Other | | 1.318 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942251 -235.54737 -235.54737 -129.09562 80.254586 56.988045 -524.5295 -235.54737 0 942300 -235.55454 -235.55454 5.53477 -18.055802 8.250942 26.40917 -235.55454 0 942400 -235.55496 -235.55496 1.58483 -1.3096163 1.8196299 4.2444764 -235.55496 0 942500 -235.55499 -235.55499 0.076246813 0.31018707 0.06760337 -0.14905 -235.55499 0 942600 -235.55499 -235.55499 0.02476777 -0.078994991 0.025299214 0.12799909 -235.55499 0 942700 -235.55499 -235.55499 0.016631156 0.1322094 0.13211778 -0.21443372 -235.55499 0 942800 -235.55499 -235.55499 -0.0005222706 -0.12379052 0.09566364 0.026560068 -235.55499 0 942900 -235.55499 -235.55499 0.024582794 0.02964062 0.029884421 0.014223342 -235.55499 0 943000 -235.55499 -235.55499 0.00044486972 0.00036370732 -0.0034081176 0.0043790194 -235.55499 0 943100 -235.55499 -235.55499 0.00017715991 3.2254485e-05 8.4977444e-05 0.00041424779 -235.55499 0 943200 -235.55499 -235.55499 -9.4864817e-08 9.5638274e-07 9.1719105e-07 -2.1581682e-06 -235.55499 0 943284 -235.55499 -235.55499 -4.4519901e-10 -7.6500813e-09 3.1561106e-09 3.1583737e-09 -235.55499 0 Loop time of 21.0831 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.547370914 -235.554985825 -235.554985825 Force two-norm initial, final = 1.19373 3.79398e-11 Force max component initial, final = 1.14348 1.66675e-11 Final line search alpha, max atom move = 1 1.66675e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 86.86 Neigh | 1.0854 | 1.0854 | 1.0854 | 0.0 | 5.15 Comm | 0.33105 | 0.33105 | 0.33105 | 0.0 | 1.57 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.00 Modify | 0.0027761 | 0.0027761 | 0.0027761 | 0.0 | 0.01 Other | | 1.35 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 148 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 : 943284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943284 -235.67531 -235.67531 -123.55996 51.042592 75.167951 -496.89043 -235.67531 0 943300 -235.6805 -235.6805 -10.826257 18.470807 16.805855 -67.755435 -235.6805 0 943400 -235.68203 -235.68203 -10.441229 -1.1029453 -4.5818888 -25.638853 -235.68203 0 943500 -235.68227 -235.68227 0.91411748 0.084883137 1.1051719 1.5522974 -235.68227 0 943600 -235.68228 -235.68228 -0.58367904 0.0077536337 -0.23580758 -1.5229832 -235.68228 0 943700 -235.68228 -235.68228 -0.54175604 -0.10833045 -0.8101454 -0.70679227 -235.68228 0 943800 -235.68228 -235.68228 0.042795801 -0.26940073 0.14439503 0.25339311 -235.68228 0 943900 -235.68228 -235.68228 0.012542487 0.17903565 -0.075550745 -0.065857446 -235.68228 0 944000 -235.68228 -235.68228 -0.040304447 -0.017429711 -0.099739109 -0.0037445206 -235.68228 0 944100 -235.68228 -235.68228 -0.0069764143 -0.0076475065 -0.00060425545 -0.012677481 -235.68228 0 944200 -235.68228 -235.68228 1.3722224e-05 -0.00018070511 6.8253944e-05 0.00015361783 -235.68228 0 944300 -235.68228 -235.68228 0.00013273516 0.00035673483 2.1172665e-05 2.0297988e-05 -235.68228 0 944382 -235.68228 -235.68228 1.3321002e-08 1.1230202e-06 1.0229684e-06 -2.1060256e-06 -235.68228 0 Loop time of 23.6134 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.675308026 -235.682284364 -235.682284364 Force two-norm initial, final = 1.13011 1.80251e-08 Force max component initial, final = 1.08281 4.5903e-09 Final line search alpha, max atom move = 1 4.5903e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.932 | 19.932 | 19.932 | 0.0 | 84.41 Neigh | 1.9841 | 1.9841 | 1.9841 | 0.0 | 8.40 Comm | 0.5747 | 0.5747 | 0.5747 | 0.0 | 2.43 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.00 Modify | 0.0035572 | 0.0035572 | 0.0035572 | 0.0 | 0.02 Other | | 1.118 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 288 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944382 -235.7909 -235.7909 -110.82834 10.70527 96.508667 -439.69895 -235.7909 0 944400 -235.79566 -235.79566 0.13342617 2.1505721 -29.436784 27.686491 -235.79566 0 944500 -235.79641 -235.79641 0.067760076 -5.9677526 2.3968381 3.7741948 -235.79641 0 944600 -235.79649 -235.79649 -0.82552991 -2.684256 2.9752842 -2.767618 -235.79649 0 944700 -235.79649 -235.79649 -0.035459043 -0.13844232 0.13913065 -0.10706546 -235.79649 0 944800 -235.79649 -235.79649 -0.056086687 -0.015335612 -0.088362839 -0.064561608 -235.79649 0 944900 -235.79649 -235.79649 -0.029993003 -0.022202064 -0.029205059 -0.038571887 -235.79649 0 945000 -235.79649 -235.79649 -0.0039858651 0.0095244488 -0.012978354 -0.0085036903 -235.79649 0 945100 -235.79649 -235.79649 -0.0039228529 -0.004011312 -0.0047039239 -0.0030533228 -235.79649 0 945200 -235.79649 -235.79649 -0.00064386676 -0.00064084718 -0.00051197662 -0.00077877648 -235.79649 0 945300 -235.79649 -235.79649 -1.1901485e-06 -2.9956487e-07 -8.2255641e-07 -2.4483243e-06 -235.79649 0 945400 -235.79649 -235.79649 4.8063774e-09 1.546958e-08 5.2252912e-09 -6.2757387e-09 -235.79649 0 945456 -235.79649 -235.79649 -7.5988604e-09 -3.4720833e-09 -9.2200061e-09 -1.0104492e-08 -235.79649 0 Loop time of 21.849 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.790902955 -235.796487955 -235.796487955 Force two-norm initial, final = 1.00733 3.21788e-11 Force max component initial, final = 0.957837 2.2016e-11 Final line search alpha, max atom move = 1 2.2016e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.286 | 19.286 | 19.286 | 0.0 | 88.27 Neigh | 0.89418 | 0.89418 | 0.89418 | 0.0 | 4.09 Comm | 0.56211 | 0.56211 | 0.56211 | 0.0 | 2.57 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.0030587 | 0.0030587 | 0.0030587 | 0.0 | 0.01 Other | | 1.104 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 142 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 : 945456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945456 -235.88573 -235.88573 -90.081773 -35.695087 119.65156 -354.20179 -235.88573 0 945500 -235.88919 -235.88919 -8.8541965 23.809165 15.821975 -66.19373 -235.88919 0 945600 -235.88943 -235.88943 3.9043127 5.7767539 4.6484742 1.2877102 -235.88943 0 945700 -235.88943 -235.88943 0.30206876 -0.31170434 1.254587 -0.036676358 -235.88943 0 945800 -235.88944 -235.88944 -1.2001186 -2.2344447 -0.79860141 -0.56730968 -235.88944 0 945900 -235.88944 -235.88944 -0.38147473 -1.1957554 0.46696442 -0.41563326 -235.88944 0 946000 -235.88944 -235.88944 -0.1009621 -0.10211286 -0.13654938 -0.064224065 -235.88944 0 946100 -235.88944 -235.88944 0.029236661 0.05243649 0.010311876 0.024961615 -235.88944 0 946200 -235.88944 -235.88944 -3.5533835e-05 -0.0029497281 -0.0026085421 0.0054516688 -235.88944 0 946300 -235.88944 -235.88944 -1.9150662e-08 2.8214486e-09 -1.1064553e-08 -4.920888e-08 -235.88944 0 946400 -235.88944 -235.88944 -1.0512373e-08 -8.3670519e-09 -7.0861733e-09 -1.6083893e-08 -235.88944 0 946433 -235.88944 -235.88944 2.5412752e-08 2.8953354e-08 3.2519365e-08 1.4765537e-08 -235.88944 0 Loop time of 19.9435 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.885727268 -235.889436913 -235.889436913 Force two-norm initial, final = 0.839002 1.15596e-10 Force max component initial, final = 0.771357 7.07901e-11 Final line search alpha, max atom move = 1 7.07901e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.616 | 17.616 | 17.616 | 0.0 | 88.33 Neigh | 0.78163 | 0.78163 | 0.78163 | 0.0 | 3.92 Comm | 0.4879 | 0.4879 | 0.4879 | 0.0 | 2.45 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.019385 | 0.019385 | 0.019385 | 0.0 | 0.10 Other | | 1.039 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 118 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 : 946433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946433 -235.95277 -235.95277 -63.850034 -86.223443 141.93925 -247.26591 -235.95277 0 946500 -235.95458 -235.95458 2.9155492 15.81056 -4.3957052 -2.668207 -235.95458 0 946600 -235.95464 -235.95464 -0.27456056 0.44403944 1.1752473 -2.4429684 -235.95464 0 946700 -235.95464 -235.95464 0.59158568 1.1643693 -0.15118249 0.76157019 -235.95464 0 946800 -235.95464 -235.95464 -0.47830036 -1.1482605 -0.67732626 0.39068572 -235.95464 0 946900 -235.95465 -235.95465 -0.18216797 -0.22905196 -0.26928199 -0.048169952 -235.95465 0 947000 -235.95465 -235.95465 -0.17403151 -0.1885115 -0.013734126 -0.31984889 -235.95465 0 947100 -235.95465 -235.95465 -0.20974891 -0.14956522 -0.3465785 -0.133103 -235.95465 0 947200 -235.95465 -235.95465 0.040952745 0.0019934715 0.018354378 0.10251039 -235.95465 0 947300 -235.95465 -235.95465 0.030605557 0.00038206031 0.051658541 0.039776069 -235.95465 0 947400 -235.95465 -235.95465 0.012394456 0.019313646 0.0062944789 0.011575244 -235.95465 0 947500 -235.95465 -235.95465 -0.053517026 0.065231797 -0.10621718 -0.11956569 -235.95465 0 947600 -235.95465 -235.95465 0.00098284217 0.00038915139 0.00087395671 0.0016854184 -235.95465 0 947646 -235.95465 -235.95465 1.7180482e-05 0.00025006624 -0.00012120061 -7.7324177e-05 -235.95465 0 Loop time of 24.7296 on 1 procs for 1213 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.952769716 -235.954645593 -235.954645593 Force two-norm initial, final = 0.661902 6.42855e-07 Force max component initial, final = 0.538353 5.4442e-07 Final line search alpha, max atom move = 1 5.4442e-07 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.049 | 22.049 | 22.049 | 0.0 | 89.16 Neigh | 0.90528 | 0.90528 | 0.90528 | 0.0 | 3.66 Comm | 0.4922 | 0.4922 | 0.4922 | 0.0 | 1.99 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.00 Modify | 0.0040455 | 0.0040455 | 0.0040455 | 0.0 | 0.02 Other | | 1.278 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6910 ave 6910 max 6910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 125 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 : 947646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947646 -235.98843 -235.98843 -33.739612 -132.32925 160.83186 -129.72144 -235.98843 0 947700 -235.98901 -235.98901 1.574251 -2.684325 -7.3671989 14.774277 -235.98901 0 947800 -235.98904 -235.98904 0.047912396 -1.0692817 0.62149619 0.5915227 -235.98904 0 947900 -235.98904 -235.98904 -0.24795387 -0.54091348 -0.24545509 0.042506959 -235.98904 0 948000 -235.98904 -235.98904 0.12947203 0.11117214 0.24192124 0.035322713 -235.98904 0 948100 -235.98904 -235.98904 -0.038810356 0.055814467 -0.030203448 -0.14204209 -235.98904 0 948200 -235.98904 -235.98904 0.064267588 0.001971356 0.19745902 -0.0066276149 -235.98904 0 948300 -235.98904 -235.98904 -0.036500845 -0.019205826 0.05769292 -0.14798963 -235.98904 0 948400 -235.98904 -235.98904 -0.014703818 -0.028335142 -0.028525041 0.012748729 -235.98904 0 948500 -235.98904 -235.98904 0.00083042095 -0.0047685552 -0.0029225722 0.01018239 -235.98904 0 948600 -235.98904 -235.98904 2.800244e-05 3.0772187e-05 5.0736672e-05 2.4984608e-06 -235.98904 0 948681 -235.98904 -235.98904 -3.7384345e-06 1.046312e-07 -4.264145e-06 -7.0557896e-06 -235.98904 0 Loop time of 20.4122 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.988427151 -235.98903654 -235.98903654 Force two-norm initial, final = 0.538929 2.3409e-08 Force max component initial, final = 0.350111 1.53607e-08 Final line search alpha, max atom move = 1 1.53607e-08 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.578 | 18.578 | 18.578 | 0.0 | 91.01 Neigh | 0.35238 | 0.35238 | 0.35238 | 0.0 | 1.73 Comm | 0.3658 | 0.3658 | 0.3658 | 0.0 | 1.79 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0028164 | 0.0028164 | 0.0028164 | 0.0 | 0.01 Other | | 1.113 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 56 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 : 948681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948681 -235.99366 -235.99366 -5.0967423 -169.96303 172.62492 -17.952118 -235.99366 0 948700 -235.99381 -235.99381 -0.47945761 -0.82716149 -1.0808786 0.46966725 -235.99381 0 948800 -235.99381 -235.99381 0.67621219 0.45349507 1.0684491 0.50669236 -235.99381 0 948900 -235.99381 -235.99381 0.43352799 0.29207738 0.72769937 0.28080722 -235.99381 0 949000 -235.99381 -235.99381 -0.62648628 -0.84128569 -0.36047865 -0.67769449 -235.99381 0 949100 -235.99381 -235.99381 -0.031129161 -0.028895837 -0.04388476 -0.020606885 -235.99381 0 949200 -235.99381 -235.99381 0.0039302451 0.0063361319 0.0029828554 0.002471748 -235.99381 0 949300 -235.99381 -235.99381 0.00018588531 0.0002311116 0.00015399213 0.00017255219 -235.99381 0 949320 -235.99381 -235.99381 0.00030253264 0.00034445476 0.00035336798 0.00020977519 -235.99381 0 Loop time of 13.1945 on 1 procs for 639 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 = -235.993664562 -235.993812907 -235.993812907 Force two-norm initial, final = 0.529084 1.18019e-06 Force max component initial, final = 0.375752 7.68928e-07 Final line search alpha, max atom move = 1 7.68928e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 91.29 Neigh | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.76 Comm | 0.32962 | 0.32962 | 0.32962 | 0.0 | 2.50 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.01 Other | | 0.7169 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949320 -235.97365 -235.97365 20.066489 -193.43898 175.57462 78.063829 -235.97365 0 949400 -235.97397 -235.97397 1.1985246 1.1644832 3.1100596 -0.67896884 -235.97397 0 949500 -235.97398 -235.97398 -0.64151631 -0.83682945 -0.1287155 -0.95900398 -235.97398 0 949600 -235.97398 -235.97398 0.22796234 -0.13785186 0.96139241 -0.13965353 -235.97398 0 949700 -235.97398 -235.97398 -0.12611367 0.56530453 -0.76279119 -0.18085435 -235.97398 0 949800 -235.97398 -235.97398 -0.066058597 -0.050886467 -0.084422484 -0.06286684 -235.97398 0 949900 -235.97398 -235.97398 0.019844427 -0.006788519 0.0063807639 0.059941035 -235.97398 0 950000 -235.97398 -235.97398 6.9346491e-05 0.0011534539 0.00064321175 -0.0015886261 -235.97398 0 950090 -235.97398 -235.97398 2.2068598e-05 -0.001038643 -0.00058297017 0.001687819 -235.97398 0 Loop time of 15.6573 on 1 procs for 770 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 = -235.973652885 -235.973979395 -235.973979395 Force two-norm initial, final = 0.595084 4.51254e-06 Force max component initial, final = 0.421053 3.67371e-06 Final line search alpha, max atom move = 1 3.67371e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.163 | 14.163 | 14.163 | 0.0 | 90.46 Neigh | 0.2811 | 0.2811 | 0.2811 | 0.0 | 1.80 Comm | 0.31827 | 0.31827 | 0.31827 | 0.0 | 2.03 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.02 Other | | 0.8923 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950090 -235.93614 -235.93614 37.716184 -201.68702 169.15604 145.67953 -235.93614 0 950100 -235.93673 -235.93673 -36.885185 -106.13949 -2.3985367 -2.117526 -235.93673 0 950200 -235.93687 -235.93687 -1.6349788 -2.385275 2.0951178 -4.6147792 -235.93687 0 950300 -235.93687 -235.93687 -0.095563672 -0.092589573 -0.17489032 -0.01921112 -235.93687 0 950400 -235.93687 -235.93687 0.10068621 0.12117934 -0.11745379 0.29833308 -235.93687 0 950500 -235.93687 -235.93687 0.0056647262 0.0080544165 0.011830533 -0.0028907714 -235.93687 0 950600 -235.93687 -235.93687 0.00086078377 0.0033881081 0.00051331522 -0.001319072 -235.93687 0 950700 -235.93687 -235.93687 0.00041931093 0.00024172233 0.001549315 -0.00053310452 -235.93687 0 950800 -235.93687 -235.93687 6.0519797e-07 -0.00022277225 0.0002483449 -2.3757052e-05 -235.93687 0 950900 -235.93687 -235.93687 1.4982296e-08 2.91069e-09 1.3521484e-08 2.8514714e-08 -235.93687 0 951000 -235.93687 -235.93687 -2.0445149e-08 -1.9621647e-08 -1.9889641e-08 -2.1824158e-08 -235.93687 0 951100 -235.93687 -235.93687 4.370391e-09 3.5632698e-09 9.0255011e-09 5.2240216e-10 -235.93687 0 951135 -235.93687 -235.93687 -2.6559216e-11 -2.2470528e-10 -2.2452555e-10 3.6955318e-10 -235.93687 0 Loop time of 21.3515 on 1 procs for 1045 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 = -235.936141276 -235.936874638 -235.936874638 Force two-norm initial, final = 0.659593 2.09831e-12 Force max component initial, final = 0.439033 8.04382e-13 Final line search alpha, max atom move = 1 8.04382e-13 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.12 | 19.12 | 19.12 | 0.0 | 89.55 Neigh | 0.61375 | 0.61375 | 0.61375 | 0.0 | 2.87 Comm | 0.57727 | 0.57727 | 0.57727 | 0.0 | 2.70 Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.00 Modify | 0.035408 | 0.035408 | 0.035408 | 0.0 | 0.17 Other | | 1.004 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 951135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951135 -235.88941 -235.88941 47.509204 -195.08123 154.60364 183.0052 -235.88941 0 951200 -235.89042 -235.89042 11.111051 7.3273247 18.516588 7.4892391 -235.89042 0 951300 -235.89045 -235.89045 -0.64174915 0.25600515 -0.80668499 -1.3745676 -235.89045 0 951400 -235.89045 -235.89045 -0.63270511 0.19780547 -1.0253261 -1.0705947 -235.89045 0 951500 -235.89046 -235.89046 -0.015110181 -0.20774694 0.47791662 -0.31550022 -235.89046 0 951600 -235.89046 -235.89046 0.092959434 0.069503187 0.035417538 0.17395758 -235.89046 0 951700 -235.89046 -235.89046 -0.10235733 0.073297191 -0.068609541 -0.31175965 -235.89046 0 951800 -235.89046 -235.89046 -0.01198808 0.053802547 -0.014468032 -0.075298755 -235.89046 0 951900 -235.89046 -235.89046 0.023979098 0.029554194 0.019301549 0.023081552 -235.89046 0 952000 -235.89046 -235.89046 -0.0026815775 -0.0035153903 -0.0023760284 -0.0021533137 -235.89046 0 952100 -235.89046 -235.89046 -1.4588158e-07 1.0652947e-07 -2.0776841e-06 1.5335099e-06 -235.89046 0 952200 -235.89046 -235.89046 2.0145188e-06 1.4970458e-06 1.5446673e-06 3.0018434e-06 -235.89046 0 952300 -235.89046 -235.89046 1.0430358e-08 7.6147431e-09 9.3361762e-09 1.4340154e-08 -235.89046 0 952313 -235.89046 -235.89046 -3.4099496e-09 3.5751575e-10 -9.1689114e-09 -1.418453e-09 -235.89046 0 Loop time of 24.0518 on 1 procs for 1178 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 = -235.889414721 -235.890455356 -235.890455356 Force two-norm initial, final = 0.679668 2.45697e-11 Force max component initial, final = 0.424691 1.99582e-11 Final line search alpha, max atom move = 1 1.99582e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.582 | 21.582 | 21.582 | 0.0 | 89.73 Neigh | 0.60449 | 0.60449 | 0.60449 | 0.0 | 2.51 Comm | 0.46508 | 0.46508 | 0.46508 | 0.0 | 1.93 Output | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.01 Modify | 0.0032735 | 0.0032735 | 0.0032735 | 0.0 | 0.01 Other | | 1.395 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 952313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952313 -235.84093 -235.84093 49.904481 -176.08783 133.94497 191.85631 -235.84093 0 952400 -235.842 -235.842 -4.2444801 -7.7449147 -2.0170912 -2.9714342 -235.842 0 952500 -235.84202 -235.84202 0.080492895 -0.29850735 0.27088531 0.26910072 -235.84202 0 952600 -235.84202 -235.84202 0.42109377 0.22659369 0.29529286 0.74139474 -235.84202 0 952700 -235.84202 -235.84202 0.18187733 0.23889867 0.6270411 -0.32030778 -235.84202 0 952800 -235.84202 -235.84202 0.011567336 0.0041744549 0.023418175 0.0071093779 -235.84202 0 952900 -235.84202 -235.84202 0.002844554 0.0039172222 0.0043511132 0.00026532655 -235.84202 0 953000 -235.84202 -235.84202 0.00010706785 0.00041770491 0.0001481718 -0.00024467317 -235.84202 0 953088 -235.84202 -235.84202 -3.8962364e-08 -2.1104562e-06 2.3468676e-06 -3.5329844e-07 -235.84202 0 Loop time of 15.9348 on 1 procs for 775 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 = -235.840930046 -235.842019261 -235.842019261 Force two-norm initial, final = 0.645713 6.92066e-09 Force max component initial, final = 0.417718 5.10935e-09 Final line search alpha, max atom move = 1 5.10935e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.2 | 14.2 | 14.2 | 0.0 | 89.11 Neigh | 0.53494 | 0.53494 | 0.53494 | 0.0 | 3.36 Comm | 0.33973 | 0.33973 | 0.33973 | 0.0 | 2.13 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.038735 | 0.038735 | 0.038735 | 0.0 | 0.24 Other | | 0.8212 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 953088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953088 -235.79667 -235.79667 46.228784 -146.96802 109.17664 176.47773 -235.79667 0 953100 -235.79738 -235.79738 -2.3497653 -12.196269 -3.0044657 8.1514393 -235.79738 0 953200 -235.79757 -235.79757 1.4483469 1.4300895 2.9809923 -0.066041092 -235.79757 0 953300 -235.79757 -235.79757 0.20627331 0.11861157 0.26729494 0.23291341 -235.79757 0 953400 -235.79757 -235.79757 -0.086991695 -0.15560788 -0.16595406 0.060586849 -235.79757 0 953500 -235.79757 -235.79757 -0.059944852 -0.10729192 0.059987022 -0.13252965 -235.79757 0 953600 -235.79757 -235.79757 -0.035222337 -0.067516894 -0.08464707 0.046496952 -235.79757 0 953700 -235.79757 -235.79757 -0.00056497614 0.036326761 -0.0078145945 -0.030207095 -235.79757 0 953800 -235.79757 -235.79757 -0.001420428 -0.0013097162 -0.0066814959 0.0037299282 -235.79757 0 953900 -235.79757 -235.79757 -0.0025771128 -0.002143131 -0.0037292441 -0.0018589632 -235.79757 0 954000 -235.79757 -235.79757 -0.00026452103 -0.0002973212 -0.00065091874 0.00015467684 -235.79757 0 954100 -235.79757 -235.79757 -3.3713238e-06 8.2003714e-06 -2.840818e-05 1.0093837e-05 -235.79757 0 954143 -235.79757 -235.79757 1.2782707e-07 -1.2452816e-05 7.2690752e-06 5.5672218e-06 -235.79757 0 Loop time of 21.2916 on 1 procs for 1055 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 = -235.796665872 -235.797566738 -235.797566738 Force two-norm initial, final = 0.561595 3.42106e-08 Force max component initial, final = 0.384282 2.71253e-08 Final line search alpha, max atom move = 1 2.71253e-08 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 90.77 Neigh | 0.44549 | 0.44549 | 0.44549 | 0.0 | 2.09 Comm | 0.2882 | 0.2882 | 0.2882 | 0.0 | 1.35 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.035282 | 0.035282 | 0.035282 | 0.0 | 0.17 Other | | 1.195 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 954143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954143 -235.761 -235.761 36.886702 -113.40348 81.622949 142.44064 -235.761 0 954200 -235.76156 -235.76156 -4.5941508 -5.3001604 -7.8550263 -0.62726565 -235.76156 0 954300 -235.76158 -235.76158 0.40324474 0.16418047 1.0016087 0.043945041 -235.76158 0 954400 -235.76158 -235.76158 0.15111535 -0.17279092 0.52579572 0.10034125 -235.76158 0 954500 -235.76158 -235.76158 -1.1418019 -0.69320154 -2.2043503 -0.52785387 -235.76158 0 954600 -235.76158 -235.76158 -0.073226912 -0.0049502417 -0.044934023 -0.16979647 -235.76158 0 954700 -235.76158 -235.76158 -0.039496339 -0.04655886 -0.078630563 0.0067004057 -235.76158 0 954800 -235.76158 -235.76158 -0.0034296003 -0.0012883382 -0.0018081893 -0.0071922734 -235.76158 0 954900 -235.76158 -235.76158 -1.0328293e-05 -1.345953e-05 -1.5425457e-06 -1.5982802e-05 -235.76158 0 955000 -235.76158 -235.76158 1.111707e-08 -3.9785084e-08 1.0234563e-07 -2.9209334e-08 -235.76158 0 955046 -235.76158 -235.76158 8.0603542e-10 1.6935341e-09 -1.1215612e-09 1.8461334e-09 -235.76158 0 Loop time of 18.4026 on 1 procs for 903 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 = -235.760998183 -235.761582742 -235.761582742 Force two-norm initial, final = 0.441099 9.11935e-12 Force max component initial, final = 0.310202 4.02019e-12 Final line search alpha, max atom move = 1 4.02019e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 88.54 Neigh | 0.53068 | 0.53068 | 0.53068 | 0.0 | 2.88 Comm | 0.46646 | 0.46646 | 0.46646 | 0.0 | 2.53 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.01 Other | | 1.11 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955046 -235.73684 -235.73684 24.894798 -74.338038 52.420119 96.602314 -235.73684 0 955100 -235.73711 -235.73711 -0.56018572 -4.368414 -2.0351191 4.7229759 -235.73711 0 955200 -235.73712 -235.73712 -0.14117538 -0.2341747 -0.0036480283 -0.18570341 -235.73712 0 955300 -235.73712 -235.73712 -0.20266392 -0.17314007 -0.32258022 -0.11227147 -235.73712 0 955400 -235.73712 -235.73712 0.0046115674 0.00017636166 0.0070044579 0.0066538827 -235.73712 0 955500 -235.73712 -235.73712 4.8847904e-05 1.913995e-05 3.7676659e-05 8.9727102e-05 -235.73712 0 955600 -235.73712 -235.73712 1.2201108e-07 1.1055513e-06 2.8486863e-07 -1.0243867e-06 -235.73712 0 955700 -235.73712 -235.73712 -9.1555202e-10 -4.2833622e-09 5.9312421e-09 -4.394536e-09 -235.73712 0 955768 -235.73712 -235.73712 2.6256579e-09 2.7902075e-09 3.6684029e-09 1.4183634e-09 -235.73712 0 Loop time of 14.6329 on 1 procs for 722 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 = -235.736844288 -235.737115901 -235.737115901 Force two-norm initial, final = 0.293593 2.47205e-11 Force max component initial, final = 0.210396 7.98964e-12 Final line search alpha, max atom move = 1 7.98964e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.346 | 13.346 | 13.346 | 0.0 | 91.20 Neigh | 0.23384 | 0.23384 | 0.23384 | 0.0 | 1.60 Comm | 0.33909 | 0.33909 | 0.33909 | 0.0 | 2.32 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.022435 | 0.022435 | 0.022435 | 0.0 | 0.15 Other | | 0.6912 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955768 -235.72595 -235.72595 11.272131 -33.258818 23.325679 43.749534 -235.72595 0 955800 -235.72601 -235.72601 -4.143608 -0.69600526 -13.575099 1.8402798 -235.72601 0 955900 -235.72601 -235.72601 -0.21143448 0.043871446 0.23106909 -0.90924399 -235.72601 0 956000 -235.72601 -235.72601 0.085339445 -0.077133059 -0.18273664 0.51588804 -235.72601 0 956100 -235.72601 -235.72601 -0.072806564 -0.0055906756 -0.27018102 0.057351999 -235.72601 0 956200 -235.72601 -235.72601 -0.0026299327 -0.0014610157 -0.02486381 0.018435028 -235.72601 0 956300 -235.72601 -235.72601 -0.0077694265 -0.0077996871 -0.0052353728 -0.01027322 -235.72601 0 956400 -235.72601 -235.72601 0.024814141 0.020893577 0.022933624 0.030615221 -235.72601 0 956439 -235.72601 -235.72601 -0.00041005841 -0.0073053859 0.0026964271 0.0033787835 -235.72601 0 Loop time of 13.3667 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 = -235.725950809 -235.726012029 -235.726012029 Force two-norm initial, final = 0.132345 1.99413e-05 Force max component initial, final = 0.0952909 1.59131e-05 Final line search alpha, max atom move = 1 1.59131e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 92.53 Neigh | 0.11953 | 0.11953 | 0.11953 | 0.0 | 0.89 Comm | 0.2188 | 0.2188 | 0.2188 | 0.0 | 1.64 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.01 Other | | 0.6582 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 956439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956439 -235.72903 -235.72903 -3.2693959 8.652036 -6.1385351 -12.321689 -235.72903 0 956500 -235.72904 -235.72904 -0.66831279 -0.61501245 -1.1188922 -0.27103373 -235.72904 0 956600 -235.72904 -235.72904 -0.16902484 -0.39876626 0.13563588 -0.24394414 -235.72904 0 956700 -235.72904 -235.72904 0.31756276 0.58283372 0.062636905 0.30721765 -235.72904 0 956800 -235.72904 -235.72904 0.0010966801 -0.023332233 -0.0040952885 0.030717562 -235.72904 0 956900 -235.72904 -235.72904 -0.02414742 -0.085815865 -7.8351559e-05 0.013451957 -235.72904 0 957000 -235.72904 -235.72904 0.0062663827 0.020797667 -0.02967148 0.027672961 -235.72904 0 957100 -235.72904 -235.72904 0.01306587 0.036601553 0.0080429836 -0.0054469269 -235.72904 0 957200 -235.72904 -235.72904 0.0031438993 -0.01548533 -0.013430729 0.038347757 -235.72904 0 957300 -235.72904 -235.72904 5.1713318e-08 1.1736307e-05 -1.3442057e-05 1.8608901e-06 -235.72904 0 957400 -235.72904 -235.72904 -4.0737689e-10 -1.5316623e-08 4.8616133e-09 9.2328795e-09 -235.72904 0 957500 -235.72904 -235.72904 1.0581537e-09 7.2492852e-10 1.4945413e-09 9.5499123e-10 -235.72904 0 957501 -235.72904 -235.72904 -2.8236746e-10 2.6510488e-10 -5.2840049e-10 -5.8380676e-10 -235.72904 0 Loop time of 20.9838 on 1 procs for 1062 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 = -235.729033562 -235.729044269 -235.729044269 Force two-norm initial, final = 0.0368796 3.277e-12 Force max component initial, final = 0.0268387 1.27163e-12 Final line search alpha, max atom move = 1 1.27163e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 91.97 Neigh | 0.078494 | 0.078494 | 0.078494 | 0.0 | 0.37 Comm | 0.46744 | 0.46744 | 0.46744 | 0.0 | 2.23 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0027459 | 0.0027459 | 0.0027459 | 0.0 | 0.01 Other | | 1.137 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957501 -235.74587 -235.74587 -17.108754 49.770705 -34.645917 -66.451049 -235.74587 0 957600 -235.746 -235.746 1.7632624 4.2300615 0.87562374 0.18410203 -235.746 0 957700 -235.746 -235.746 -0.15215782 -0.017506189 -1.0254527 0.58648545 -235.746 0 957800 -235.746 -235.746 0.6383862 1.3570671 0.85873842 -0.30064691 -235.746 0 957900 -235.746 -235.746 0.85502593 0.33576035 1.4601014 0.76921603 -235.746 0 958000 -235.746 -235.746 0.078988073 0.13386065 0.035215617 0.067887947 -235.746 0 958100 -235.746 -235.746 0.0013886304 -0.00035456617 0.0018177641 0.0027026932 -235.746 0 958200 -235.746 -235.746 7.2431611e-05 8.9203149e-05 0.00013352392 -5.4322407e-06 -235.746 0 958300 -235.746 -235.746 1.0123005e-08 2.1226737e-08 4.746429e-08 -3.8322011e-08 -235.746 0 958332 -235.746 -235.746 8.739109e-10 2.1310143e-09 8.2740007e-10 -3.3668164e-10 -235.746 0 Loop time of 16.8013 on 1 procs for 831 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 = -235.745869427 -235.746001213 -235.746001213 Force two-norm initial, final = 0.199156 1.3539e-11 Force max component initial, final = 0.14474 4.64113e-12 Final line search alpha, max atom move = 1 4.64113e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.223 | 15.223 | 15.223 | 0.0 | 90.61 Neigh | 0.27402 | 0.27402 | 0.27402 | 0.0 | 1.63 Comm | 0.36904 | 0.36904 | 0.36904 | 0.0 | 2.20 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0024784 | 0.0024784 | 0.0024784 | 0.0 | 0.01 Other | | 0.9324 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 958332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958332 -235.77528 -235.77528 -29.897426 88.588478 -62.793228 -115.48753 -235.77528 0 958400 -235.77566 -235.77566 -1.6239519 -1.9060355 -1.5268241 -1.4389962 -235.77566 0 958500 -235.77567 -235.77567 -0.005756034 -0.24417905 -0.034080233 0.26099119 -235.77567 0 958600 -235.77567 -235.77567 -0.01264781 -0.025419173 -0.14817129 0.13564704 -235.77567 0 958700 -235.77567 -235.77567 -0.02064733 -0.0067994313 -0.082827883 0.027685323 -235.77567 0 958800 -235.77567 -235.77567 -0.00056515378 -0.0050923937 -0.0059288528 0.0093257851 -235.77567 0 958900 -235.77567 -235.77567 -0.00080385543 -0.001436118 -0.00017830948 -0.00079713887 -235.77567 0 959000 -235.77567 -235.77567 1.2545332e-05 1.0323475e-05 1.5453071e-05 1.185945e-05 -235.77567 0 959100 -235.77567 -235.77567 -8.097919e-07 -6.3492916e-07 -9.4459065e-07 -8.4985589e-07 -235.77567 0 959136 -235.77567 -235.77567 -1.2959513e-09 6.5458337e-09 -1.3712466e-08 3.2787786e-09 -235.77567 0 Loop time of 16.2037 on 1 procs for 804 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 = -235.775279672 -235.775670061 -235.775670061 Force two-norm initial, final = 0.350591 5.53344e-11 Force max component initial, final = 0.251538 2.98665e-11 Final line search alpha, max atom move = 1 2.98665e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.695 | 14.695 | 14.695 | 0.0 | 90.69 Neigh | 0.34888 | 0.34888 | 0.34888 | 0.0 | 2.15 Comm | 0.3322 | 0.3322 | 0.3322 | 0.0 | 2.05 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 0.01 Other | | 0.8251 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959136 -235.815 -235.815 -40.286209 123.6775 -89.847617 -154.68851 -235.815 0 959200 -235.81567 -235.81567 -4.6448204 -12.01066 1.5454467 -3.4692483 -235.81567 0 959300 -235.81571 -235.81571 -0.1668421 0.20030966 -0.26922219 -0.43161375 -235.81571 0 959400 -235.81571 -235.81571 -0.46460672 -0.58700572 -0.72180248 -0.085011954 -235.81571 0 959500 -235.81571 -235.81571 0.23845854 -0.33252982 0.21844169 0.82946375 -235.81571 0 959600 -235.81571 -235.81571 0.0015035943 0.033751061 -0.014151316 -0.015088962 -235.81571 0 959700 -235.81571 -235.81571 2.5078823e-05 -0.00042285987 -1.0169482e-05 0.00050826582 -235.81571 0 959800 -235.81571 -235.81571 8.1894176e-07 1.3211791e-05 -2.1630222e-06 -8.5919432e-06 -235.81571 0 959900 -235.81571 -235.81571 3.5292782e-07 1.4233638e-06 -7.7809627e-07 4.1351592e-07 -235.81571 0 960000 -235.81571 -235.81571 -2.3632163e-09 1.3920809e-09 2.7837214e-09 -1.1265451e-08 -235.81571 0 960006 -235.81571 -235.81571 -4.4019584e-09 -4.5901866e-09 -1.0013858e-09 -7.6143027e-09 -235.81571 0 Loop time of 17.8824 on 1 procs for 870 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 = -235.815000544 -235.81570946 -235.81570946 Force two-norm initial, final = 0.480604 2.4402e-11 Force max component initial, final = 0.336893 1.65842e-11 Final line search alpha, max atom move = 1 1.65842e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.659 | 15.659 | 15.659 | 0.0 | 87.57 Neigh | 0.78124 | 0.78124 | 0.78124 | 0.0 | 4.37 Comm | 0.30714 | 0.30714 | 0.30714 | 0.0 | 1.72 Output | 0.016715 | 0.016715 | 0.016715 | 0.0 | 0.09 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.13 Other | | 1.095 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 960006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960006 -235.86154 -235.86154 -46.816048 154.11357 -115.15193 -179.40978 -235.86154 0 960100 -235.86248 -235.86248 -6.3860362 -6.1739141 -14.208424 1.2242296 -235.86248 0 960200 -235.86252 -235.86252 -1.8075478 -0.8964254 -3.0203699 -1.5058482 -235.86252 0 960300 -235.86252 -235.86252 0.14822852 0.26832094 0.0032287127 0.1731359 -235.86252 0 960400 -235.86252 -235.86252 0.070103361 0.033044322 0.10842631 0.068839453 -235.86252 0 960500 -235.86252 -235.86252 0.018487054 0.11624137 -0.0071776697 -0.053602537 -235.86252 0 960600 -235.86252 -235.86252 0.03244632 0.083465556 -0.043885505 0.05775891 -235.86252 0 960700 -235.86252 -235.86252 -0.0088260348 -0.0088216029 -0.0088336904 -0.0088228112 -235.86252 0 960800 -235.86252 -235.86252 0.0015703985 -0.00022906977 0.0027240341 0.0022162311 -235.86252 0 960900 -235.86252 -235.86252 5.5868065e-07 8.0454654e-06 -1.3178577e-05 6.8091536e-06 -235.86252 0 961000 -235.86252 -235.86252 6.4366779e-08 1.5260086e-07 -5.7039904e-08 9.7539381e-08 -235.86252 0 961002 -235.86252 -235.86252 -2.7970697e-08 2.905004e-08 -1.0355202e-08 -1.0260693e-07 -235.86252 0 Loop time of 20.7559 on 1 procs for 996 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 = -235.861539833 -235.862515793 -235.862515793 Force two-norm initial, final = 0.580629 2.36288e-10 Force max component initial, final = 0.390692 2.23461e-10 Final line search alpha, max atom move = 1 2.23461e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 87.78 Neigh | 0.97239 | 0.97239 | 0.97239 | 0.0 | 4.68 Comm | 0.38756 | 0.38756 | 0.38756 | 0.0 | 1.87 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.002872 | 0.002872 | 0.002872 | 0.0 | 0.01 Other | | 1.173 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 961002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961002 -235.90991 -235.90991 -47.984025 178.3002 -137.61279 -184.63948 -235.90991 0 961100 -235.91097 -235.91097 -8.9929781 -10.270728 -6.6023208 -10.105885 -235.91097 0 961200 -235.91098 -235.91098 -1.6501949 -2.2011265 -1.2233055 -1.5261527 -235.91098 0 961300 -235.91098 -235.91098 0.29780159 1.4134595 0.31554307 -0.83559778 -235.91098 0 961400 -235.91098 -235.91098 0.045746949 -0.45982364 0.33077684 0.26628765 -235.91098 0 961500 -235.91098 -235.91098 0.18384439 0.23027332 0.12459505 0.1966648 -235.91098 0 961600 -235.91098 -235.91098 -0.12197451 -0.12964073 -0.022836674 -0.21344613 -235.91098 0 961700 -235.91098 -235.91098 -0.0030826785 -0.066610719 -0.06070787 0.11807055 -235.91098 0 961800 -235.91098 -235.91098 0.00029986436 -0.003433614 0.0026728406 0.0016603664 -235.91098 0 961900 -235.91098 -235.91098 5.9596421e-05 -2.0376994e-05 -0.00020151945 0.00040068571 -235.91098 0 961929 -235.91098 -235.91098 -9.044766e-06 -4.9161284e-06 2.3493913e-06 -2.4567561e-05 -235.91098 0 Loop time of 19.6948 on 1 procs for 927 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 = -235.909907683 -235.910981592 -235.910981592 Force two-norm initial, final = 0.641651 7.45419e-08 Force max component initial, final = 0.402033 5.34981e-08 Final line search alpha, max atom move = 1 5.34981e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.87 | 16.87 | 16.87 | 0.0 | 85.66 Neigh | 1.2447 | 1.2447 | 1.2447 | 0.0 | 6.32 Comm | 0.51282 | 0.51282 | 0.51282 | 0.0 | 2.60 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0029292 | 0.0029292 | 0.0029292 | 0.0 | 0.01 Other | | 1.064 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961929 -235.95363 -235.95363 -42.03938 193.10539 -155.66599 -163.55753 -235.95363 0 962000 -235.9545 -235.9545 5.8630946 10.150861 7.9810097 -0.54258642 -235.9545 0 962100 -235.95453 -235.95453 2.4351798 2.4629657 3.3303986 1.5121749 -235.95453 0 962200 -235.95454 -235.95454 0.63670856 0.39909592 0.70200878 0.80902099 -235.95454 0 962300 -235.95454 -235.95454 0.17203616 0.11200475 0.22549871 0.17860503 -235.95454 0 962400 -235.95454 -235.95454 -0.02217635 -0.01444294 -0.02985145 -0.022234659 -235.95454 0 962500 -235.95454 -235.95454 0.00081779474 -0.011165416 0.0060348869 0.0075839133 -235.95454 0 962600 -235.95454 -235.95454 0.0097284025 0.013187076 0.0076603257 0.0083378059 -235.95454 0 962693 -235.95454 -235.95454 5.4358566e-07 4.7716334e-06 3.3372476e-06 -6.478124e-06 -235.95454 0 Loop time of 16.1352 on 1 procs for 764 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.953627329 -235.954536036 -235.954536036 Force two-norm initial, final = 0.652816 1.63597e-07 Force max component initial, final = 0.420415 3.57537e-08 Final line search alpha, max atom move = 0.5 1.78769e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.124 | 14.124 | 14.124 | 0.0 | 87.54 Neigh | 0.81848 | 0.81848 | 0.81848 | 0.0 | 5.07 Comm | 0.42359 | 0.42359 | 0.42359 | 0.0 | 2.63 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.01833 | 0.01833 | 0.01833 | 0.0 | 0.11 Other | | 0.75 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 144 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 : 962693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962693 -235.98491 -235.98491 -30.771778 195.34024 -168.91162 -118.74395 -235.98491 0 962700 -235.98529 -235.98529 17.537006 67.353065 23.247735 -37.989781 -235.98529 0 962800 -235.98545 -235.98545 -1.127652 -1.570472 1.9112576 -3.7237415 -235.98545 0 962900 -235.98545 -235.98545 0.14488366 0.22128036 -0.97598368 1.1893543 -235.98545 0 963000 -235.98546 -235.98546 -0.11502259 -0.1925689 -0.094360414 -0.058138453 -235.98546 0 963100 -235.98546 -235.98546 0.0061134543 0.0039752385 0.0058328026 0.0085323218 -235.98546 0 963200 -235.98546 -235.98546 0.0033191063 0.0021003538 0.0012841196 0.0065728455 -235.98546 0 963300 -235.98546 -235.98546 -9.0830057e-05 -0.0005034612 -0.00011827096 0.00034924199 -235.98546 0 963400 -235.98546 -235.98546 4.3423338e-06 4.3405098e-06 3.9366387e-06 4.7498529e-06 -235.98546 0 963500 -235.98546 -235.98546 -5.0756536e-09 -1.2521714e-08 7.4578922e-09 -1.0163139e-08 -235.98546 0 963565 -235.98546 -235.98546 7.4775847e-11 -2.878322e-10 7.2283236e-10 -2.1067262e-10 -235.98546 0 Loop time of 17.8988 on 1 procs for 872 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 = -235.984907605 -235.985455159 -235.985455159 Force two-norm initial, final = 0.622013 3.36567e-12 Force max component initial, final = 0.425237 1.57387e-12 Final line search alpha, max atom move = 1 1.57387e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.872 | 15.872 | 15.872 | 0.0 | 88.68 Neigh | 0.66056 | 0.66056 | 0.66056 | 0.0 | 3.69 Comm | 0.44014 | 0.44014 | 0.44014 | 0.0 | 2.46 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0023866 | 0.0023866 | 0.0023866 | 0.0 | 0.01 Other | | 0.9231 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963565 -235.99565 -235.99565 -10.1962 184.08402 -174.29667 -40.375951 -235.99565 0 963600 -235.99584 -235.99584 0.54058026 2.5343854 -2.3261751 1.4135305 -235.99584 0 963700 -235.99585 -235.99585 0.11202892 0.24455483 0.16111135 -0.069579416 -235.99585 0 963800 -235.99585 -235.99585 -0.23914231 -0.5752934 -0.50158916 0.35945562 -235.99585 0 963900 -235.99585 -235.99585 -0.44430335 -0.47057666 -0.54699597 -0.31533742 -235.99585 0 964000 -235.99585 -235.99585 0.087123693 0.3179911 -0.083215412 0.026595391 -235.99585 0 964100 -235.99585 -235.99585 0.098158411 0.11183763 0.11152832 0.071109281 -235.99585 0 964200 -235.99585 -235.99585 -0.006310617 0.029323578 0.057756458 -0.10601189 -235.99585 0 964300 -235.99585 -235.99585 -0.050835201 -0.11186529 -0.018758573 -0.021881738 -235.99585 0 964400 -235.99585 -235.99585 -0.035144264 -0.046018014 -0.083325203 0.023910426 -235.99585 0 964500 -235.99585 -235.99585 -0.026104933 -0.085913362 0.045413572 -0.037815008 -235.99585 0 964600 -235.99585 -235.99585 -0.010727796 0.010559306 -0.024307095 -0.0184356 -235.99585 0 964700 -235.99585 -235.99585 -0.00035511817 -0.00034252034 0.00028626364 -0.0010090978 -235.99585 0 964800 -235.99585 -235.99585 -1.4270875e-05 1.6107274e-05 -3.6849801e-05 -2.2070097e-05 -235.99585 0 964900 -235.99585 -235.99585 -4.9483829e-07 -1.1094275e-05 8.0245483e-06 1.5852121e-06 -235.99585 0 965000 -235.99585 -235.99585 -7.901071e-08 -5.4317541e-06 6.0217096e-06 -8.2698761e-07 -235.99585 0 965100 -235.99585 -235.99585 -4.6803384e-10 1.0597746e-09 -2.930506e-09 4.6662991e-10 -235.99585 0 965154 -235.99585 -235.99585 -2.7802101e-10 3.0143046e-10 -1.2626703e-11 -1.1228668e-09 -235.99585 0 Loop time of 31.9304 on 1 procs for 1589 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 = -235.99564683 -235.995847789 -235.995847789 Force two-norm initial, final = 0.559364 2.92566e-12 Force max component initial, final = 0.400703 2.44422e-12 Final line search alpha, max atom move = 1 2.44422e-12 Iterations, force evaluations = 1589 3178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.374 | 29.374 | 29.374 | 0.0 | 91.99 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 0.71 Comm | 0.57 | 0.57 | 0.57 | 0.0 | 1.79 Output | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.00 Modify | 0.037333 | 0.037333 | 0.037333 | 0.0 | 0.12 Other | | 1.72 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 965154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965154 -235.97886 -235.97886 17.711515 158.29454 -170.73105 65.571051 -235.97886 0 965200 -235.9791 -235.9791 -0.29493618 -0.21903141 -0.089853276 -0.57592386 -235.9791 0 965300 -235.97911 -235.97911 0.053651556 -0.11466911 -0.39365405 0.66927782 -235.97911 0 965400 -235.97911 -235.97911 -1.1150684 -0.96058957 -1.7491877 -0.63542804 -235.97911 0 965500 -235.97911 -235.97911 -0.21697901 -0.26170591 -0.25336644 -0.13586468 -235.97911 0 965600 -235.97911 -235.97911 0.035315461 -0.0038902324 0.067230793 0.042605823 -235.97911 0 965700 -235.97911 -235.97911 -0.0017078399 -0.0047144333 -0.04899742 0.048588333 -235.97911 0 965800 -235.97911 -235.97911 -0.0019658013 0.022491892 0.0036250124 -0.032014309 -235.97911 0 965900 -235.97911 -235.97911 3.2878133e-05 -0.00024887892 -0.00033986184 0.00068737516 -235.97911 0 965982 -235.97911 -235.97911 -7.657957e-06 -1.6488634e-05 -8.4649271e-05 7.8164034e-05 -235.97911 0 Loop time of 16.5952 on 1 procs for 828 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 = -235.978858541 -235.979110513 -235.979110513 Force two-norm initial, final = 0.527919 2.55009e-07 Force max component initial, final = 0.371623 1.84316e-07 Final line search alpha, max atom move = 1 1.84316e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.178 | 15.178 | 15.178 | 0.0 | 91.46 Neigh | 0.16862 | 0.16862 | 0.16862 | 0.0 | 1.02 Comm | 0.40119 | 0.40119 | 0.40119 | 0.0 | 2.42 Output | 0.037097 | 0.037097 | 0.037097 | 0.0 | 0.22 Modify | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.01 Other | | 0.8075 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965982 -235.93061 -235.93061 48.140377 118.23077 -159.7118 185.90216 -235.93061 0 966000 -235.93152 -235.93152 -20.851092 -14.634566 -30.099343 -17.819367 -235.93152 0 966100 -235.93168 -235.93168 -0.9289353 1.7602092 -1.0258263 -3.5211888 -235.93168 0 966200 -235.93169 -235.93169 0.78807509 1.5971579 0.23669122 0.53037613 -235.93169 0 966300 -235.93169 -235.93169 -0.1850098 -0.014565082 0.72550966 -1.265974 -235.93169 0 966400 -235.93169 -235.93169 0.033279593 0.076680345 0.15725219 -0.13409376 -235.93169 0 966500 -235.93169 -235.93169 0.10016234 0.037983156 0.063209658 0.1992942 -235.93169 0 966600 -235.93169 -235.93169 -0.21866771 -0.23844184 -0.20418332 -0.21337798 -235.93169 0 966700 -235.93169 -235.93169 -0.0028875397 -0.0041659664 -0.0033948076 -0.0011018451 -235.93169 0 966740 -235.93169 -235.93169 -0.012342429 -0.001310077 -0.011918609 -0.023798601 -235.93169 0 Loop time of 15.7246 on 1 procs for 758 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 = -235.930614939 -235.931693663 -235.931693663 Force two-norm initial, final = 0.600992 6.60092e-05 Force max component initial, final = 0.404662 5.17985e-05 Final line search alpha, max atom move = 1 5.17985e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.825 | 13.825 | 13.825 | 0.0 | 87.92 Neigh | 0.73311 | 0.73311 | 0.73311 | 0.0 | 4.66 Comm | 0.27428 | 0.27428 | 0.27428 | 0.0 | 1.74 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.01 Other | | 0.8902 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 966740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966740 -235.85151 -235.85151 79.81152 69.577298 -141.85294 311.7102 -235.85151 0 966800 -235.85417 -235.85417 0.51429092 4.3759323 11.28225 -14.11531 -235.85417 0 966900 -235.85423 -235.85423 -1.0364702 -2.3247948 -4.3182444 3.5336286 -235.85423 0 967000 -235.85424 -235.85424 1.5797752 0.18676232 3.0274133 1.5251499 -235.85424 0 967100 -235.85424 -235.85424 -0.054013849 0.023229276 -0.096648159 -0.088622664 -235.85424 0 967200 -235.85424 -235.85424 -0.035496333 0.26154341 -0.12319498 -0.24483743 -235.85424 0 967300 -235.85424 -235.85424 -0.046473442 -0.054443573 -0.032496315 -0.052480438 -235.85424 0 967400 -235.85424 -235.85424 -0.032758669 -0.033653775 -0.051305701 -0.013316531 -235.85424 0 967500 -235.85424 -235.85424 0.00034271509 0.00032144176 0.00024801867 0.00045868485 -235.85424 0 967600 -235.85424 -235.85424 1.1008544e-07 1.0507052e-06 -1.9780613e-06 1.2576125e-06 -235.85424 0 967700 -235.85424 -235.85424 1.2244551e-08 5.6413516e-08 -4.069341e-08 2.1013546e-08 -235.85424 0 967800 -235.85424 -235.85424 -7.9328344e-10 -1.1637929e-09 -1.3550291e-09 1.3897163e-10 -235.85424 0 967806 -235.85424 -235.85424 -6.6896396e-10 2.1078079e-09 -8.4910099e-10 -3.2655987e-09 -235.85424 0 Loop time of 21.8932 on 1 procs for 1066 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 = -235.851507759 -235.854236459 -235.854236459 Force two-norm initial, final = 0.778969 9.83415e-12 Force max component initial, final = 0.67859 7.10809e-12 Final line search alpha, max atom move = 1 7.10809e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.444 | 19.444 | 19.444 | 0.0 | 88.81 Neigh | 0.73264 | 0.73264 | 0.73264 | 0.0 | 3.35 Comm | 0.53691 | 0.53691 | 0.53691 | 0.0 | 2.45 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.0029955 | 0.0029955 | 0.0029955 | 0.0 | 0.01 Other | | 1.176 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 967806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967806 -235.74663 -235.74663 107.40727 17.381222 -119.76702 424.60761 -235.74663 0 967900 -235.75135 -235.75135 -6.1770739 -20.451581 -8.5584181 10.478778 -235.75135 0 968000 -235.75143 -235.75143 2.1344786 4.2155521 2.2129192 -0.025035451 -235.75143 0 968100 -235.75143 -235.75143 -0.23555003 0.31000083 -0.94548207 -0.071168856 -235.75143 0 968200 -235.75144 -235.75144 -0.30965806 -0.30025938 -0.29044319 -0.3382716 -235.75144 0 968300 -235.75144 -235.75144 0.26924163 0.33322934 0.33531817 0.13917738 -235.75144 0 968400 -235.75144 -235.75144 -0.19706335 -0.17548158 -0.16741224 -0.24829623 -235.75144 0 968500 -235.75144 -235.75144 -0.20405831 -0.15490725 -0.15496548 -0.30230222 -235.75144 0 968600 -235.75144 -235.75144 -0.041622058 -0.072127829 -0.027066534 -0.025671809 -235.75144 0 968700 -235.75144 -235.75144 -0.0060605579 -0.0093881505 -0.013255024 0.0044615005 -235.75144 0 968800 -235.75144 -235.75144 -1.3374175e-05 -0.0031051817 -0.00067325121 0.0037383104 -235.75144 0 968900 -235.75144 -235.75144 1.6121963e-06 -2.4925311e-05 1.8687024e-06 2.7893197e-05 -235.75144 0 968963 -235.75144 -235.75144 -4.1829191e-08 -3.8404541e-08 -8.1619793e-08 -5.4632396e-09 -235.75144 0 Loop time of 24.1165 on 1 procs for 1157 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 = -235.746625869 -235.751435873 -235.751435873 Force two-norm initial, final = 0.987432 5.01489e-10 Force max component initial, final = 0.924544 1.77791e-10 Final line search alpha, max atom move = 1 1.77791e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.151 | 21.151 | 21.151 | 0.0 | 87.70 Neigh | 1.2078 | 1.2078 | 1.2078 | 0.0 | 5.01 Comm | 0.49524 | 0.49524 | 0.49524 | 0.0 | 2.05 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 Modify | 0.019521 | 0.019521 | 0.019521 | 0.0 | 0.08 Other | | 1.243 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 166 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 : 968963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968963 -235.62399 -235.62399 127.95566 -31.140039 -96.841015 511.84805 -235.62399 0 969000 -235.63024 -235.63024 8.4694434 9.951443 9.5918139 5.8650732 -235.63024 0 969100 -235.63069 -235.63069 0.18555142 2.3117113 -0.89116156 -0.86389549 -235.63069 0 969200 -235.6307 -235.6307 -0.88929635 -0.70043496 -1.3149032 -0.65255085 -235.6307 0 969300 -235.6307 -235.6307 0.21160691 0.63990435 0.11335369 -0.11843732 -235.6307 0 969400 -235.6307 -235.6307 0.0092915268 -0.0071674016 0.018242786 0.016799196 -235.6307 0 969500 -235.6307 -235.6307 -0.005698015 -0.011347309 0.00093515586 -0.0066818917 -235.6307 0 969600 -235.6307 -235.6307 4.6719169e-05 1.6100043e-05 9.7071523e-05 2.698594e-05 -235.6307 0 969700 -235.6307 -235.6307 -6.2262817e-07 -1.169081e-05 -1.538645e-05 2.5209375e-05 -235.6307 0 969800 -235.6307 -235.6307 -1.496752e-10 1.1152949e-09 -7.9264821e-10 -7.7167233e-10 -235.6307 0 969900 -235.6307 -235.6307 -2.3201366e-11 -5.9254089e-10 5.4637975e-10 -2.344296e-11 -235.6307 0 969901 -235.6307 -235.6307 -1.2463157e-09 -3.1103937e-10 -2.4257323e-09 -1.0021753e-09 -235.6307 0 Loop time of 19.4111 on 1 procs for 938 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 = -235.623985279 -235.630697051 -235.630697051 Force two-norm initial, final = 1.16793 6.17592e-12 Force max component initial, final = 1.1148 5.28528e-12 Final line search alpha, max atom move = 1 5.28528e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.032 | 17.032 | 17.032 | 0.0 | 87.74 Neigh | 0.76595 | 0.76595 | 0.76595 | 0.0 | 3.95 Comm | 0.55524 | 0.55524 | 0.55524 | 0.0 | 2.86 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0026712 | 0.0026712 | 0.0026712 | 0.0 | 0.01 Other | | 1.055 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969901 -235.49241 -235.49241 140.2502 -71.074731 -74.844948 566.67026 -235.49241 0 970000 -235.50029 -235.50029 -2.6334414 -12.273901 -6.3889117 10.762488 -235.50029 0 970100 -235.50033 -235.50033 -0.096370779 0.62496878 0.82179079 -1.7358719 -235.50033 0 970200 -235.50034 -235.50034 1.2539525 1.7396109 0.47624474 1.5460018 -235.50034 0 970300 -235.50034 -235.50034 0.22814047 0.25780328 0.19186966 0.23474846 -235.50034 0 970400 -235.50034 -235.50034 -0.00030315948 -2.3461347e-05 0.00068228887 -0.001568306 -235.50034 0 970500 -235.50034 -235.50034 -5.0363526e-06 1.3760324e-05 -4.120862e-05 1.2339239e-05 -235.50034 0 970600 -235.50034 -235.50034 8.2624521e-06 -3.1467456e-06 1.9838626e-05 8.0954758e-06 -235.50034 0 970700 -235.50034 -235.50034 -2.3816142e-08 -1.5112221e-08 -2.7141748e-08 -2.9194456e-08 -235.50034 0 970720 -235.50034 -235.50034 4.6758041e-10 -2.3427835e-09 3.5095795e-10 3.3945668e-09 -235.50034 0 Loop time of 17.351 on 1 procs for 819 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 = -235.492408532 -235.500339533 -235.500339533 Force two-norm initial, final = 1.28887 1.85754e-11 Force max component initial, final = 1.2346 7.39429e-12 Final line search alpha, max atom move = 1 7.39429e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.981 | 14.981 | 14.981 | 0.0 | 86.34 Neigh | 1.0328 | 1.0328 | 1.0328 | 0.0 | 5.95 Comm | 0.3302 | 0.3302 | 0.3302 | 0.0 | 1.90 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.019336 | 0.019336 | 0.019336 | 0.0 | 0.11 Other | | 0.9876 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 143 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970720 -235.35985 -235.35985 144.36027 -98.928078 -56.462666 588.47155 -235.35985 0 970800 -235.368 -235.368 2.0114685 2.1684743 2.0372221 1.8287091 -235.368 0 970900 -235.36813 -235.36813 0.77239227 4.2790762 -1.179988 -0.78191145 -235.36813 0 971000 -235.36814 -235.36814 0.85224426 1.9941854 -0.16075475 0.72330217 -235.36814 0 971100 -235.36814 -235.36814 0.90622492 0.92608918 1.7715305 0.021055035 -235.36814 0 971200 -235.36814 -235.36814 0.20893545 0.092491223 0.019193199 0.51512193 -235.36814 0 971300 -235.36814 -235.36814 -0.0018567637 -0.013932365 0.0046378456 0.0037242279 -235.36814 0 971400 -235.36814 -235.36814 3.7422781e-06 2.5071458e-05 1.4145527e-05 -2.7990151e-05 -235.36814 0 971500 -235.36814 -235.36814 -3.7303944e-09 -4.7290485e-09 -6.6094764e-09 1.4734158e-10 -235.36814 0 971589 -235.36814 -235.36814 3.5975099e-09 2.6959456e-09 5.3379394e-09 2.7586449e-09 -235.36814 0 Loop time of 18.1421 on 1 procs for 869 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 = -235.35985131 -235.368136714 -235.368136714 Force two-norm initial, final = 1.34064 1.48844e-11 Force max component initial, final = 1.28258 1.16383e-11 Final line search alpha, max atom move = 1 1.16383e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.724 | 15.724 | 15.724 | 0.0 | 86.67 Neigh | 0.9831 | 0.9831 | 0.9831 | 0.0 | 5.42 Comm | 0.37852 | 0.37852 | 0.37852 | 0.0 | 2.09 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.018628 | 0.018628 | 0.018628 | 0.0 | 0.10 Other | | 1.037 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 133 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 : 971589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971589 -235.23264 -235.23264 140.77746 -114.92612 -41.215126 578.47364 -235.23264 0 971600 -235.23882 -235.23882 7.906851 0.54311498 31.436284 -8.2588461 -235.23882 0 971700 -235.24045 -235.24045 -0.78213497 -1.2409832 -0.33683842 -0.76858327 -235.24045 0 971800 -235.24047 -235.24047 -1.0210415 -1.0256204 -1.638002 -0.39950209 -235.24047 0 971900 -235.24047 -235.24047 0.6849602 0.66770167 0.12324817 1.2639308 -235.24047 0 972000 -235.24047 -235.24047 -0.016682386 -0.0080601956 -0.04554604 0.0035590766 -235.24047 0 972100 -235.24047 -235.24047 -0.02023131 -0.027950161 -0.015045261 -0.01769851 -235.24047 0 972179 -235.24047 -235.24047 0.01067859 0.0062102815 0.017635839 0.0081896498 -235.24047 0 Loop time of 12.5113 on 1 procs for 590 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 = -235.232643552 -235.240471399 -235.240471399 Force two-norm initial, final = 1.32191 4.85572e-05 Force max component initial, final = 1.26129 3.84661e-05 Final line search alpha, max atom move = 1 3.84661e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 86.08 Neigh | 0.7315 | 0.7315 | 0.7315 | 0.0 | 5.85 Comm | 0.19401 | 0.19401 | 0.19401 | 0.0 | 1.55 Output | 0.016622 | 0.016622 | 0.016622 | 0.0 | 0.13 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.01 Other | | 0.7982 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 109 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 : 972179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972179 -235.22531 -235.22531 15.952756 0.97101381 -19.393522 66.280777 -235.22531 0 972200 -235.2254 -235.2254 -0.77721349 -1.0983463 -2.1657143 0.93242011 -235.2254 0 972300 -235.22542 -235.22542 -0.057339355 0.43323809 -0.53311368 -0.072142478 -235.22542 0 972400 -235.22542 -235.22542 -0.11982871 -0.37391969 -0.03648919 0.050922751 -235.22542 0 972500 -235.22542 -235.22542 0.043437941 0.26051139 -0.12390331 -0.0062942593 -235.22542 0 972600 -235.22542 -235.22542 0.0037181777 0.029092915 -0.025923497 0.0079851151 -235.22542 0 972700 -235.22542 -235.22542 0.00032492579 0.00096463494 0.00043393423 -0.00042379179 -235.22542 0 972800 -235.22542 -235.22542 -1.9540466e-08 1.9261737e-05 5.2447443e-05 -7.1767802e-05 -235.22542 0 972900 -235.22542 -235.22542 1.2578849e-09 6.8341516e-07 -8.8002035e-07 2.0037884e-07 -235.22542 0 973000 -235.22542 -235.22542 1.5571871e-09 1.8624738e-08 3.3953531e-09 -1.734853e-08 -235.22542 0 973030 -235.22542 -235.22542 1.5965096e-11 1.7567553e-09 -8.147735e-10 -8.9408652e-10 -235.22542 0 Loop time of 17.3301 on 1 procs for 851 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 = -235.225309011 -235.225415838 -235.225415838 Force two-norm initial, final = 0.154251 7.34336e-12 Force max component initial, final = 0.144575 3.83211e-12 Final line search alpha, max atom move = 1 3.83211e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.542 | 15.542 | 15.542 | 0.0 | 89.68 Neigh | 0.3408 | 0.3408 | 0.3408 | 0.0 | 1.97 Comm | 0.47914 | 0.47914 | 0.47914 | 0.0 | 2.76 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0025797 | 0.0025797 | 0.0025797 | 0.0 | 0.01 Other | | 0.9646 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 973030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973030 -235.09907 -235.09907 133.85114 -119.07408 -32.448716 553.07622 -235.09907 0 973100 -235.10585 -235.10585 -8.6480248 2.5988466 -12.430762 -16.112159 -235.10585 0 973200 -235.10602 -235.10602 3.5594683 1.575258 2.3400575 6.7630893 -235.10602 0 973300 -235.10603 -235.10603 -0.088719575 0.27970071 0.24511072 -0.79097015 -235.10603 0 973400 -235.10603 -235.10603 0.031926665 0.032299969 -0.03158046 0.095060484 -235.10603 0 973500 -235.10603 -235.10603 -0.26528795 -0.33633575 -0.788427 0.32889892 -235.10603 0 973600 -235.10603 -235.10603 -0.010135635 -0.060163688 -0.051555612 0.081312396 -235.10603 0 973700 -235.10603 -235.10603 -0.032886203 -0.050164815 -0.038123076 -0.010370719 -235.10603 0 973800 -235.10603 -235.10603 0.026973275 -0.039792333 -0.082309156 0.20302132 -235.10603 0 973900 -235.10603 -235.10603 -9.8069035e-05 0.00031671907 -0.00030241284 -0.00030851334 -235.10603 0 974000 -235.10603 -235.10603 3.0286857e-05 4.3887859e-06 5.1491734e-05 3.4980052e-05 -235.10603 0 974018 -235.10603 -235.10603 -0.00015261237 -5.486853e-05 -0.00026525914 -0.00013770944 -235.10603 0 Loop time of 20.5076 on 1 procs for 988 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 = -235.099071577 -235.106027254 -235.106027254 Force two-norm initial, final = 1.26647 6.64379e-07 Force max component initial, final = 1.20646 5.78816e-07 Final line search alpha, max atom move = 1 5.78816e-07 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 88.15 Neigh | 0.89673 | 0.89673 | 0.89673 | 0.0 | 4.37 Comm | 0.43783 | 0.43783 | 0.43783 | 0.0 | 2.13 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.019116 | 0.019116 | 0.019116 | 0.0 | 0.09 Other | | 1.075 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 118 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 : 974018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974018 -234.99414 -234.99414 120.22975 -115.57349 -23.216519 499.47926 -234.99414 0 974100 -234.99967 -234.99967 17.908798 37.69546 5.668182 10.362752 -234.99967 0 974200 -234.99973 -234.99973 -0.89014355 -1.0580743 -0.83619077 -0.77616562 -234.99973 0 974300 -234.99973 -234.99973 -0.43805521 -0.23673266 -0.38078784 -0.69664512 -234.99973 0 974400 -234.99973 -234.99973 0.043485471 -0.27376256 -0.39303355 0.79725253 -234.99973 0 974500 -234.99973 -234.99973 0.027380403 -0.011766515 0.01942182 0.074485904 -234.99973 0 974600 -234.99973 -234.99973 0.008505739 0.027755999 -0.015608055 0.013369272 -234.99973 0 974700 -234.99973 -234.99973 0.023234435 0.042510059 0.014933637 0.012259609 -234.99973 0 974800 -234.99973 -234.99973 -0.0011218334 -0.0014775062 0.0006071386 -0.0024951325 -234.99973 0 974827 -234.99973 -234.99973 -0.0024594721 -0.0043509718 -0.0058565924 0.0028291479 -234.99973 0 Loop time of 16.9068 on 1 procs for 809 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 = -234.994137384 -234.999728055 -234.999728055 Force two-norm initial, final = 1.1466 1.73871e-05 Force max component initial, final = 1.08998 1.27842e-05 Final line search alpha, max atom move = 1 1.27842e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.761 | 14.761 | 14.761 | 0.0 | 87.31 Neigh | 0.73186 | 0.73186 | 0.73186 | 0.0 | 4.33 Comm | 0.45123 | 0.45123 | 0.45123 | 0.0 | 2.67 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.13 Other | | 0.9394 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 974827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974827 -234.90442 -234.90442 104.25395 -105.17571 -16.131707 434.06926 -234.90442 0 974900 -234.90848 -234.90848 -2.973668 5.6575045 -18.325411 3.7469022 -234.90848 0 975000 -234.90858 -234.90858 -0.16131822 0.017110181 -0.25221164 -0.24885321 -234.90858 0 975100 -234.90858 -234.90858 -0.67360669 -0.43582748 -0.9689547 -0.6160379 -234.90858 0 975200 -234.90858 -234.90858 -0.3231413 -0.032536463 -0.57325964 -0.3636278 -234.90858 0 975300 -234.90858 -234.90858 0.057967632 0.14403862 0.12753009 -0.097665812 -234.90858 0 975400 -234.90858 -234.90858 0.0024630346 0.0033777178 0.0019574169 0.0020539692 -234.90858 0 975500 -234.90858 -234.90858 0.00027143263 0.00044385005 0.00069786827 -0.00032742044 -234.90858 0 975503 -234.90858 -234.90858 -0.00059239435 -0.00087501253 -0.0016342926 0.00073212204 -234.90858 0 Loop time of 14.1659 on 1 procs for 676 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 = -234.904419466 -234.908584346 -234.908584346 Force two-norm initial, final = 0.998205 4.97575e-06 Force max component initial, final = 0.947588 3.56865e-06 Final line search alpha, max atom move = 1 3.56865e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.293 | 12.293 | 12.293 | 0.0 | 86.78 Neigh | 0.76586 | 0.76586 | 0.76586 | 0.0 | 5.41 Comm | 0.25883 | 0.25883 | 0.25883 | 0.0 | 1.83 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.01 Other | | 0.8456 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 94 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 : 975503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975503 -234.83098 -234.83098 85.566337 -90.884101 -10.382412 357.96552 -234.83098 0 975600 -234.83378 -234.83378 -0.84151136 -2.4753526 -2.0188789 1.9696974 -234.83378 0 975700 -234.8338 -234.8338 1.8202326 -0.69581933 2.7350959 3.4214214 -234.8338 0 975800 -234.8338 -234.8338 0.37874175 0.64959015 0.44675049 0.039884616 -234.8338 0 975900 -234.83381 -234.83381 -0.0044206247 -0.0017202095 -0.0071370768 -0.0044045879 -234.83381 0 976000 -234.83381 -234.83381 -1.7877801e-06 -3.3591202e-06 -1.5823139e-06 -4.2190618e-07 -234.83381 0 976100 -234.83381 -234.83381 -1.003704e-06 -1.8582402e-06 -2.2661533e-07 -9.262566e-07 -234.83381 0 976162 -234.83381 -234.83381 -4.5572731e-08 -4.7816021e-08 -4.9797491e-08 -3.9104683e-08 -234.83381 0 Loop time of 14.1036 on 1 procs for 659 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 = -234.830975451 -234.833805011 -234.833805011 Force two-norm initial, final = 0.825138 2.82383e-10 Force max component initial, final = 0.781707 1.08769e-10 Final line search alpha, max atom move = 1 1.08769e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.211 | 12.211 | 12.211 | 0.0 | 86.58 Neigh | 0.872 | 0.872 | 0.872 | 0.0 | 6.18 Comm | 0.31681 | 0.31681 | 0.31681 | 0.0 | 2.25 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 0.02 Other | | 0.7011 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 976162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976162 -234.77441 -234.77441 65.519282 -72.016913 -7.2606915 275.83545 -234.77441 0 976200 -234.77597 -234.77597 -2.4145605 -2.390565 -3.1300843 -1.7230324 -234.77597 0 976300 -234.7761 -234.7761 0.048517277 0.2280429 0.31851207 -0.40100314 -234.7761 0 976400 -234.7761 -234.7761 0.04916258 0.32596055 -0.15307858 -0.025394227 -234.7761 0 976500 -234.7761 -234.7761 -0.13432869 0.16477636 -0.1550413 -0.41272113 -234.7761 0 976600 -234.7761 -234.7761 -0.096796152 -0.083617034 -0.013851275 -0.19292015 -234.7761 0 976700 -234.7761 -234.7761 -0.10576606 -0.094794086 -0.21306685 -0.0094372565 -234.7761 0 976800 -234.7761 -234.7761 0.001787589 -0.029974223 0.027836783 0.0075002069 -234.7761 0 976900 -234.7761 -234.7761 0.0066402787 0.0036528243 0.0032662719 0.01300174 -234.7761 0 976962 -234.7761 -234.7761 -6.105204e-05 -0.0015938614 -0.00050514051 0.0019158458 -234.7761 0 Loop time of 16.8148 on 1 procs for 800 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 = -234.774407106 -234.776101007 -234.776101007 Force two-norm initial, final = 0.636975 6.42916e-06 Force max component initial, final = 0.602521 4.18475e-06 Final line search alpha, max atom move = 1 4.18475e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 88.70 Neigh | 0.67931 | 0.67931 | 0.67931 | 0.0 | 4.04 Comm | 0.42965 | 0.42965 | 0.42965 | 0.0 | 2.56 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0025191 | 0.0025191 | 0.0025191 | 0.0 | 0.01 Other | | 0.7879 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976962 -234.73499 -234.73499 45.809485 -51.722455 -3.9037274 193.05464 -234.73499 0 977000 -234.73577 -234.73577 4.337036 9.1617762 0.090715814 3.7586159 -234.73577 0 977100 -234.73583 -234.73583 -0.24065046 -0.2968445 -0.94213035 0.51702346 -234.73583 0 977200 -234.73583 -234.73583 0.00023901006 -0.021297552 0.0062227114 0.015791871 -234.73583 0 977300 -234.73583 -234.73583 0.074084853 0.10249583 0.11945005 0.00030868303 -234.73583 0 977400 -234.73583 -234.73583 0.00089569016 3.8190048e-05 0.0017149664 0.00093391407 -234.73583 0 977500 -234.73583 -234.73583 9.1290247e-06 0.00027089541 8.9130586e-05 -0.00033263892 -234.73583 0 977600 -234.73583 -234.73583 6.2897743e-05 -0.00013973279 4.2623067e-05 0.00028580295 -234.73583 0 977700 -234.73583 -234.73583 -4.9237718e-08 -8.6709932e-08 -4.5045901e-08 -1.5957319e-08 -234.73583 0 977800 -234.73583 -234.73583 -1.9930496e-09 -1.7489432e-09 -1.7190527e-09 -2.5111528e-09 -234.73583 0 977865 -234.73583 -234.73583 -4.4229938e-10 1.0921332e-09 2.1580443e-09 -4.5770756e-09 -234.73583 0 Loop time of 18.5411 on 1 procs for 903 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 = -234.734993272 -234.735828347 -234.735828347 Force two-norm initial, final = 0.446494 1.16424e-11 Force max component initial, final = 0.42179 9.9999e-12 Final line search alpha, max atom move = 1 9.9999e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.509 | 16.509 | 16.509 | 0.0 | 89.04 Neigh | 0.55248 | 0.55248 | 0.55248 | 0.0 | 2.98 Comm | 0.36607 | 0.36607 | 0.36607 | 0.0 | 1.97 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.051367 | 0.051367 | 0.051367 | 0.0 | 0.28 Other | | 1.062 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 977865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977865 -234.71288 -234.71288 25.725451 -29.166239 -1.751237 108.09383 -234.71288 0 977900 -234.71314 -234.71314 -0.73162432 1.3235652 -2.1716905 -1.3467477 -234.71314 0 978000 -234.71316 -234.71316 -1.2794883 -0.49226486 1.4092152 -4.7554151 -234.71316 0 978100 -234.71316 -234.71316 0.18566121 0.69674621 -0.41099069 0.27122812 -234.71316 0 978200 -234.71316 -234.71316 0.017065128 -0.12203275 0.054362365 0.11886577 -234.71316 0 978300 -234.71316 -234.71316 0.00074581356 0.00080462906 0.0046990654 -0.0032662538 -234.71316 0 978323 -234.71316 -234.71316 -0.0014316978 -0.0011322294 -0.001626458 -0.0015364059 -234.71316 0 Loop time of 9.36984 on 1 procs for 458 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 = -234.712882596 -234.71315603 -234.71315603 Force two-norm initial, final = 0.250303 9.61397e-06 Force max component initial, final = 0.236202 3.55431e-06 Final line search alpha, max atom move = 1 3.55431e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4511 | 8.4511 | 8.4511 | 0.0 | 90.20 Neigh | 0.19883 | 0.19883 | 0.19883 | 0.0 | 2.12 Comm | 0.20749 | 0.20749 | 0.20749 | 0.0 | 2.21 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.01 Other | | 0.5108 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 978323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978323 -234.70813 -234.70813 6.0183867 -5.954153 -0.26318629 24.272499 -234.70813 0 978400 -234.70815 -234.70815 0.58266107 1.7610398 -0.77754739 0.76449082 -234.70815 0 978500 -234.70815 -234.70815 -0.0013698019 0.098453413 -0.31329946 0.21073665 -234.70815 0 978600 -234.70815 -234.70815 -0.0047533561 0.0074698334 -0.020364639 -0.0013652632 -234.70815 0 978700 -234.70815 -234.70815 0.00015697364 0.00043546808 0.00026910043 -0.00023364758 -234.70815 0 978800 -234.70815 -234.70815 4.0545851e-05 1.0327886e-05 6.7902847e-05 4.340682e-05 -234.70815 0 978900 -234.70815 -234.70815 2.6104583e-08 -3.3548612e-09 4.2595688e-08 3.9072921e-08 -234.70815 0 978948 -234.70815 -234.70815 -1.1984978e-08 -2.8911457e-09 -1.438504e-08 -1.8678748e-08 -234.70815 0 Loop time of 12.5307 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 = -234.708125286 -234.708150938 -234.708150938 Force two-norm initial, final = 0.0569214 5.44144e-11 Force max component initial, final = 0.0530438 4.08195e-11 Final line search alpha, max atom move = 1 4.08195e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.485 | 11.485 | 11.485 | 0.0 | 91.65 Neigh | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.91 Comm | 0.19731 | 0.19731 | 0.19731 | 0.0 | 1.57 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.018088 | 0.018088 | 0.018088 | 0.0 | 0.14 Other | | 0.7162 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978948 -234.72073 -234.72073 -14.556326 15.439387 1.0481806 -60.156545 -234.72073 0 979000 -234.72082 -234.72082 -5.063526 -10.760538 6.522202 -10.952242 -234.72082 0 979100 -234.72082 -234.72082 -0.2760059 -0.94107578 -0.29333487 0.40639293 -234.72082 0 979200 -234.72082 -234.72082 -0.19452883 -0.66857717 -0.054573561 0.13956424 -234.72082 0 979300 -234.72082 -234.72082 -0.27271698 0.45175842 -0.44326024 -0.82664913 -234.72082 0 979400 -234.72082 -234.72082 0.087145951 0.11815395 0.096666961 0.04661694 -234.72082 0 979500 -234.72082 -234.72082 0.027795423 0.045593277 0.082660062 -0.04486707 -234.72082 0 979600 -234.72082 -234.72082 0.040151285 0.0037033007 0.037061329 0.079689225 -234.72082 0 979700 -234.72082 -234.72082 0.0027583493 0.00060226419 -0.0027182295 0.010391013 -234.72082 0 979800 -234.72082 -234.72082 5.3144002e-05 5.4156879e-05 -4.8478443e-05 0.00015375357 -234.72082 0 979900 -234.72082 -234.72082 3.845787e-08 3.2898734e-07 -4.0611283e-07 1.9249909e-07 -234.72082 0 979968 -234.72082 -234.72082 1.3622439e-09 9.1238793e-10 7.6709763e-10 2.4072462e-09 -234.72082 0 Loop time of 20.4337 on 1 procs for 1020 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 = -234.720726528 -234.720819937 -234.720819937 Force two-norm initial, final = 0.139103 1.61193e-11 Force max component initial, final = 0.131466 5.2608e-12 Final line search alpha, max atom move = 1 5.2608e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.717 | 18.717 | 18.717 | 0.0 | 91.60 Neigh | 0.16408 | 0.16408 | 0.16408 | 0.0 | 0.80 Comm | 0.39769 | 0.39769 | 0.39769 | 0.0 | 1.95 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.019146 | 0.019146 | 0.019146 | 0.0 | 0.09 Other | | 1.135 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 979968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979968 -234.75066 -234.75066 -33.600994 37.171133 2.9973293 -140.97144 -234.75066 0 980000 -234.7511 -234.7511 9.2183614 15.472376 -5.5535842 17.736292 -234.7511 0 980100 -234.75113 -234.75113 -0.21749822 -0.88787777 0.13602202 0.099361075 -234.75113 0 980200 -234.75113 -234.75113 -0.18190705 -0.1501612 -0.062894049 -0.3326659 -234.75113 0 980300 -234.75113 -234.75113 -0.0067353979 -0.014531144 0.011462124 -0.017137174 -234.75113 0 980400 -234.75113 -234.75113 0.0020914758 0.010020954 -0.0069925308 0.0032460046 -234.75113 0 980500 -234.75113 -234.75113 1.0273744e-05 3.1798826e-05 -6.3235983e-05 6.2258389e-05 -234.75113 0 980567 -234.75113 -234.75113 -1.2043722e-06 2.8636914e-06 3.8143245e-06 -1.0291133e-05 -234.75113 0 Loop time of 12.4171 on 1 procs for 599 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 = -234.750662529 -234.751131892 -234.751131892 Force two-norm initial, final = 0.325808 3.94714e-08 Force max component initial, final = 0.308062 2.24893e-08 Final line search alpha, max atom move = 1 2.24893e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 88.53 Neigh | 0.45067 | 0.45067 | 0.45067 | 0.0 | 3.63 Comm | 0.29767 | 0.29767 | 0.29767 | 0.0 | 2.40 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.01 Other | | 0.6735 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 980567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980567 -234.79785 -234.79785 -51.775069 57.687817 5.8494566 -218.86248 -234.79785 0 980600 -234.79889 -234.79889 8.1942778 10.219293 -2.3894301 16.752971 -234.79889 0 980700 -234.79897 -234.79897 -9.2659844 -3.8893422 -8.5842066 -15.324404 -234.79897 0 980800 -234.79898 -234.79898 -0.52336612 -1.0568628 -0.077845173 -0.43539043 -234.79898 0 980900 -234.79899 -234.79899 0.45959396 0.9691007 0.34077754 0.068903649 -234.79899 0 981000 -234.79899 -234.79899 0.13686822 0.14849209 0.32014666 -0.058034079 -234.79899 0 981100 -234.79899 -234.79899 0.080804539 0.18421732 0.17774303 -0.11954673 -234.79899 0 981200 -234.79899 -234.79899 0.016665072 0.059296044 -0.010811544 0.0015107155 -234.79899 0 981300 -234.79899 -234.79899 -0.078465585 -0.073511372 -0.11588969 -0.045995693 -234.79899 0 981400 -234.79899 -234.79899 0.0033529484 0.0042563516 0.0025478595 0.003254634 -234.79899 0 981500 -234.79899 -234.79899 -0.0001297065 -0.00019212223 -0.0001431569 -5.3840367e-05 -234.79899 0 981600 -234.79899 -234.79899 2.7955432e-06 2.8003056e-06 3.335284e-06 2.2510401e-06 -234.79899 0 981618 -234.79899 -234.79899 -1.3771982e-07 -9.1833845e-08 1.3698823e-07 -4.5831386e-07 -234.79899 0 Loop time of 21.9959 on 1 procs for 1051 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 = -234.79785284 -234.798985991 -234.798985991 Force two-norm initial, final = 0.505763 4.77085e-09 Force max component initial, final = 0.478221 1.00145e-09 Final line search alpha, max atom move = 1 1.00145e-09 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 87.64 Neigh | 0.98977 | 0.98977 | 0.98977 | 0.0 | 4.50 Comm | 0.57124 | 0.57124 | 0.57124 | 0.0 | 2.60 Output | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.00 Modify | 0.019237 | 0.019237 | 0.019237 | 0.0 | 0.09 Other | | 1.138 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 143 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 : 981618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981618 -234.86208 -234.86208 -70.178092 75.536658 8.0407333 -294.11167 -234.86208 0 981700 -234.86413 -234.86413 -2.7853291 4.3560119 -9.2733466 -3.4386526 -234.86413 0 981800 -234.86414 -234.86414 -0.1195346 -0.29591493 -0.3368272 0.27413831 -234.86414 0 981900 -234.86415 -234.86415 -0.0089179036 0.17691684 0.15885728 -0.36252784 -234.86415 0 982000 -234.86415 -234.86415 -0.041497669 -0.12387259 0.243823 -0.24444342 -234.86415 0 982100 -234.86415 -234.86415 -0.005934161 0.030286929 0.0098458847 -0.057935297 -234.86415 0 982200 -234.86415 -234.86415 -0.0070968762 -0.073132304 0.034151034 0.017690642 -234.86415 0 982300 -234.86415 -234.86415 -0.00097204652 0.0026881722 -0.0058428917 0.00023857996 -234.86415 0 982332 -234.86415 -234.86415 -0.017879644 -0.023253377 -0.025784813 -0.0046007401 -234.86415 0 Loop time of 14.9252 on 1 procs for 714 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 = -234.862078746 -234.864145692 -234.864145692 Force two-norm initial, final = 0.678472 7.69324e-05 Force max component initial, final = 0.642527 5.63197e-05 Final line search alpha, max atom move = 1 5.63197e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 87.53 Neigh | 0.64718 | 0.64718 | 0.64718 | 0.0 | 4.34 Comm | 0.38383 | 0.38383 | 0.38383 | 0.0 | 2.57 Output | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.11 Modify | 0.018412 | 0.018412 | 0.018412 | 0.0 | 0.12 Other | | 0.7949 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982332 -234.94291 -234.94291 -86.683731 90.957215 12.403161 -363.41157 -234.94291 0 982400 -234.94595 -234.94595 -12.256929 -18.301741 -16.160646 -2.308399 -234.94595 0 982500 -234.94612 -234.94612 -1.1616972 2.3911208 -0.82084124 -5.0553713 -234.94612 0 982600 -234.94612 -234.94612 -0.28480763 -0.89051748 -0.30060992 0.3367045 -234.94612 0 982700 -234.94612 -234.94612 -0.71253688 -1.3463406 -0.8209767 0.029706658 -234.94612 0 982800 -234.94612 -234.94612 -0.033384185 -0.071967752 -0.019571153 -0.0086136515 -234.94612 0 982900 -234.94612 -234.94612 -0.015375218 -0.011156856 -0.034246983 -0.0007218133 -234.94612 0 983000 -234.94612 -234.94612 -0.0042741904 -0.0081238899 0.018012909 -0.022711591 -234.94612 0 983100 -234.94612 -234.94612 -0.00092931921 0.0036797382 0.0010153215 -0.0074830173 -234.94612 0 983200 -234.94612 -234.94612 -1.2800063e-06 -8.4429629e-06 -8.4507443e-06 1.3053688e-05 -234.94612 0 983300 -234.94612 -234.94612 3.512211e-07 4.4407267e-07 2.4327736e-07 3.6631326e-07 -234.94612 0 983400 -234.94612 -234.94612 1.9136165e-08 2.3665625e-08 6.9249904e-09 2.6817878e-08 -234.94612 0 983424 -234.94612 -234.94612 4.847148e-09 4.5695899e-09 6.6547564e-09 3.3170978e-09 -234.94612 0 Loop time of 22.6888 on 1 procs for 1092 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 = -234.942911764 -234.946121364 -234.946121364 Force two-norm initial, final = 0.837223 2.01237e-11 Force max component initial, final = 0.79373 1.45313e-11 Final line search alpha, max atom move = 1 1.45313e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.009 | 20.009 | 20.009 | 0.0 | 88.19 Neigh | 0.86642 | 0.86642 | 0.86642 | 0.0 | 3.82 Comm | 0.48298 | 0.48298 | 0.48298 | 0.0 | 2.13 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.00 Modify | 0.019141 | 0.019141 | 0.019141 | 0.0 | 0.08 Other | | 1.31 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 130 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 : 983424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983424 -235.03952 -235.03952 -102.44333 101.56425 17.265676 -426.15992 -235.03952 0 983500 -235.04394 -235.04394 -1.6782575 -1.3594716 -2.0262708 -1.6490302 -235.04394 0 983600 -235.04401 -235.04401 -0.06697747 -0.28114979 -0.037372148 0.11758953 -235.04401 0 983700 -235.04401 -235.04401 0.011165459 0.0033321188 -0.072650966 0.10281522 -235.04401 0 983800 -235.04401 -235.04401 -0.06186697 -0.20274781 0.07464944 -0.057502535 -235.04401 0 983900 -235.04401 -235.04401 -0.027558362 -0.0028445961 -0.069132651 -0.010697841 -235.04401 0 984000 -235.04401 -235.04401 -0.0002665121 6.7967292e-05 2.0440052e-05 -0.00088794365 -235.04401 0 984100 -235.04401 -235.04401 0.000274529 -0.00063100284 0.00065275259 0.00080183725 -235.04401 0 984196 -235.04401 -235.04401 1.547536e-08 -2.4323997e-07 7.6176989e-07 -4.7210384e-07 -235.04401 0 Loop time of 16.2191 on 1 procs for 772 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.039516705 -235.044013957 -235.044013957 Force two-norm initial, final = 0.979362 6.99017e-09 Force max component initial, final = 0.930502 1.66283e-09 Final line search alpha, max atom move = 0.5 8.31416e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.339 | 14.339 | 14.339 | 0.0 | 88.41 Neigh | 0.59793 | 0.59793 | 0.59793 | 0.0 | 3.69 Comm | 0.38576 | 0.38576 | 0.38576 | 0.0 | 2.38 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.018657 | 0.018657 | 0.018657 | 0.0 | 0.12 Other | | 0.8774 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 984196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984196 -235.15047 -235.15047 -115.57572 107.17737 24.011183 -477.91571 -235.15047 0 984200 -235.15385 -235.15385 189.07898 159.87218 466.54486 -59.180096 -235.15385 0 984300 -235.15621 -235.15621 0.33645314 2.4928845 1.3621425 -2.8456676 -235.15621 0 984400 -235.15625 -235.15625 -1.4981335 -0.72513297 -4.0433827 0.2741151 -235.15625 0 984500 -235.15625 -235.15625 -0.49873169 -0.56245871 0.26602412 -1.1997605 -235.15625 0 984600 -235.15626 -235.15626 -0.73908319 0.16658976 -0.71418931 -1.66965 -235.15626 0 984700 -235.15626 -235.15626 -0.066343819 -0.2247216 -0.015306038 0.04099618 -235.15626 0 984800 -235.15626 -235.15626 -0.045218188 0.019844643 -0.13923313 -0.016266076 -235.15626 0 984900 -235.15626 -235.15626 0.083878866 0.067550785 0.18654825 -0.0024624414 -235.15626 0 985000 -235.15626 -235.15626 -1.4613923e-05 5.8291574e-06 -0.00028777281 0.00023810188 -235.15626 0 985100 -235.15626 -235.15626 -1.9087129e-06 4.1043647e-06 -8.5079067e-07 -8.9797127e-06 -235.15626 0 985200 -235.15626 -235.15626 -7.8209098e-08 -2.2692126e-07 1.5932955e-07 -1.6703558e-07 -235.15626 0 985300 -235.15626 -235.15626 2.3668761e-09 9.25736e-10 -6.4487332e-09 1.2623626e-08 -235.15626 0 985327 -235.15626 -235.15626 3.4443972e-09 2.9676395e-09 4.059496e-09 3.3060563e-09 -235.15626 0 Loop time of 23.81 on 1 procs for 1131 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 = -235.150468416 -235.156256249 -235.156256249 Force two-norm initial, final = 1.09562 1.83142e-11 Force max component initial, final = 1.04315 8.85791e-12 Final line search alpha, max atom move = 1 8.85791e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.861 | 20.861 | 20.861 | 0.0 | 87.61 Neigh | 1.2117 | 1.2117 | 1.2117 | 0.0 | 5.09 Comm | 0.53664 | 0.53664 | 0.53664 | 0.0 | 2.25 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.00 Modify | 0.019352 | 0.019352 | 0.019352 | 0.0 | 0.08 Other | | 1.181 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 162 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 : 985327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985327 -235.27343 -235.27343 -125.18145 106.39365 33.435425 -515.37344 -235.27343 0 985400 -235.28019 -235.28019 -2.2615276 2.0062353 0.033521151 -8.8243391 -235.28019 0 985500 -235.28035 -235.28035 -0.29308418 -0.50864696 -0.2415199 -0.12908567 -235.28035 0 985600 -235.28035 -235.28035 0.38654829 0.64211981 0.28831602 0.22920905 -235.28035 0 985700 -235.28035 -235.28035 0.35699891 0.24552145 0.43850198 0.3869733 -235.28035 0 985800 -235.28035 -235.28035 0.00022751777 3.4561509e-05 0.0004845075 0.0001634843 -235.28035 0 985900 -235.28035 -235.28035 0.00016271083 -0.00024192825 0.00089796064 -0.00016789991 -235.28035 0 986000 -235.28035 -235.28035 1.5070171e-06 3.1249954e-06 5.5269234e-07 8.4336372e-07 -235.28035 0 986100 -235.28035 -235.28035 5.9686259e-08 1.0840656e-07 1.4428546e-08 5.6223672e-08 -235.28035 0 986200 -235.28035 -235.28035 -9.52044e-09 -1.0914065e-08 -1.8837145e-08 1.18989e-09 -235.28035 0 986300 -235.28035 -235.28035 -6.5620572e-10 -7.7148237e-10 -6.8481918e-10 -5.1231561e-10 -235.28035 0 986304 -235.28035 -235.28035 -8.6283805e-10 2.3630173e-10 -1.7022001e-09 -1.1226157e-09 -235.28035 0 Loop time of 20.6687 on 1 procs for 977 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 = -235.273427141 -235.280351505 -235.280351505 Force two-norm initial, final = 1.17855 4.69958e-12 Force max component initial, final = 1.12448 3.71271e-12 Final line search alpha, max atom move = 1 3.71271e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.814 | 17.814 | 17.814 | 0.0 | 86.19 Neigh | 1.0695 | 1.0695 | 1.0695 | 0.0 | 5.17 Comm | 0.38169 | 0.38169 | 0.38169 | 0.0 | 1.85 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0033076 | 0.0033076 | 0.0033076 | 0.0 | 0.02 Other | | 1.4 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 139 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986304 -235.40482 -235.40482 -131.12107 97.511673 45.702253 -536.57713 -235.40482 0 986400 -235.41244 -235.41244 -19.06888 -63.858555 -12.360864 19.012778 -235.41244 0 986500 -235.41253 -235.41253 -0.2377433 -0.048834346 -0.2525567 -0.41183885 -235.41253 0 986600 -235.41253 -235.41253 -0.54231669 -0.32255406 -0.36981 -0.93458602 -235.41253 0 986700 -235.41253 -235.41253 0.11516645 0.22998735 0.035229291 0.080282697 -235.41253 0 986800 -235.41253 -235.41253 -0.15903044 0.125769 -0.3682275 -0.23463281 -235.41253 0 986900 -235.41253 -235.41253 -0.0049857594 -0.022309585 -0.0084781956 0.015830503 -235.41253 0 987000 -235.41253 -235.41253 -0.0037474583 0.0050102768 0.021568538 -0.03782119 -235.41253 0 987100 -235.41253 -235.41253 -0.0002342244 -0.00060225049 0.0028331297 -0.0029335524 -235.41253 0 987200 -235.41253 -235.41253 -4.6442084e-07 -1.0273835e-07 -1.6756748e-06 3.8515068e-07 -235.41253 0 987300 -235.41253 -235.41253 -1.7518421e-07 -1.5529565e-07 -1.550259e-07 -2.1523109e-07 -235.41253 0 987400 -235.41253 -235.41253 2.3183379e-09 4.3533977e-09 6.8356978e-09 -4.2340819e-09 -235.41253 0 987445 -235.41253 -235.41253 3.1467551e-09 5.4226348e-09 3.1277231e-09 8.8990752e-10 -235.41253 0 Loop time of 23.8653 on 1 procs for 1141 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 = -235.404816792 -235.412532745 -235.412532745 Force two-norm initial, final = 1.2236 2.11786e-11 Force max component initial, final = 1.17027 1.18194e-11 Final line search alpha, max atom move = 1 1.18194e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.194 | 21.194 | 21.194 | 0.0 | 88.81 Neigh | 0.84314 | 0.84314 | 0.84314 | 0.0 | 3.53 Comm | 0.56627 | 0.56627 | 0.56627 | 0.0 | 2.37 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.00 Modify | 0.036054 | 0.036054 | 0.036054 | 0.0 | 0.15 Other | | 1.225 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 124 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 : 987445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987445 -235.53958 -235.53958 -131.90924 78.982786 61.434752 -536.14527 -235.53958 0 987500 -235.54724 -235.54724 3.1992574 -1.1757147 -1.904821 12.678308 -235.54724 0 987600 -235.54749 -235.54749 3.5782987 5.1875224 -0.19814048 5.7455144 -235.54749 0 987700 -235.5475 -235.5475 -0.11598864 -1.0143042 1.1608762 -0.49453786 -235.5475 0 987800 -235.5475 -235.5475 -0.097227778 -0.24557586 0.38392357 -0.43003104 -235.5475 0 987900 -235.5475 -235.5475 -0.004896389 0.055268942 0.24432649 -0.3142846 -235.5475 0 988000 -235.5475 -235.5475 -0.13581829 -0.15993578 -0.2256845 -0.021834582 -235.5475 0 988100 -235.5475 -235.5475 -0.0058055919 0.0073512006 0.054626714 -0.07939469 -235.5475 0 988200 -235.5475 -235.5475 -0.015639412 -0.011689243 -0.027246145 -0.0079828474 -235.5475 0 988300 -235.5475 -235.5475 -0.012215023 -0.020473265 -0.00049454415 -0.015677259 -235.5475 0 988333 -235.5475 -235.5475 0.014032223 0.010949252 0.011167189 0.019980228 -235.5475 0 Loop time of 19.0939 on 1 procs for 888 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 = -235.539578876 -235.547504464 -235.547504464 Force two-norm initial, final = 1.21986 8.41977e-05 Force max component initial, final = 1.16884 4.35666e-05 Final line search alpha, max atom move = 1 4.35666e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.366 | 16.366 | 16.366 | 0.0 | 85.71 Neigh | 1.1479 | 1.1479 | 1.1479 | 0.0 | 6.01 Comm | 0.57927 | 0.57927 | 0.57927 | 0.0 | 3.03 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.018971 | 0.018971 | 0.018971 | 0.0 | 0.10 Other | | 0.9815 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 166 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 : 988333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988333 -235.67104 -235.67104 -126.48109 49.623308 80.432057 -509.49862 -235.67104 0 988400 -235.67778 -235.67778 24.48495 5.4296151 1.8868035 66.138431 -235.67778 0 988500 -235.6783 -235.6783 -15.563871 -23.028492 -9.4831307 -14.179989 -235.6783 0 988600 -235.6784 -235.6784 -2.7627296 -0.0061412646 -2.9441209 -5.3379266 -235.6784 0 988700 -235.67841 -235.67841 -3.4992469 -2.8953463 -3.9147721 -3.6876223 -235.67841 0 988800 -235.67841 -235.67841 0.047857649 -0.16099704 -0.095139687 0.39970967 -235.67841 0 988900 -235.67841 -235.67841 -0.041546279 -0.021458649 -0.17026567 0.067085481 -235.67841 0 989000 -235.67841 -235.67841 -0.027358367 0.10682024 -0.05436143 -0.13453392 -235.67841 0 989100 -235.67841 -235.67841 -0.0042896056 -0.12116127 0.048793431 0.059499022 -235.67841 0 989200 -235.67841 -235.67841 0.13953561 0.19927618 0.022773518 0.19655713 -235.67841 0 989300 -235.67841 -235.67841 -0.0084399563 0.091976295 -0.074424715 -0.042871449 -235.67841 0 989400 -235.67841 -235.67841 -0.00037218544 0.0024098024 -0.00287166 -0.00065469872 -235.67841 0 989500 -235.67841 -235.67841 -2.2879475e-05 -0.00077509634 0.00057432435 0.00013213357 -235.67841 0 989582 -235.67841 -235.67841 -5.5469478e-06 -8.8566264e-06 -7.9086216e-06 1.2440462e-07 -235.67841 0 Loop time of 27.7229 on 1 procs for 1249 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 = -235.671038956 -235.678408342 -235.678408342 Force two-norm initial, final = 1.1594 2.74847e-08 Force max component initial, final = 1.11031 1.92901e-08 Final line search alpha, max atom move = 1 1.92901e-08 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.852 | 22.852 | 22.852 | 0.0 | 82.43 Neigh | 2.6338 | 2.6338 | 2.6338 | 0.0 | 9.50 Comm | 0.74642 | 0.74642 | 0.74642 | 0.0 | 2.69 Output | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.00 Modify | 0.003536 | 0.003536 | 0.003536 | 0.0 | 0.01 Other | | 1.487 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 364 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989582 -235.79113 -235.79113 -115.1904 9.446145 101.60361 -456.62094 -235.79113 0 989600 -235.7962 -235.7962 -36.215328 -14.757615 -67.112478 -26.775891 -235.7962 0 989700 -235.79707 -235.79707 11.848622 5.3308129 4.9305578 25.284496 -235.79707 0 989800 -235.79716 -235.79716 0.0051336363 -1.4067476 0.8946397 0.52750883 -235.79716 0 989900 -235.79716 -235.79716 -0.10705156 0.11456368 -0.38517715 -0.050541216 -235.79716 0 990000 -235.79716 -235.79716 0.03673649 -0.20576297 0.2469431 0.069029342 -235.79716 0 990100 -235.79716 -235.79716 0.027317675 0.074166875 -0.0058700313 0.013656181 -235.79716 0 990200 -235.79716 -235.79716 0.0013475815 0.0014419266 -0.00076236271 0.0033631806 -235.79716 0 990300 -235.79716 -235.79716 1.981235e-08 3.0629135e-06 3.9717627e-06 -6.9752392e-06 -235.79716 0 990384 -235.79716 -235.79716 1.2681972e-09 -1.7818133e-09 1.0168912e-09 4.5695138e-09 -235.79716 0 Loop time of 17.4437 on 1 procs for 802 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 = -235.791131601 -235.797158909 -235.797158909 Force two-norm initial, final = 1.04662 2.88186e-11 Force max component initial, final = 0.99471 9.95635e-12 Final line search alpha, max atom move = 1 9.95635e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.873 | 14.873 | 14.873 | 0.0 | 85.26 Neigh | 1.2553 | 1.2553 | 1.2553 | 0.0 | 7.20 Comm | 0.50325 | 0.50325 | 0.50325 | 0.0 | 2.89 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.018864 | 0.018864 | 0.018864 | 0.0 | 0.11 Other | | 0.7925 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990384 -235.89136 -235.89136 -95.083461 -37.423121 126.0186 -373.84586 -235.89136 0 990400 -235.89487 -235.89487 0.99209674 27.191627 13.426252 -37.641589 -235.89487 0 990500 -235.89541 -235.89541 -13.34824 -22.539316 -21.32992 3.8245163 -235.89541 0 990600 -235.89549 -235.89549 1.092546 -1.9881067 6.6752252 -1.4094806 -235.89549 0 990700 -235.8955 -235.8955 0.35219105 -0.25979753 1.2732742 0.043096445 -235.8955 0 990800 -235.8955 -235.8955 -0.68160919 -0.42632317 -0.90738995 -0.71111445 -235.8955 0 990900 -235.8955 -235.8955 -0.10136905 -0.16368431 -0.2358031 0.095380254 -235.8955 0 991000 -235.8955 -235.8955 0.00081221789 -0.0037461668 0.010167176 -0.0039843551 -235.8955 0 991100 -235.8955 -235.8955 0.00032208971 0.00051862013 0.00015333951 0.00029430949 -235.8955 0 991200 -235.8955 -235.8955 -3.32384e-08 -1.2782602e-05 -1.5476684e-05 2.8159571e-05 -235.8955 0 991300 -235.8955 -235.8955 -1.5135591e-07 -1.8872948e-07 -1.7706798e-07 -8.8270273e-08 -235.8955 0 991381 -235.8955 -235.8955 -7.9391541e-09 -5.3828878e-09 -1.2999693e-08 -5.4348815e-09 -235.8955 0 Loop time of 21.245 on 1 procs for 997 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 = -235.891357709 -235.895498203 -235.895498203 Force two-norm initial, final = 0.885281 3.35896e-11 Force max component initial, final = 0.814135 2.82978e-11 Final line search alpha, max atom move = 1 2.82978e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.196 | 18.196 | 18.196 | 0.0 | 85.65 Neigh | 1.38 | 1.38 | 1.38 | 0.0 | 6.50 Comm | 0.46366 | 0.46366 | 0.46366 | 0.0 | 2.18 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 0.01 Other | | 1.202 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 190 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 : 991381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991381 -235.96444 -235.96444 -69.186019 -87.915868 149.247 -268.88919 -235.96444 0 991400 -235.96631 -235.96631 -4.3282233 -8.9440971 -6.5850077 2.5444348 -235.96631 0 991500 -235.96662 -235.96662 -5.5317985 -10.237302 -11.418667 5.0605726 -235.96662 0 991600 -235.96665 -235.96665 -0.91828575 -1.9450633 -0.14838728 -0.66140664 -235.96665 0 991700 -235.96666 -235.96666 -0.92077601 -1.62951 -1.0019396 -0.13087841 -235.96666 0 991800 -235.96666 -235.96666 -0.15309881 -0.11464843 0.073442943 -0.41809095 -235.96666 0 991900 -235.96666 -235.96666 0.0067084148 -0.084935117 0.12219755 -0.017137193 -235.96666 0 992000 -235.96666 -235.96666 0.031607856 0.0062631749 0.070545368 0.018015024 -235.96666 0 992100 -235.96666 -235.96666 0.053438283 0.067846561 0.070889016 0.021579272 -235.96666 0 992200 -235.96666 -235.96666 0.035214641 0.067327203 0.063394582 -0.025077862 -235.96666 0 992300 -235.96666 -235.96666 0.018098059 0.032265706 0.026897963 -0.0048694923 -235.96666 0 992307 -235.96666 -235.96666 -0.011751693 -0.0065144004 -0.019574538 -0.0091661397 -235.96666 0 Loop time of 18.9041 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.964440475 -235.966659739 -235.966659739 Force two-norm initial, final = 0.711107 6.19379e-05 Force max component initial, final = 0.585422 4.25996e-05 Final line search alpha, max atom move = 1 4.25996e-05 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.485 | 16.485 | 16.485 | 0.0 | 87.20 Neigh | 0.97737 | 0.97737 | 0.97737 | 0.0 | 5.17 Comm | 0.46327 | 0.46327 | 0.46327 | 0.0 | 2.45 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.018612 | 0.018612 | 0.018612 | 0.0 | 0.10 Other | | 0.9598 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 134 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 : 992307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992307 -236.00631 -236.00631 -39.88782 -135.58778 168.553 -152.62867 -236.00631 0 992400 -236.00709 -236.00709 -10.292551 -16.611039 -10.681041 -3.5855728 -236.00709 0 992500 -236.00712 -236.00712 0.19986657 -1.9788204 1.873363 0.70505706 -236.00712 0 992600 -236.00712 -236.00712 -0.78256004 -0.67827288 -0.79705013 -0.87235712 -236.00712 0 992700 -236.00712 -236.00712 0.14207584 -0.1910357 0.28472892 0.33253432 -236.00712 0 992800 -236.00712 -236.00712 0.15368143 0.19336164 0.036664489 0.23101815 -236.00712 0 992900 -236.00712 -236.00712 0.043479432 0.13496622 0.098121801 -0.10264972 -236.00712 0 993000 -236.00712 -236.00712 0.048479698 0.048338835 0.068629791 0.028470468 -236.00712 0 993100 -236.00712 -236.00712 0.04633033 0.045082626 0.017746279 0.076162083 -236.00712 0 993200 -236.00712 -236.00712 -0.0031875727 -0.0029704937 0.0030259478 -0.0096181721 -236.00712 0 993300 -236.00712 -236.00712 0.0047943051 0.0086884533 0.006858824 -0.001164362 -236.00712 0 993328 -236.00712 -236.00712 -0.024449126 -0.025759094 -0.034608752 -0.012979531 -236.00712 0 Loop time of 21.344 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.006314675 -236.007124095 -236.007124095 Force two-norm initial, final = 0.582333 0.000108563 Force max component initial, final = 0.366908 7.53069e-05 Final line search alpha, max atom move = 1 7.53069e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 86.41 Neigh | 1.3115 | 1.3115 | 1.3115 | 0.0 | 6.14 Comm | 0.44583 | 0.44583 | 0.44583 | 0.0 | 2.09 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.00 Modify | 0.019225 | 0.019225 | 0.019225 | 0.0 | 0.09 Other | | 1.123 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993328 -236.01743 -236.01743 -10.828789 -173.49945 181.12221 -40.109126 -236.01743 0 993400 -236.01762 -236.01762 -0.13992022 -0.2349255 -0.42702574 0.24219058 -236.01762 0 993500 -236.01762 -236.01762 0.24814937 -0.76456463 0.93525584 0.57375689 -236.01762 0 993600 -236.01762 -236.01762 0.053733081 0.13646887 0.047343384 -0.022613012 -236.01762 0 993700 -236.01762 -236.01762 0.010944576 -0.013679046 -0.0074830358 0.053995811 -236.01762 0 993800 -236.01762 -236.01762 0.019053847 0.020038484 0.016692484 0.020430572 -236.01762 0 993861 -236.01762 -236.01762 0.0071178329 0.00067654561 0.0024222617 0.018254691 -236.01762 0 Loop time of 10.5166 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.017425783 -236.017620662 -236.017620662 Force two-norm initial, final = 0.553501 4.2383e-05 Force max component initial, final = 0.394231 3.97341e-05 Final line search alpha, max atom move = 1 3.97341e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4801 | 9.4801 | 9.4801 | 0.0 | 90.14 Neigh | 0.23449 | 0.23449 | 0.23449 | 0.0 | 2.23 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 1.03 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.01 Other | | 0.6919 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993861 -236.00252 -236.00252 15.154367 -197.1137 184.54357 58.033237 -236.00252 0 993900 -236.00278 -236.00278 1.9258536 2.8874481 6.0494842 -3.1593715 -236.00278 0 994000 -236.00278 -236.00278 -0.65371588 0.96417304 -1.262591 -1.6627297 -236.00278 0 994100 -236.00278 -236.00278 -0.29027625 -0.11884084 -0.23802492 -0.51396301 -236.00278 0 994200 -236.00278 -236.00278 -0.019797307 0.043124641 -0.044601118 -0.057915444 -236.00278 0 994300 -236.00278 -236.00278 0.0072534428 0.010200236 0.058641346 -0.047081254 -236.00278 0 994400 -236.00278 -236.00278 0.0085119516 0.022252497 -0.0062038939 0.0094872512 -236.00278 0 994500 -236.00278 -236.00278 -0.0093764346 -0.0097813149 -0.0046736074 -0.013674381 -236.00278 0 994600 -236.00278 -236.00278 -0.0049285612 -0.0055956011 -0.00011476577 -0.0090753166 -236.00278 0 994700 -236.00278 -236.00278 0.00010996875 -7.1306422e-05 8.3148976e-05 0.00031806371 -236.00278 0 994800 -236.00278 -236.00278 -9.5489183e-05 -1.6072462e-05 -0.00010848918 -0.00016190591 -236.00278 0 994900 -236.00278 -236.00278 9.2986471e-06 8.6041729e-06 -1.537767e-06 2.0829536e-05 -236.00278 0 995000 -236.00278 -236.00278 -1.0277349e-08 -1.4614666e-08 -1.9910119e-08 3.6927387e-09 -236.00278 0 995034 -236.00278 -236.00278 -3.104817e-09 -8.1638267e-09 -2.4042377e-10 -9.1020046e-10 -236.00278 0 Loop time of 22.8199 on 1 procs for 1173 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.002523602 -236.002784487 -236.002784487 Force two-norm initial, final = 0.602079 1.89974e-11 Force max component initial, final = 0.429027 1.77762e-11 Final line search alpha, max atom move = 1 1.77762e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.969 | 20.969 | 20.969 | 0.0 | 91.89 Neigh | 0.19653 | 0.19653 | 0.19653 | 0.0 | 0.86 Comm | 0.43955 | 0.43955 | 0.43955 | 0.0 | 1.93 Output | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.09 Modify | 0.019297 | 0.019297 | 0.019297 | 0.0 | 0.08 Other | | 1.174 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995034 -235.96916 -235.96916 33.175611 -205.89108 178.11741 127.30049 -235.96916 0 995100 -235.96976 -235.96976 -6.7913814 -10.4266 -4.6139602 -5.3335844 -235.96976 0 995200 -235.96977 -235.96977 1.0596917 0.58985603 2.0198423 0.56937692 -235.96977 0 995300 -235.96977 -235.96977 -0.50871419 -0.8949908 0.53426678 -1.1654185 -235.96977 0 995400 -235.96977 -235.96977 -0.025475456 -0.06083651 -0.13230732 0.11671746 -235.96977 0 995500 -235.96977 -235.96977 -0.025675566 -0.016416952 -0.0040226217 -0.056587124 -235.96977 0 995600 -235.96977 -235.96977 0.029454229 0.019954508 0.033501685 0.034906496 -235.96977 0 995700 -235.96977 -235.96977 -0.027483623 -0.036113993 -0.033633592 -0.012703286 -235.96977 0 995713 -235.96977 -235.96977 0.0012432914 0.0012351677 -0.0036025634 0.0060972699 -235.96977 0 Loop time of 13.4705 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.969159489 -235.9697713 -235.9697713 Force two-norm initial, final = 0.657853 2.35825e-05 Force max component initial, final = 0.448154 1.32707e-05 Final line search alpha, max atom move = 1 1.32707e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.118 | 12.118 | 12.118 | 0.0 | 89.96 Neigh | 0.28469 | 0.28469 | 0.28469 | 0.0 | 2.11 Comm | 0.32223 | 0.32223 | 0.32223 | 0.0 | 2.39 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.018335 | 0.018335 | 0.018335 | 0.0 | 0.14 Other | | 0.7268 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995713 -235.9256 -235.9256 44.465016 -198.94471 163.30708 169.03268 -235.9256 0 995800 -235.92651 -235.92651 -2.1528243 -7.8826826 1.9114938 -0.48728422 -235.92651 0 995900 -235.92652 -235.92652 0.40170888 1.6793862 0.29220529 -0.76646489 -235.92652 0 996000 -235.92652 -235.92652 0.050932873 -0.085838461 0.078601664 0.16003542 -235.92652 0 996100 -235.92652 -235.92652 -0.069798793 -0.096458832 -0.036670897 -0.076266649 -235.92652 0 996200 -235.92652 -235.92652 -0.0041414971 0.0050270725 0.0084988781 -0.025950442 -235.92652 0 996300 -235.92652 -235.92652 0.0044794205 0.007593074 0.0037360574 0.0021091301 -235.92652 0 996309 -235.92652 -235.92652 -0.00059340874 -0.0030466399 -0.0019422641 0.0032086778 -235.92652 0 Loop time of 12.1299 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.925599584 -235.926521094 -235.926521094 Force two-norm initial, final = 0.676415 1.75687e-05 Force max component initial, final = 0.433067 6.98412e-06 Final line search alpha, max atom move = 1 6.98412e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 87.62 Neigh | 0.48338 | 0.48338 | 0.48338 | 0.0 | 3.99 Comm | 0.31986 | 0.31986 | 0.31986 | 0.0 | 2.64 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.01 Other | | 0.6961 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 996309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996309 -235.87944 -235.87944 47.459186 -179.88454 141.49995 180.76214 -235.87944 0 996400 -235.88043 -235.88043 0.57520076 0.83144629 0.75363904 0.14051694 -235.88043 0 996500 -235.88044 -235.88044 -0.28344274 0.38008135 -0.91187822 -0.31853134 -235.88044 0 996600 -235.88044 -235.88044 0.0595159 -0.17128558 0.48133331 -0.13150003 -235.88044 0 996654 -235.88044 -235.88044 -0.0014096257 0.00010711908 -0.004829178 0.00049318173 -235.88044 0 Loop time of 7.14441 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.879443959 -235.880435154 -235.880435154 Force two-norm initial, final = 0.642221 1.95514e-05 Force max component initial, final = 0.393529 1.05124e-05 Final line search alpha, max atom move = 1 1.05124e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1615 | 6.1615 | 6.1615 | 0.0 | 86.24 Neigh | 0.51071 | 0.51071 | 0.51071 | 0.0 | 7.15 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 1.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.02127 | 0.02127 | 0.02127 | 0.0 | 0.30 Other | | 0.3191 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 996654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996654 -235.83685 -235.83685 44.441788 -149.91509 115.17676 168.06369 -235.83685 0 996700 -235.83765 -235.83765 0.45181893 -1.0721254 2.4534852 -0.025902971 -235.83765 0 996800 -235.83768 -235.83768 0.36558458 1.1348568 -0.66702586 0.62892282 -235.83768 0 996900 -235.83768 -235.83768 -0.0031752199 0.19998279 0.15076309 -0.36027153 -235.83768 0 997000 -235.83768 -235.83768 0.0058837983 -0.13349219 0.065608357 0.085535224 -235.83768 0 997100 -235.83768 -235.83768 0.0013265249 -0.0018064883 0.0013119145 0.0044741484 -235.83768 0 997200 -235.83768 -235.83768 -0.00010214506 0.00033061311 3.0080109e-05 -0.00066712841 -235.83768 0 997300 -235.83768 -235.83768 -0.00069645152 -0.00094176193 -0.0003326496 -0.00081494301 -235.83768 0 997400 -235.83768 -235.83768 -7.2449915e-09 1.8578727e-06 1.6762182e-06 -3.5558259e-06 -235.83768 0 997500 -235.83768 -235.83768 3.2032144e-09 -4.2048497e-10 4.0428896e-09 5.9872385e-09 -235.83768 0 997522 -235.83768 -235.83768 -1.8532599e-09 -4.2069613e-09 -2.6826747e-09 1.3298563e-09 -235.83768 0 Loop time of 17.1126 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836845668 -235.837679005 -235.837679005 Force two-norm initial, final = 0.557997 1.64119e-11 Force max component initial, final = 0.365925 9.16292e-12 Final line search alpha, max atom move = 1 9.16292e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.263 | 15.263 | 15.263 | 0.0 | 89.19 Neigh | 0.44455 | 0.44455 | 0.44455 | 0.0 | 2.60 Comm | 0.42245 | 0.42245 | 0.42245 | 0.0 | 2.47 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0022776 | 0.0022776 | 0.0022776 | 0.0 | 0.01 Other | | 0.9795 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997522 -235.80235 -235.80235 35.717781 -115.47759 86.006969 136.62396 -235.80235 0 997600 -235.80288 -235.80288 6.8226116 25.771755 -1.7487898 -3.5551308 -235.80288 0 997700 -235.80289 -235.80289 0.66467875 0.81348857 1.2444661 -0.063918434 -235.80289 0 997800 -235.80289 -235.80289 0.31454316 -0.97087207 0.31158705 1.6029145 -235.80289 0 997900 -235.80289 -235.80289 0.16214657 0.2813867 0.45421088 -0.24915789 -235.80289 0 998000 -235.80289 -235.80289 -0.00084135697 0.018662072 -0.0033046911 -0.017881452 -235.80289 0 998100 -235.80289 -235.80289 -0.0012978842 -0.0020540487 -0.00099220835 -0.00084739566 -235.80289 0 998200 -235.80289 -235.80289 -9.1919177e-06 3.0264278e-05 -5.0805378e-05 -7.0346523e-06 -235.80289 0 998300 -235.80289 -235.80289 -1.3268902e-08 4.8438545e-08 2.336027e-08 -1.1160552e-07 -235.80289 0 998400 -235.80289 -235.80289 7.4105341e-09 -7.3626436e-09 -1.2109996e-08 4.1704242e-08 -235.80289 0 998424 -235.80289 -235.80289 2.8759584e-09 -5.0885866e-10 6.7491066e-09 2.3876273e-09 -235.80289 0 Loop time of 17.7885 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.802346114 -235.802892261 -235.802892261 Force two-norm initial, final = 0.43833 1.73172e-11 Force max component initial, final = 0.297504 1.46961e-11 Final line search alpha, max atom move = 1 1.46961e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 90.07 Neigh | 0.43616 | 0.43616 | 0.43616 | 0.0 | 2.45 Comm | 0.3077 | 0.3077 | 0.3077 | 0.0 | 1.73 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.002373 | 0.002373 | 0.002373 | 0.0 | 0.01 Other | | 1.02 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 998424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998424 -235.77898 -235.77898 24.354824 -75.347663 55.435582 92.976553 -235.77898 0 998500 -235.77922 -235.77922 2.4743875 1.8700563 1.1096653 4.443441 -235.77922 0 998600 -235.77923 -235.77923 -0.053500576 -1.2348699 -0.1301033 1.2044715 -235.77923 0 998700 -235.77923 -235.77923 0.71472084 0.54163614 1.6036504 -0.0011239704 -235.77923 0 998800 -235.77923 -235.77923 -0.39300372 -2.8987264 1.4781321 0.2415831 -235.77923 0 998900 -235.77923 -235.77923 0.049848392 0.063931372 0.050558608 0.035055197 -235.77923 0 999000 -235.77923 -235.77923 -0.0017129812 -0.028765138 -0.052415472 0.076041667 -235.77923 0 999100 -235.77923 -235.77923 -0.0347971 -0.036073406 -0.036708968 -0.031608926 -235.77923 0 999200 -235.77923 -235.77923 0.0023728728 0.0019833329 0.0021152107 0.0030200747 -235.77923 0 999300 -235.77923 -235.77923 1.9970255e-07 2.499432e-07 1.4079093e-07 2.0837353e-07 -235.77923 0 999400 -235.77923 -235.77923 1.0055194e-07 7.7400538e-08 1.171935e-07 1.0706178e-07 -235.77923 0 999500 -235.77923 -235.77923 1.8700381e-09 2.9132013e-09 1.357374e-09 1.339539e-09 -235.77923 0 999545 -235.77923 -235.77923 -3.5000134e-10 5.9476901e-10 -4.2493957e-10 -1.2198335e-09 -235.77923 0 Loop time of 22.1142 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.77897552 -235.779229731 -235.779229731 Force two-norm initial, final = 0.291513 3.78448e-12 Force max component initial, final = 0.202478 2.65636e-12 Final line search alpha, max atom move = 1 2.65636e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.025 | 20.025 | 20.025 | 0.0 | 90.55 Neigh | 0.30809 | 0.30809 | 0.30809 | 0.0 | 1.39 Comm | 0.52093 | 0.52093 | 0.52093 | 0.0 | 2.36 Output | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.00 Modify | 0.0034947 | 0.0034947 | 0.0034947 | 0.0 | 0.02 Other | | 1.256 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 999545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999545 -235.76855 -235.76855 10.563488 -33.345039 24.066672 40.96883 -235.76855 0 999600 -235.76861 -235.76861 -2.7150305 -3.6986992 -1.8052863 -2.6411058 -235.76861 0 999700 -235.76861 -235.76861 -0.082374339 -0.022155988 -0.191821 -0.033146024 -235.76861 0 999800 -235.76861 -235.76861 -0.073677345 -0.21555694 0.21215226 -0.21762736 -235.76861 0 999900 -235.76861 -235.76861 0.085144474 0.068098612 0.087150396 0.10018442 -235.76861 0 1000000 -235.76861 -235.76861 0.06612773 -0.023845086 0.21757706 0.0046512117 -235.76861 0 1000100 -235.76861 -235.76861 0.021014899 -0.040588406 0.060145842 0.043487261 -235.76861 0 1000200 -235.76861 -235.76861 -0.030155836 -0.028537109 -0.035109424 -0.026820976 -235.76861 0 1000300 -235.76861 -235.76861 -0.055360269 -0.079290454 -0.025350067 -0.061440284 -235.76861 0 1000400 -235.76861 -235.76861 -0.00013107334 -0.00034301677 -0.00010721993 5.7016672e-05 -235.76861 0 1000500 -235.76861 -235.76861 -4.0468343e-07 -2.0652321e-06 1.9684237e-06 -1.1172419e-06 -235.76861 0 1000600 -235.76861 -235.76861 1.5581545e-09 2.462152e-07 -4.2932516e-07 1.8778443e-07 -235.76861 0 1000636 -235.76861 -235.76861 3.0936611e-08 2.8819834e-09 5.2203476e-08 3.7724373e-08 -235.76861 0 Loop time of 21.1671 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.768554347 -235.768610232 -235.768610232 Force two-norm initial, final = 0.128582 1.82171e-10 Force max component initial, final = 0.0892245 1.13692e-10 Final line search alpha, max atom move = 1 1.13692e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.241 | 19.241 | 19.241 | 0.0 | 90.90 Neigh | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.68 Comm | 0.49367 | 0.49367 | 0.49367 | 0.0 | 2.33 Output | 0.016869 | 0.016869 | 0.016869 | 0.0 | 0.08 Modify | 0.01924 | 0.01924 | 0.01924 | 0.0 | 0.09 Other | | 1.253 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1000636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000636 -235.77181 -235.77181 -3.3347772 9.7021033 -6.948289 -12.758146 -235.77181 0 1000700 -235.77182 -235.77182 -0.15196688 -0.20758507 -0.32914647 0.080830912 -235.77182 0 1000800 -235.77182 -235.77182 0.20752025 0.20217683 -0.086470515 0.50685444 -235.77182 0 1000900 -235.77182 -235.77182 -0.077235704 -0.18630893 -0.04960093 0.0042027508 -235.77182 0 1001000 -235.77182 -235.77182 0.0022019254 0.0070801166 0.010301661 -0.010776001 -235.77182 0 1001100 -235.77182 -235.77182 0.00081683104 0.0012222536 0.00063339265 0.00059484683 -235.77182 0 1001200 -235.77182 -235.77182 -3.9268729e-06 -3.1526368e-05 3.1637879e-05 -1.189213e-05 -235.77182 0 1001300 -235.77182 -235.77182 -4.5143837e-08 -2.1666203e-07 -1.3330889e-07 2.1453941e-07 -235.77182 0 1001359 -235.77182 -235.77182 2.0484293e-08 -2.8625304e-09 2.3094461e-08 4.1220949e-08 -235.77182 0 Loop time of 14.0669 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.771812837 -235.771823715 -235.771823715 Force two-norm initial, final = 0.0394238 3.89982e-10 Force max component initial, final = 0.0277863 8.97765e-11 Final line search alpha, max atom move = 1 8.97765e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 90.83 Neigh | 0.11657 | 0.11657 | 0.11657 | 0.0 | 0.83 Comm | 0.32602 | 0.32602 | 0.32602 | 0.0 | 2.32 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.018351 | 0.018351 | 0.018351 | 0.0 | 0.13 Other | | 0.8286 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1001359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001359 -235.78851 -235.78851 -17.143378 51.575879 -37.560078 -65.445934 -235.78851 0 1001400 -235.78863 -235.78863 -1.8760334 -1.3453639 -0.39746413 -3.8852722 -235.78863 0 1001500 -235.78864 -235.78864 0.23497636 0.3883176 0.33389049 -0.017279019 -235.78864 0 1001600 -235.78864 -235.78864 0.047604922 0.21331704 0.57526228 -0.64576456 -235.78864 0 1001700 -235.78864 -235.78864 -0.13507838 -0.60129196 -0.40029949 0.59635631 -235.78864 0 1001800 -235.78864 -235.78864 -0.03453751 -0.056103771 -0.23436626 0.18685751 -235.78864 0 1001900 -235.78864 -235.78864 -0.076548669 0.0016850395 -0.088964376 -0.14236667 -235.78864 0 1002000 -235.78864 -235.78864 -0.025351072 -0.082604346 -0.065104548 0.071655678 -235.78864 0 1002100 -235.78864 -235.78864 -0.0084799547 -0.0034791499 -0.01234476 -0.0096159546 -235.78864 0 1002200 -235.78864 -235.78864 -1.4087951e-05 -0.00012535642 5.7159152e-05 2.5933419e-05 -235.78864 0 1002300 -235.78864 -235.78864 -9.1769143e-08 5.9348789e-08 -1.0002671e-06 6.6561087e-07 -235.78864 0 1002400 -235.78864 -235.78864 3.9008203e-08 -2.9882166e-08 4.2716057e-08 1.0419072e-07 -235.78864 0 1002426 -235.78864 -235.78864 1.0154562e-08 1.343005e-08 2.2195384e-08 -5.1617487e-09 -235.78864 0 Loop time of 20.9832 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.78850892 -235.788638134 -235.788638134 Force two-norm initial, final = 0.202129 5.77318e-11 Force max component initial, final = 0.142535 4.83395e-11 Final line search alpha, max atom move = 1 4.83395e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 91.36 Neigh | 0.25218 | 0.25218 | 0.25218 | 0.0 | 1.20 Comm | 0.48719 | 0.48719 | 0.48719 | 0.0 | 2.32 Output | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.00 Modify | 0.019791 | 0.019791 | 0.019791 | 0.0 | 0.09 Other | | 1.054 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1002426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002426 -235.81738 -235.81738 -29.20808 91.790347 -67.134657 -112.27993 -235.81738 0 1002500 -235.81775 -235.81775 0.11037255 -0.10786669 0.34130509 0.097679245 -235.81775 0 1002600 -235.81776 -235.81776 -0.10340466 -0.12359071 -0.93038451 0.74376123 -235.81776 0 1002700 -235.81776 -235.81776 -0.042203778 -0.084057825 0.045682052 -0.088235559 -235.81776 0 1002800 -235.81776 -235.81776 -0.0062225128 0.0027577065 -0.020534685 -0.00089055969 -235.81776 0 1002900 -235.81776 -235.81776 0.0053743747 0.0079496198 0.0088262656 -0.00065276134 -235.81776 0 1003000 -235.81776 -235.81776 -2.6151359e-06 -3.1968133e-07 2.0486164e-06 -9.5743427e-06 -235.81776 0 1003037 -235.81776 -235.81776 2.6284924e-06 -1.2038643e-05 -4.8063718e-06 2.4730492e-05 -235.81776 0 Loop time of 12.1969 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.817381527 -235.817756637 -235.817756637 Force two-norm initial, final = 0.353075 6.44777e-08 Force max component initial, final = 0.244524 5.3861e-08 Final line search alpha, max atom move = 1 5.3861e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 89.01 Neigh | 0.34417 | 0.34417 | 0.34417 | 0.0 | 2.82 Comm | 0.37071 | 0.37071 | 0.37071 | 0.0 | 3.04 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0019157 | 0.0019157 | 0.0019157 | 0.0 | 0.02 Other | | 0.6235 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003037 -235.85604 -235.85604 -39.594895 127.12545 -96.280804 -149.62933 -235.85604 0 1003100 -235.85669 -235.85669 -2.5654001 9.5456584 -13.85258 -3.3892785 -235.85669 0 1003200 -235.85671 -235.85671 -0.1896299 -0.14693175 -0.19293168 -0.22902626 -235.85671 0 1003300 -235.85671 -235.85671 0.1050487 0.27320302 0.072538189 -0.030595112 -235.85671 0 1003400 -235.85671 -235.85671 -0.1105503 -0.23539415 -0.070341011 -0.02591575 -235.85671 0 1003500 -235.85671 -235.85671 0.0030848998 0.0023570064 0.0026144306 0.0042832624 -235.85671 0 1003600 -235.85671 -235.85671 1.6589457e-05 -1.000401e-05 0.00051452363 -0.00045475125 -235.85671 0 1003700 -235.85671 -235.85671 -1.3116535e-06 -5.3418638e-06 -5.3622688e-06 6.7691721e-06 -235.85671 0 1003800 -235.85671 -235.85671 3.9377109e-08 1.4324866e-07 1.9321384e-07 -2.1833117e-07 -235.85671 0 1003900 -235.85671 -235.85671 8.092875e-09 2.308763e-08 -8.2055153e-09 9.3965102e-09 -235.85671 0 1004000 -235.85671 -235.85671 1.4838912e-08 1.9671257e-08 9.5555919e-09 1.5289887e-08 -235.85671 0 1004012 -235.85671 -235.85671 1.1115251e-08 9.8513425e-09 1.6522283e-08 6.9721279e-09 -235.85671 0 Loop time of 19.517 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.856040621 -235.856713005 -235.856713005 Force two-norm initial, final = 0.482697 4.53364e-11 Force max component initial, final = 0.32584 3.59807e-11 Final line search alpha, max atom move = 1 3.59807e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.354 | 17.354 | 17.354 | 0.0 | 88.92 Neigh | 0.61017 | 0.61017 | 0.61017 | 0.0 | 3.13 Comm | 0.48108 | 0.48108 | 0.48108 | 0.0 | 2.46 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.00 Modify | 0.051662 | 0.051662 | 0.051662 | 0.0 | 0.26 Other | | 1.02 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1004012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004012 -235.9008 -235.9008 -44.805418 159.11286 -122.59929 -170.92982 -235.9008 0 1004100 -235.9017 -235.9017 4.5704575 7.0284801 2.9018263 3.781066 -235.9017 0 1004200 -235.90171 -235.90171 -0.012219585 0.66439682 -0.87248837 0.17143279 -235.90171 0 1004300 -235.90171 -235.90171 -0.027699036 0.17952077 -0.37528977 0.1126719 -235.90171 0 1004400 -235.90171 -235.90171 -0.00081701482 -0.0017283659 -0.0014604297 0.00073775119 -235.90171 0 1004500 -235.90171 -235.90171 -0.00016679788 -0.00078618336 0.00071764141 -0.00043185169 -235.90171 0 1004558 -235.90171 -235.90171 5.8303931e-06 -2.7995663e-05 -4.5077705e-05 9.0564547e-05 -235.90171 0 Loop time of 11.0373 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 = -235.900801853 -235.901706569 -235.901706569 Force two-norm initial, final = 0.581406 2.34096e-07 Force max component initial, final = 0.372187 1.97214e-07 Final line search alpha, max atom move = 1 1.97214e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7114 | 9.7114 | 9.7114 | 0.0 | 87.99 Neigh | 0.43814 | 0.43814 | 0.43814 | 0.0 | 3.97 Comm | 0.31038 | 0.31038 | 0.31038 | 0.0 | 2.81 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.01 Other | | 0.5755 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004558 -235.94646 -235.94646 -45.092565 183.19314 -146.15432 -172.31652 -235.94646 0 1004600 -235.94738 -235.94738 -0.44509435 0.12577074 7.8532187 -9.3142725 -235.94738 0 1004700 -235.94742 -235.94742 -0.97026322 -0.45602905 -1.2039755 -1.2507851 -235.94742 0 1004800 -235.94742 -235.94742 -0.016142524 -0.27712136 0.17529995 0.053393845 -235.94742 0 1004900 -235.94742 -235.94742 0.18154208 0.18114775 -0.18427958 0.54775806 -235.94742 0 1005000 -235.94742 -235.94742 -0.001636798 0.0046297171 -0.010444677 0.00090456593 -235.94742 0 1005100 -235.94742 -235.94742 -0.00068955986 -0.00095706104 -0.00046345329 -0.00064816525 -235.94742 0 1005200 -235.94742 -235.94742 -2.5553026e-05 -0.00011238177 -7.3235314e-05 0.00010895801 -235.94742 0 1005300 -235.94742 -235.94742 -5.4715859e-07 -4.3014636e-06 -2.7110201e-06 5.3710079e-06 -235.94742 0 1005400 -235.94742 -235.94742 2.0753432e-09 1.9719621e-09 7.317047e-09 -3.0629795e-09 -235.94742 0 1005422 -235.94742 -235.94742 5.5246605e-10 -2.6273225e-10 -1.7564064e-10 2.095771e-09 -235.94742 0 Loop time of 17.3934 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.946457887 -235.947422112 -235.947422112 Force two-norm initial, final = 0.639946 9.65875e-12 Force max component initial, final = 0.398845 4.56327e-12 Final line search alpha, max atom move = 1 4.56327e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.612 | 15.612 | 15.612 | 0.0 | 89.76 Neigh | 0.58196 | 0.58196 | 0.58196 | 0.0 | 3.35 Comm | 0.24449 | 0.24449 | 0.24449 | 0.0 | 1.41 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0027037 | 0.0027037 | 0.0027037 | 0.0 | 0.02 Other | | 0.9522 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1005422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005422 -235.98631 -235.98631 -38.375963 197.85387 -165.33531 -147.64645 -235.98631 0 1005500 -235.98708 -235.98708 -0.05112218 -3.3643542 8.4588856 -5.2478979 -235.98708 0 1005600 -235.98709 -235.98709 -0.18444046 -0.99776696 0.29659595 0.14784964 -235.98709 0 1005700 -235.98709 -235.98709 -0.8358659 -0.8349956 -0.99582963 -0.67677247 -235.98709 0 1005800 -235.98709 -235.98709 0.089832366 0.084565827 0.071830595 0.11310068 -235.98709 0 1005900 -235.98709 -235.98709 0.0099600459 0.076489033 0.013886492 -0.060495387 -235.98709 0 1006000 -235.98709 -235.98709 -0.053358947 -0.037819215 0.004061721 -0.12631935 -235.98709 0 1006100 -235.98709 -235.98709 -0.014810553 -0.017130545 -0.031718336 0.0044172221 -235.98709 0 1006200 -235.98709 -235.98709 -0.0028745862 0.026585036 -0.015348386 -0.019860409 -235.98709 0 1006300 -235.98709 -235.98709 -2.7090091e-05 -1.6741027e-05 -2.9918292e-05 -3.4610954e-05 -235.98709 0 1006307 -235.98709 -235.98709 4.1181985e-06 2.2160499e-07 2.843357e-06 9.2896336e-06 -235.98709 0 Loop time of 17.5223 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.98631326 -235.98709385 -235.98709385 Force two-norm initial, final = 0.651748 8.17442e-08 Force max component initial, final = 0.430715 2.02245e-08 Final line search alpha, max atom move = 1 2.02245e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.64 | 15.64 | 15.64 | 0.0 | 89.26 Neigh | 0.47621 | 0.47621 | 0.47621 | 0.0 | 2.72 Comm | 0.41739 | 0.41739 | 0.41739 | 0.0 | 2.38 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 0.01 Other | | 0.9859 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1006307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006307 -236.01248 -236.01248 -25.133211 200.04403 -178.41062 -97.033039 -236.01248 0 1006400 -236.0129 -236.0129 -0.40191355 -0.21190556 1.6800949 -2.67393 -236.0129 0 1006500 -236.01291 -236.01291 0.15255254 -0.71833873 1.1200666 0.055929774 -236.01291 0 1006600 -236.01291 -236.01291 0.68893945 0.47070566 -0.22017276 1.8162855 -236.01291 0 1006700 -236.01291 -236.01291 0.053666599 0.013307714 0.13470414 0.012987939 -236.01291 0 1006800 -236.01291 -236.01291 -0.062429661 -0.079481598 0.024724257 -0.13253164 -236.01291 0 1006900 -236.01291 -236.01291 -0.0066574736 0.025032129 -0.0087178241 -0.036286726 -236.01291 0 1007000 -236.01291 -236.01291 0.037455627 0.021190777 0.050390746 0.040785359 -236.01291 0 1007100 -236.01291 -236.01291 -0.0021074017 -0.0046738557 -0.009139503 0.0074911537 -236.01291 0 1007200 -236.01291 -236.01291 -0.0065502399 -0.0075012493 -0.0023651283 -0.0097843422 -236.01291 0 1007267 -236.01291 -236.01291 0.0014335486 0.0040457065 -0.00053213867 0.00078707792 -236.01291 0 Loop time of 18.9136 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.012483373 -236.01291397 -236.01291397 Force two-norm initial, final = 0.622796 9.9282e-06 Force max component initial, final = 0.435442 8.80267e-06 Final line search alpha, max atom move = 1 8.80267e-06 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.092 | 17.092 | 17.092 | 0.0 | 90.37 Neigh | 0.38285 | 0.38285 | 0.38285 | 0.0 | 2.02 Comm | 0.32844 | 0.32844 | 0.32844 | 0.0 | 1.74 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0026197 | 0.0026197 | 0.0026197 | 0.0 | 0.01 Other | | 1.107 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1007267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007267 -236.01691 -236.01691 -3.9261507 187.78937 -183.5554 -16.012427 -236.01691 0 1007300 -236.01707 -236.01707 1.086358 -0.071709484 0.89082377 2.4399597 -236.01707 0 1007400 -236.01707 -236.01707 1.1028841 1.3688071 -0.048289752 1.9881348 -236.01707 0 1007500 -236.01708 -236.01708 -0.34018966 0.28904603 -0.19791711 -1.1116979 -236.01708 0 1007600 -236.01708 -236.01708 -0.50202234 -0.76355547 -0.92622491 0.18371336 -236.01708 0 1007700 -236.01708 -236.01708 0.2041492 0.22987788 0.16932298 0.21324676 -236.01708 0 1007800 -236.01708 -236.01708 0.067812141 0.1389038 0.074337896 -0.0098052726 -236.01708 0 1007900 -236.01708 -236.01708 0.0044944649 0.021486778 0.042512841 -0.050516224 -236.01708 0 1008000 -236.01708 -236.01708 -0.011235081 -0.037037365 0.0013017952 0.0020303264 -236.01708 0 1008100 -236.01708 -236.01708 4.1403096e-05 1.1734055e-05 7.0741797e-05 4.1733434e-05 -236.01708 0 1008200 -236.01708 -236.01708 -2.4460739e-08 3.8515736e-09 5.6674311e-08 -1.339081e-07 -236.01708 0 1008272 -236.01708 -236.01708 -2.2416867e-08 -8.7083719e-08 -1.9342459e-08 3.9175576e-08 -236.01708 0 Loop time of 19.6072 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.016906449 -236.017076656 -236.017076656 Force two-norm initial, final = 0.572882 2.21232e-10 Force max component initial, final = 0.408742 1.89477e-10 Final line search alpha, max atom move = 1 1.89477e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.018 | 18.018 | 18.018 | 0.0 | 91.89 Neigh | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.85 Comm | 0.40582 | 0.40582 | 0.40582 | 0.0 | 2.07 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.002809 | 0.002809 | 0.002809 | 0.0 | 0.01 Other | | 1.014 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008272 -235.99296 -235.99296 24.443551 160.54757 -179.98254 92.765621 -235.99296 0 1008300 -235.99331 -235.99331 17.228199 21.521639 27.863143 2.2998158 -235.99331 0 1008400 -235.99334 -235.99334 -0.2326879 0.68922993 -1.8730309 0.48573724 -235.99334 0 1008500 -235.99334 -235.99334 0.87098878 1.5568358 -0.019038644 1.0751692 -235.99334 0 1008600 -235.99334 -235.99334 0.4405672 0.53963252 1.1336978 -0.35162873 -235.99334 0 1008700 -235.99334 -235.99334 0.034824698 0.078254245 0.02803636 -0.0018165105 -235.99334 0 1008800 -235.99334 -235.99334 -0.011384059 0.0060285807 -0.012844689 -0.02733607 -235.99334 0 1008900 -235.99334 -235.99334 -0.013428266 -0.016527759 -0.039888405 0.016131366 -235.99334 0 1009000 -235.99334 -235.99334 7.6032731e-06 0.0027121789 -0.0023932621 -0.000296107 -235.99334 0 1009100 -235.99334 -235.99334 1.2656646e-05 4.8458191e-06 2.0547615e-05 1.2576505e-05 -235.99334 0 1009200 -235.99334 -235.99334 -4.7749924e-09 -3.6362781e-09 -3.7215918e-09 -6.9671074e-09 -235.99334 0 1009229 -235.99334 -235.99334 3.3671462e-09 -1.0298848e-09 1.4899972e-09 9.6413261e-09 -235.99334 0 Loop time of 18.7896 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.992957271 -235.993340475 -235.993340475 Force two-norm initial, final = 0.564888 3.66875e-11 Force max component initial, final = 0.391741 2.09838e-11 Final line search alpha, max atom move = 1 2.09838e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 91.68 Neigh | 0.30275 | 0.30275 | 0.30275 | 0.0 | 1.61 Comm | 0.29437 | 0.29437 | 0.29437 | 0.0 | 1.57 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.018903 | 0.018903 | 0.018903 | 0.0 | 0.10 Other | | 0.9466 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1009229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009229 -235.93733 -235.93733 55.041436 119.62422 -167.99541 213.4955 -235.93733 0 1009300 -235.9387 -235.9387 -0.79837524 2.0023141 0.27618726 -4.6736271 -235.9387 0 1009400 -235.93873 -235.93873 -0.067171248 0.068325006 -0.72951261 0.45967386 -235.93873 0 1009500 -235.93873 -235.93873 -0.67395393 0.30328758 -0.073656854 -2.2514925 -235.93873 0 1009600 -235.93873 -235.93873 -0.21485318 0.045930413 -0.13467739 -0.55581257 -235.93873 0 1009700 -235.93873 -235.93873 -0.11857667 -0.082939927 -0.075451019 -0.19733906 -235.93873 0 1009800 -235.93873 -235.93873 -0.077373173 -0.12586132 -0.11352105 0.0072628519 -235.93873 0 1009900 -235.93873 -235.93873 0.09784282 0.1094173 0.19279627 -0.0086851152 -235.93873 0 1010000 -235.93873 -235.93873 0.020884718 -0.026647088 0.14133813 -0.052036886 -235.93873 0 1010100 -235.93873 -235.93873 -0.031700584 -0.077030632 0.0088891284 -0.02696025 -235.93873 0 1010200 -235.93873 -235.93873 -0.0093762504 -0.018594016 -0.0086893346 -0.00084540099 -235.93873 0 1010300 -235.93873 -235.93873 0.032033738 0.065407037 0.020905727 0.0097884495 -235.93873 0 1010400 -235.93873 -235.93873 4.8002077e-05 5.2445142e-06 -5.3940438e-05 0.00019270216 -235.93873 0 1010500 -235.93873 -235.93873 3.4527493e-07 5.37563e-07 -6.6447286e-07 1.1627347e-06 -235.93873 0 1010600 -235.93873 -235.93873 2.7352735e-08 2.2137343e-08 4.2830136e-08 1.7090727e-08 -235.93873 0 1010679 -235.93873 -235.93873 6.0207318e-09 -3.3360114e-10 1.3915071e-08 4.4807254e-09 -235.93873 0 Loop time of 28.4198 on 1 procs for 1450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.937328849 -235.938734669 -235.938734669 Force two-norm initial, final = 0.656622 3.25507e-11 Force max component initial, final = 0.46471 3.03009e-11 Final line search alpha, max atom move = 1 3.03009e-11 Iterations, force evaluations = 1450 2900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.605 | 25.605 | 25.605 | 0.0 | 90.09 Neigh | 0.47288 | 0.47288 | 0.47288 | 0.0 | 1.66 Comm | 0.61081 | 0.61081 | 0.61081 | 0.0 | 2.15 Output | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.00 Modify | 0.036438 | 0.036438 | 0.036438 | 0.0 | 0.13 Other | | 1.694 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1010679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010679 -235.85132 -235.85132 86.600786 70.264247 -148.99822 338.53633 -235.85132 0 1010700 -235.85413 -235.85413 30.110937 96.300746 -53.558926 47.59099 -235.85413 0 1010800 -235.85453 -235.85453 2.815772 -5.0494928 8.7844463 4.7123626 -235.85453 0 1010900 -235.85454 -235.85454 0.044117308 -0.31174988 -0.50588183 0.94998363 -235.85454 0 1011000 -235.85454 -235.85454 -0.067635236 -0.24570668 -0.23297866 0.27577963 -235.85454 0 1011100 -235.85454 -235.85454 -0.012145892 -0.01211293 -0.0035571299 -0.020767615 -235.85454 0 1011200 -235.85454 -235.85454 -0.033195764 -0.015213596 -0.0075686088 -0.076805088 -235.85454 0 1011300 -235.85454 -235.85454 0.006633011 0.019400229 0.0034290149 -0.0029302105 -235.85454 0 1011400 -235.85454 -235.85454 0.00014486201 0.03262804 -0.019755164 -0.012438289 -235.85454 0 1011500 -235.85454 -235.85454 1.307956e-06 -4.0773767e-05 3.329228e-05 1.1405355e-05 -235.85454 0 1011586 -235.85454 -235.85454 6.9718557e-07 8.031052e-07 6.8648263e-07 6.0196889e-07 -235.85454 0 Loop time of 18.3084 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.851318073 -235.854537811 -235.854537811 Force two-norm initial, final = 0.839608 2.65029e-09 Force max component initial, final = 0.736978 1.7486e-09 Final line search alpha, max atom move = 1 1.7486e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.303 | 16.303 | 16.303 | 0.0 | 89.05 Neigh | 0.73348 | 0.73348 | 0.73348 | 0.0 | 4.01 Comm | 0.36679 | 0.36679 | 0.36679 | 0.0 | 2.00 Output | 0.016716 | 0.016716 | 0.016716 | 0.0 | 0.09 Modify | 0.0026066 | 0.0026066 | 0.0026066 | 0.0 | 0.01 Other | | 0.8856 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 108 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 : 1011586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011586 -235.74056 -235.74056 113.86271 17.282693 -125.88192 450.18736 -235.74056 0 1011600 -235.74478 -235.74478 16.73522 5.0498516 110.16526 -65.009451 -235.74478 0 1011700 -235.74591 -235.74591 4.9599744 13.01299 -11.157279 13.024213 -235.74591 0 1011800 -235.74593 -235.74593 -0.46262011 -0.0038496892 -1.8546389 0.47062824 -235.74593 0 1011900 -235.74594 -235.74594 0.56397024 0.70185899 0.67046661 0.31958511 -235.74594 0 1012000 -235.74594 -235.74594 -0.19853372 -0.25569795 -0.12107948 -0.21882373 -235.74594 0 1012100 -235.74594 -235.74594 -0.17575174 -0.20952131 -0.11692945 -0.20080446 -235.74594 0 1012200 -235.74594 -235.74594 0.08242282 0.042514227 0.13547213 0.069282105 -235.74594 0 1012300 -235.74594 -235.74594 0.088320945 0.20439833 0.043572379 0.016992128 -235.74594 0 1012400 -235.74594 -235.74594 -0.035815553 -0.032032076 -0.048726893 -0.026687689 -235.74594 0 1012500 -235.74594 -235.74594 0.0032229543 -0.0013640583 -0.0010273614 0.012060283 -235.74594 0 1012510 -235.74594 -235.74594 0.00027892183 -0.0015641393 -0.0074139783 0.0098148831 -235.74594 0 Loop time of 18.5176 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.740561184 -235.745935782 -235.745935782 Force two-norm initial, final = 1.04612 2.70516e-05 Force max component initial, final = 0.980241 2.13667e-05 Final line search alpha, max atom move = 1 2.13667e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.088 | 16.088 | 16.088 | 0.0 | 86.88 Neigh | 0.72611 | 0.72611 | 0.72611 | 0.0 | 3.92 Comm | 0.47694 | 0.47694 | 0.47694 | 0.0 | 2.58 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.034878 | 0.034878 | 0.034878 | 0.0 | 0.19 Other | | 1.191 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1012510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012510 -235.61336 -235.61336 133.19681 -31.379141 -101.80648 532.77604 -235.61336 0 1012600 -235.6205 -235.6205 -0.28794659 5.748679 2.5668464 -9.1793651 -235.6205 0 1012700 -235.62059 -235.62059 -0.89315852 -1.3379586 0.23943826 -1.5809552 -235.62059 0 1012800 -235.62059 -235.62059 0.25782373 1.5608606 -0.3296421 -0.45774729 -235.62059 0 1012900 -235.6206 -235.6206 0.52740459 0.95235255 0.64625972 -0.016398486 -235.6206 0 1013000 -235.6206 -235.6206 -0.0012387287 0.10916323 -0.1260027 0.01312328 -235.6206 0 1013100 -235.6206 -235.6206 0.11002186 0.073590542 0.12192119 0.13455387 -235.6206 0 1013200 -235.6206 -235.6206 -0.032811259 -0.019203414 -0.079095348 -0.00013501571 -235.6206 0 1013300 -235.6206 -235.6206 0.066093043 0.039517013 0.12505562 0.0337065 -235.6206 0 1013400 -235.6206 -235.6206 0.0015910768 -0.0054562546 0.0001574571 0.010072028 -235.6206 0 1013500 -235.6206 -235.6206 0.00085767656 -0.0009747547 0.0025635472 0.0009842372 -235.6206 0 1013600 -235.6206 -235.6206 5.3711638e-05 5.5038175e-05 5.1094842e-05 5.5001898e-05 -235.6206 0 1013700 -235.6206 -235.6206 4.716688e-09 2.6800546e-11 1.7567563e-09 1.2366507e-08 -235.6206 0 1013749 -235.6206 -235.6206 8.4776681e-10 5.8234774e-11 1.6047702e-09 8.8029544e-10 -235.6206 0 Loop time of 24.8069 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.613358077 -235.620595183 -235.620595183 Force two-norm initial, final = 1.21594 4.23693e-12 Force max component initial, final = 1.16039 3.49664e-12 Final line search alpha, max atom move = 1 3.49664e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.986 | 21.986 | 21.986 | 0.0 | 88.63 Neigh | 0.94803 | 0.94803 | 0.94803 | 0.0 | 3.82 Comm | 0.65094 | 0.65094 | 0.65094 | 0.0 | 2.62 Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00 Modify | 0.0031745 | 0.0031745 | 0.0031745 | 0.0 | 0.01 Other | | 1.218 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1013749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013749 -235.47849 -235.47849 144.39636 -70.77599 -79.678736 583.64379 -235.47849 0 1013800 -235.48657 -235.48657 6.3970859 4.956856 13.511429 0.7229729 -235.48657 0 1013900 -235.48684 -235.48684 -4.8545517 -4.2232733 -3.0115563 -7.3288256 -235.48684 0 1014000 -235.48685 -235.48685 0.16289671 0.88330602 -0.31003343 -0.084582459 -235.48685 0 1014100 -235.48685 -235.48685 -0.041941101 -0.21841623 -0.10499921 0.19759214 -235.48685 0 1014200 -235.48685 -235.48685 -0.18574328 -0.32653878 -0.018241654 -0.21244941 -235.48685 0 1014300 -235.48685 -235.48685 -0.0041232636 0.0018703319 -0.025403752 0.01116363 -235.48685 0 1014400 -235.48685 -235.48685 -0.0010636877 -0.003729553 -0.00048939451 0.0010278845 -235.48685 0 1014449 -235.48685 -235.48685 0.0003522218 3.574129e-05 0.00073439118 0.00028653292 -235.48685 0 Loop time of 14.5438 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 = -235.478487895 -235.486854308 -235.486854308 Force two-norm initial, final = 1.32749 2.83183e-06 Force max component initial, final = 1.27162 1.60069e-06 Final line search alpha, max atom move = 1 1.60069e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.389 | 12.389 | 12.389 | 0.0 | 85.18 Neigh | 1.0054 | 1.0054 | 1.0054 | 0.0 | 6.91 Comm | 0.4156 | 0.4156 | 0.4156 | 0.0 | 2.86 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.01828 | 0.01828 | 0.01828 | 0.0 | 0.13 Other | | 0.7152 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014449 -235.34374 -235.34374 146.77994 -98.371901 -60.2834 598.99511 -235.34374 0 1014500 -235.35192 -235.35192 14.315445 23.898707 5.5072734 13.540353 -235.35192 0 1014600 -235.35232 -235.35232 0.6639677 2.4199738 -0.331592 -0.096478723 -235.35232 0 1014700 -235.35233 -235.35233 1.1709084 2.366468 2.2109366 -1.0646793 -235.35233 0 1014800 -235.35233 -235.35233 0.16070367 0.26682226 -0.055218026 0.27050678 -235.35233 0 1014900 -235.35233 -235.35233 0.19046399 0.043421525 0.1544193 0.37355116 -235.35233 0 1015000 -235.35233 -235.35233 0.13232068 0.039299647 0.0094525436 0.34820985 -235.35233 0 1015100 -235.35233 -235.35233 0.044439077 0.09915309 -0.061032423 0.095196564 -235.35233 0 1015200 -235.35233 -235.35233 0.0016984223 0.0018129514 0.0033064581 -2.4142659e-05 -235.35233 0 1015300 -235.35233 -235.35233 -0.0010135627 -0.0003741795 -0.00063605287 -0.0020304557 -235.35233 0 1015400 -235.35233 -235.35233 -3.8328936e-05 -4.0194155e-05 -2.7629793e-06 -7.2029675e-05 -235.35233 0 1015417 -235.35233 -235.35233 -8.9695305e-05 1.4710678e-06 -0.00013673992 -0.00013381707 -235.35233 0 Loop time of 19.4701 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343738563 -235.352328105 -235.352328105 Force two-norm initial, final = 1.36453 4.18595e-07 Force max component initial, final = 1.30557 2.98149e-07 Final line search alpha, max atom move = 1 2.98149e-07 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 88.83 Neigh | 0.80489 | 0.80489 | 0.80489 | 0.0 | 4.13 Comm | 0.51802 | 0.51802 | 0.51802 | 0.0 | 2.66 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.01 Other | | 0.8499 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 122 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 : 1015417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015417 -235.21516 -235.21516 143.1802 -114.05746 -44.563729 588.16178 -235.21516 0 1015500 -235.22305 -235.22305 4.5028129 -0.50989249 11.269346 2.7489852 -235.22305 0 1015600 -235.22318 -235.22318 -2.198618 -5.1837388 4.5764741 -5.9885892 -235.22318 0 1015700 -235.22318 -235.22318 1.7261891 0.23890376 2.5044421 2.4352215 -235.22318 0 1015800 -235.22318 -235.22318 -0.11621615 -0.08644239 1.1461177 -1.4083238 -235.22318 0 1015900 -235.22319 -235.22319 -0.14193497 -0.13195128 -0.14323307 -0.15062056 -235.22319 0 1016000 -235.22319 -235.22319 -0.11067695 -0.12592928 -0.071192273 -0.13490931 -235.22319 0 1016100 -235.22319 -235.22319 -0.084519068 -0.037855257 -0.078228385 -0.13747356 -235.22319 0 1016200 -235.22319 -235.22319 0.00052148162 0.022249886 0.0076100958 -0.028295537 -235.22319 0 1016300 -235.22319 -235.22319 0.00019717572 0.00027721022 0.00039486345 -8.0546508e-05 -235.22319 0 1016313 -235.22319 -235.22319 -4.2598268e-05 -4.3341276e-05 -5.4980077e-05 -2.9473453e-05 -235.22319 0 Loop time of 18.2585 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 = -235.215159705 -235.223185271 -235.223185271 Force two-norm initial, final = 1.34317 1.80561e-07 Force max component initial, final = 1.28248 1.19925e-07 Final line search alpha, max atom move = 1 1.19925e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.853 | 15.853 | 15.853 | 0.0 | 86.83 Neigh | 0.96813 | 0.96813 | 0.96813 | 0.0 | 5.30 Comm | 0.48207 | 0.48207 | 0.48207 | 0.0 | 2.64 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.10 Other | | 0.9362 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 144 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 : 1016313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016313 -235.21307 -235.21307 10.659537 0.72732165 -13.064628 44.315919 -235.21307 0 1016400 -235.21312 -235.21312 -0.32869342 -0.62813304 0.21323732 -0.57118452 -235.21312 0 1016500 -235.21312 -235.21312 0.074900508 0.4569789 -0.35019953 0.11792216 -235.21312 0 1016600 -235.21312 -235.21312 0.12041907 0.27077667 0.22695088 -0.13647035 -235.21312 0 1016700 -235.21312 -235.21312 -0.63198667 -0.11122319 -1.2058976 -0.57883925 -235.21312 0 1016800 -235.21312 -235.21312 -0.060019022 -0.086089436 -0.019502161 -0.07446547 -235.21312 0 1016900 -235.21312 -235.21312 -0.024816532 -0.070291051 -0.0086522731 0.0044937275 -235.21312 0 1017000 -235.21312 -235.21312 -0.014731344 -0.021869344 0.00083386945 -0.023158557 -235.21312 0 1017100 -235.21312 -235.21312 -0.00028706607 -0.00092165361 0.0002207116 -0.0001602562 -235.21312 0 1017200 -235.21312 -235.21312 -1.130882e-07 -2.4169502e-06 1.7829366e-06 2.9474896e-07 -235.21312 0 1017296 -235.21312 -235.21312 5.6176985e-08 5.7718826e-08 6.5704596e-08 4.5107533e-08 -235.21312 0 Loop time of 19.2587 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213069236 -235.213116996 -235.213116996 Force two-norm initial, final = 0.103192 2.15239e-10 Force max component initial, final = 0.0966697 1.43333e-10 Final line search alpha, max atom move = 1 1.43333e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.693 | 17.693 | 17.693 | 0.0 | 91.87 Neigh | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.65 Comm | 0.40745 | 0.40745 | 0.40745 | 0.0 | 2.12 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.00298 | 0.00298 | 0.00298 | 0.0 | 0.02 Other | | 1.029 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017296 -235.08622 -235.08622 134.51194 -118.23766 -34.416409 556.18989 -235.08622 0 1017300 -235.0904 -235.0904 -445.80357 -298.41715 -660.70601 -378.28755 -235.0904 0 1017400 -235.0932 -235.0932 -6.5188206 -4.0006742 -1.9273627 -13.628425 -235.0932 0 1017500 -235.09324 -235.09324 -1.2791919 -0.95587052 -0.84356635 -2.0381388 -235.09324 0 1017600 -235.09324 -235.09324 -0.72604209 -0.31828871 -0.21346129 -1.6463763 -235.09324 0 1017700 -235.09324 -235.09324 0.047154548 0.052082379 0.12233319 -0.032951931 -235.09324 0 1017800 -235.09324 -235.09324 -0.068056549 -0.072349603 0.0039659648 -0.13578601 -235.09324 0 1017900 -235.09324 -235.09324 -0.0099962894 0.021568293 0.014995204 -0.066552365 -235.09324 0 1018000 -235.09324 -235.09324 -0.0070635401 0.053503202 -0.01566549 -0.059028333 -235.09324 0 1018100 -235.09324 -235.09324 -0.00053898356 -0.00045241555 -0.00025869776 -0.00090583737 -235.09324 0 1018200 -235.09324 -235.09324 -1.0433233e-06 -3.1030249e-06 1.5899169e-06 -1.6168618e-06 -235.09324 0 1018300 -235.09324 -235.09324 -5.9547418e-09 -6.0619733e-09 1.1034312e-09 -1.2905683e-08 -235.09324 0 1018305 -235.09324 -235.09324 2.8528286e-08 6.2181309e-09 1.680969e-08 6.2557038e-08 -235.09324 0 Loop time of 20.4173 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.086222977 -235.093244556 -235.093244556 Force two-norm initial, final = 1.27316 1.43511e-10 Force max component initial, final = 1.2133 1.3645e-10 Final line search alpha, max atom move = 1 1.3645e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.015 | 18.015 | 18.015 | 0.0 | 88.23 Neigh | 0.85297 | 0.85297 | 0.85297 | 0.0 | 4.18 Comm | 0.47596 | 0.47596 | 0.47596 | 0.0 | 2.33 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0027618 | 0.0027618 | 0.0027618 | 0.0 | 0.01 Other | | 1.07 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 123 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 : 1018305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018305 -234.98115 -234.98115 120.61088 -114.69391 -24.806741 501.3333 -234.98115 0 1018400 -234.98671 -234.98671 -0.069085612 6.6513232 -1.7735952 -5.0849849 -234.98671 0 1018500 -234.98677 -234.98677 -0.3798357 -0.33493636 -0.71748772 -0.087083031 -234.98677 0 1018600 -234.98677 -234.98677 -0.95688991 -1.0968975 -0.66632686 -1.1074453 -234.98677 0 1018700 -234.98678 -234.98678 -0.032997296 -0.062134923 -0.065180082 0.028323118 -234.98678 0 1018800 -234.98678 -234.98678 0.0043282202 0.10063718 -0.042911704 -0.044740813 -234.98678 0 1018900 -234.98678 -234.98678 -0.0045143101 -0.0058870268 -0.011549804 0.0038939 -234.98678 0 1019000 -234.98678 -234.98678 0.00038806907 0.00045652319 0.00038999376 0.00031769027 -234.98678 0 1019096 -234.98678 -234.98678 -1.1049042e-07 -8.8448307e-07 1.0218058e-06 -4.6879402e-07 -234.98678 0 Loop time of 16.4668 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.981153914 -234.986775529 -234.986775529 Force two-norm initial, final = 1.15037 3.29153e-09 Force max component initial, final = 1.09407 2.23058e-09 Final line search alpha, max atom move = 1 2.23058e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.058 | 14.058 | 14.058 | 0.0 | 85.37 Neigh | 1.112 | 1.112 | 1.112 | 0.0 | 6.75 Comm | 0.45091 | 0.45091 | 0.45091 | 0.0 | 2.74 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 0.01 Other | | 0.8433 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 158 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019096 -234.8915 -234.8915 104.05584 -104.26365 -17.05935 433.49053 -234.8915 0 1019100 -234.89396 -234.89396 -338.13813 -191.14267 -521.95338 -301.31834 -234.89396 0 1019200 -234.89564 -234.89564 2.532417 2.9710706 2.5647307 2.0614497 -234.89564 0 1019300 -234.89567 -234.89567 -0.20785671 1.069032 -0.58570444 -1.1068977 -234.89567 0 1019400 -234.89567 -234.89567 -0.25073884 0.12370203 0.0055665332 -0.88148509 -234.89567 0 1019500 -234.89567 -234.89567 -0.012997726 -0.0020987103 -0.047153714 0.010259247 -234.89567 0 1019600 -234.89567 -234.89567 -0.0032057053 -0.0024541531 0.00027763977 -0.0074406027 -234.89567 0 1019700 -234.89567 -234.89567 -0.002177482 0.010411435 -0.005458825 -0.011485056 -234.89567 0 1019800 -234.89567 -234.89567 -0.0017471161 -0.0022936865 -0.00032485025 -0.0026228115 -234.89567 0 1019900 -234.89567 -234.89567 -1.2006233e-07 -2.1253255e-07 5.057999e-07 -6.5345433e-07 -234.89567 0 1020000 -234.89567 -234.89567 -4.0509101e-09 -2.5322973e-09 -1.1432279e-08 1.8118455e-09 -234.89567 0 1020020 -234.89567 -234.89567 -2.7625738e-09 2.0159467e-08 -1.2999279e-08 -1.544791e-08 -234.89567 0 Loop time of 18.7003 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.891499787 -234.895666749 -234.895666749 Force two-norm initial, final = 0.996676 6.28079e-11 Force max component initial, final = 0.946368 4.40309e-11 Final line search alpha, max atom move = 1 4.40309e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.362 | 16.362 | 16.362 | 0.0 | 87.49 Neigh | 0.79637 | 0.79637 | 0.79637 | 0.0 | 4.26 Comm | 0.38338 | 0.38338 | 0.38338 | 0.0 | 2.05 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.0027807 | 0.0027807 | 0.0027807 | 0.0 | 0.01 Other | | 1.156 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1020020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020020 -234.81824 -234.81824 85.066847 -90.362681 -11.65841 357.22163 -234.81824 0 1020100 -234.82101 -234.82101 -2.0397454 1.5224273 -3.6338881 -4.0077755 -234.82101 0 1020200 -234.82106 -234.82106 -0.40373812 -0.19880252 -0.49394969 -0.51846216 -234.82106 0 1020300 -234.82106 -234.82106 0.33866758 0.059850542 0.56545546 0.39069674 -234.82106 0 1020400 -234.82106 -234.82106 -0.1194638 -0.22375801 -0.092188305 -0.04244509 -234.82106 0 1020500 -234.82106 -234.82106 -0.074561648 -0.037174974 -0.078571415 -0.10793855 -234.82106 0 1020600 -234.82106 -234.82106 -0.032002558 -0.055922531 -0.046254667 0.0061695229 -234.82106 0 1020700 -234.82106 -234.82106 -0.017662881 0.012817559 -0.028475935 -0.037330269 -234.82106 0 1020800 -234.82106 -234.82106 -0.0019900876 -0.0014781629 -0.0022009085 -0.0022911914 -234.82106 0 1020900 -234.82106 -234.82106 -6.1136499e-06 2.8750254e-05 8.8597999e-06 -5.5951003e-05 -234.82106 0 1021000 -234.82106 -234.82106 -4.0665625e-08 -1.7980881e-07 8.7267801e-08 -2.9455869e-08 -234.82106 0 1021042 -234.82106 -234.82106 1.8138327e-09 8.3479069e-10 8.5704482e-10 3.7496627e-09 -234.82106 0 Loop time of 20.639 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.818239424 -234.821058364 -234.821058364 Force two-norm initial, final = 0.823388 2.27229e-11 Force max component initial, final = 0.78012 8.18836e-12 Final line search alpha, max atom move = 1 8.18836e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.187 | 18.187 | 18.187 | 0.0 | 88.12 Neigh | 0.80337 | 0.80337 | 0.80337 | 0.0 | 3.89 Comm | 0.52209 | 0.52209 | 0.52209 | 0.0 | 2.53 Output | 0.016808 | 0.016808 | 0.016808 | 0.0 | 0.08 Modify | 0.002861 | 0.002861 | 0.002861 | 0.0 | 0.01 Other | | 1.106 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021042 -234.76191 -234.76191 65.539839 -71.155925 -7.6011302 275.37657 -234.76191 0 1021100 -234.76355 -234.76355 -2.2488887 -15.801758 6.564849 2.4902431 -234.76355 0 1021200 -234.76359 -234.76359 -0.2964568 -0.0096288861 -0.49512326 -0.38461824 -234.76359 0 1021300 -234.76359 -234.76359 -0.53565886 -0.24910396 -0.93295338 -0.42491925 -234.76359 0 1021400 -234.76359 -234.76359 -0.00026532431 -0.003735609 0.0057145485 -0.0027749125 -234.76359 0 1021422 -234.76359 -234.76359 -0.00057883917 -0.0075348402 0.012868388 -0.0070700656 -234.76359 0 Loop time of 7.95599 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.761909289 -234.763593714 -234.763593714 Force two-norm initial, final = 0.635522 4.87633e-05 Force max component initial, final = 0.601547 2.81152e-05 Final line search alpha, max atom move = 1 2.81152e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7657 | 6.7657 | 6.7657 | 0.0 | 85.04 Neigh | 0.57115 | 0.57115 | 0.57115 | 0.0 | 7.18 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 2.18 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.01 Other | | 0.4442 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1021422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021422 -234.72278 -234.72278 45.444291 -50.592913 -4.7822716 191.70806 -234.72278 0 1021500 -234.72359 -234.72359 -0.75507745 -0.32845275 -0.3708346 -1.565945 -234.72359 0 1021600 -234.7236 -234.7236 -0.14785601 -0.59666692 0.34017595 -0.18707705 -234.7236 0 1021700 -234.7236 -234.7236 -0.037390522 -0.018085468 -0.026311712 -0.067774385 -234.7236 0 1021761 -234.7236 -234.7236 -0.0068151996 -0.005415655 -0.0088534842 -0.0061764597 -234.7236 0 Loop time of 7.17081 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.722777299 -234.723601904 -234.723601904 Force two-norm initial, final = 0.443035 3.06374e-05 Force max component initial, final = 0.418868 1.93465e-05 Final line search alpha, max atom move = 1 1.93465e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1671 | 6.1671 | 6.1671 | 0.0 | 86.00 Neigh | 0.54875 | 0.54875 | 0.54875 | 0.0 | 7.65 Comm | 0.15035 | 0.15035 | 0.15035 | 0.0 | 2.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.01 Other | | 0.3035 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 84 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021761 -234.70097 -234.70097 25.403051 -28.529548 -2.2802487 107.01895 -234.70097 0 1021800 -234.70122 -234.70122 0.74162004 -1.8606909 1.6672644 2.4182866 -234.70122 0 1021900 -234.70123 -234.70123 -0.97826964 -1.3407849 1.626933 -3.220957 -234.70123 0 1022000 -234.70123 -234.70123 0.11216169 0.28987473 0.16030247 -0.11369213 -234.70123 0 1022100 -234.70123 -234.70123 0.032013633 0.22038841 -0.28062144 0.15627393 -234.70123 0 1022200 -234.70123 -234.70123 -0.055495112 -0.05899345 -0.071454899 -0.036036987 -234.70123 0 1022285 -234.70123 -234.70123 6.8691378e-05 0.00015233927 0.00014806579 -9.4330925e-05 -234.70123 0 Loop time of 10.5289 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.700966985 -234.70123408 -234.70123408 Force two-norm initial, final = 0.247632 1.33943e-06 Force max component initial, final = 0.233864 3.32939e-07 Final line search alpha, max atom move = 1 3.32939e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.177 | 9.177 | 9.177 | 0.0 | 87.16 Neigh | 0.42657 | 0.42657 | 0.42657 | 0.0 | 4.05 Comm | 0.28009 | 0.28009 | 0.28009 | 0.0 | 2.66 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.017591 | 0.017591 | 0.017591 | 0.0 | 0.17 Other | | 0.6274 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022285 -234.69651 -234.69651 5.3743403 -5.8068284 -0.59337288 22.523222 -234.69651 0 1022300 -234.69653 -234.69653 -0.74632273 -0.28794265 -1.0613827 -0.88964289 -234.69653 0 1022400 -234.69654 -234.69654 0.14883818 -0.29319315 -0.68770716 1.4274149 -234.69654 0 1022500 -234.69654 -234.69654 -0.20233514 -0.041395279 -0.27398092 -0.29162923 -234.69654 0 1022600 -234.69654 -234.69654 0.23437404 0.35370016 0.19790543 0.15151654 -234.69654 0 1022700 -234.69654 -234.69654 -0.077533435 -0.08892855 -0.15818482 0.014513066 -234.69654 0 1022800 -234.69654 -234.69654 -0.00030216362 4.8801865e-05 -1.7590757e-05 -0.00093770197 -234.69654 0 1022900 -234.69654 -234.69654 -3.6626394e-06 3.1995092e-07 -7.0105698e-06 -4.2972993e-06 -234.69654 0 1023000 -234.69654 -234.69654 -1.2206683e-08 -2.3754176e-07 2.3322668e-07 -3.2304976e-08 -234.69654 0 1023100 -234.69654 -234.69654 7.1883708e-09 1.4756346e-08 2.2703572e-08 -1.5894806e-08 -234.69654 0 1023107 -234.69654 -234.69654 -6.3108323e-09 -2.4270369e-09 -9.9375286e-09 -6.5679313e-09 -234.69654 0 Loop time of 15.9353 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.696513735 -234.696537714 -234.696537714 Force two-norm initial, final = 0.0531522 3.43126e-11 Force max component initial, final = 0.0492233 2.17183e-11 Final line search alpha, max atom move = 1 2.17183e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.6 | 14.6 | 14.6 | 0.0 | 91.62 Neigh | 0.062306 | 0.062306 | 0.062306 | 0.0 | 0.39 Comm | 0.40845 | 0.40845 | 0.40845 | 0.0 | 2.56 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.01878 | 0.01878 | 0.01878 | 0.0 | 0.12 Other | | 0.8453 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023107 -234.70943 -234.70943 -14.822385 15.77015 1.3495167 -61.586822 -234.70943 0 1023200 -234.70952 -234.70952 -0.71271354 -1.7972833 -2.7867219 2.4458645 -234.70952 0 1023300 -234.70952 -234.70952 -0.51210033 -0.36441618 0.10415495 -1.2760398 -234.70952 0 1023400 -234.70952 -234.70952 0.24926113 0.066818309 0.32893014 0.35203493 -234.70952 0 1023500 -234.70952 -234.70952 -8.1704122e-05 -0.011546562 -0.015425723 0.026727172 -234.70952 0 1023600 -234.70952 -234.70952 -0.0032243897 0.0030757854 0.017913028 -0.030661983 -234.70952 0 1023700 -234.70952 -234.70952 -8.4755064e-06 -8.1205447e-05 4.6039953e-05 9.7389756e-06 -234.70952 0 1023800 -234.70952 -234.70952 -5.9036247e-07 3.2626511e-06 -7.4073926e-07 -4.2929992e-06 -234.70952 0 1023900 -234.70952 -234.70952 1.0192896e-10 -4.8617822e-09 -1.1975818e-08 1.7143387e-08 -234.70952 0 1023983 -234.70952 -234.70952 9.1107705e-09 1.0429457e-08 1.257503e-08 4.3278242e-09 -234.70952 0 Loop time of 17.1064 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.709426969 -234.709524442 -234.709524442 Force two-norm initial, final = 0.1424 3.91563e-11 Force max component initial, final = 0.134597 2.74815e-11 Final line search alpha, max atom move = 1 2.74815e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.443 | 15.443 | 15.443 | 0.0 | 90.28 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 1.33 Comm | 0.41517 | 0.41517 | 0.41517 | 0.0 | 2.43 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.01849 | 0.01849 | 0.01849 | 0.0 | 0.11 Other | | 1.001 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1023983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023983 -234.73969 -234.73969 -33.912503 37.319138 3.5315179 -142.58816 -234.73969 0 1024000 -234.7401 -234.7401 1.0880927 0.37495594 4.3163312 -1.427009 -234.7401 0 1024100 -234.74017 -234.74017 1.8263806 -1.0873725 1.40322 5.1632944 -234.74017 0 1024200 -234.74017 -234.74017 0.082869535 0.23972955 -0.70173272 0.71061178 -234.74017 0 1024300 -234.74017 -234.74017 -0.19302478 0.026492936 0.39435002 -0.99991731 -234.74017 0 1024400 -234.74017 -234.74017 0.093012696 0.40746086 0.32850453 -0.4569273 -234.74017 0 1024500 -234.74017 -234.74017 -0.039761373 -0.045887733 -0.046824886 -0.026571499 -234.74017 0 1024600 -234.74017 -234.74017 -0.019883783 0.019218572 -0.064881624 -0.013988297 -234.74017 0 1024700 -234.74017 -234.74017 -0.0080952485 -0.0066643533 -0.0054703124 -0.01215108 -234.74017 0 1024747 -234.74017 -234.74017 0.0001089445 2.2897632e-05 0.00011312745 0.00019080841 -234.74017 0 Loop time of 15.1192 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.739693732 -234.740173229 -234.740173229 Force two-norm initial, final = 0.329421 1.40686e-06 Force max component initial, final = 0.311609 4.16994e-07 Final line search alpha, max atom move = 1 4.16994e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.387 | 13.387 | 13.387 | 0.0 | 88.54 Neigh | 0.40255 | 0.40255 | 0.40255 | 0.0 | 2.66 Comm | 0.36704 | 0.36704 | 0.36704 | 0.0 | 2.43 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.01 Other | | 0.9603 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1024747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024747 -234.78723 -234.78723 -52.634672 57.399281 6.0165782 -221.31988 -234.78723 0 1024800 -234.78835 -234.78835 1.2581606 2.0098794 0.51099005 1.2536124 -234.78835 0 1024900 -234.78839 -234.78839 1.7909951 1.7843295 0.76722734 2.8214284 -234.78839 0 1025000 -234.78839 -234.78839 -0.83339166 -1.3814198 -1.5861207 0.46736556 -234.78839 0 1025100 -234.78839 -234.78839 -0.1486161 -0.90919132 0.53566759 -0.072324557 -234.78839 0 1025200 -234.78839 -234.78839 -0.10187402 -0.22961653 -0.027125808 -0.048879713 -234.78839 0 1025278 -234.78839 -234.78839 -0.0025970911 -0.0082977379 0.00030814912 0.00019831552 -234.78839 0 Loop time of 10.5855 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.787234457 -234.788388896 -234.788388896 Force two-norm initial, final = 0.510898 1.8232e-05 Force max component initial, final = 0.483611 1.81271e-05 Final line search alpha, max atom move = 1 1.81271e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3013 | 9.3013 | 9.3013 | 0.0 | 87.87 Neigh | 0.33473 | 0.33473 | 0.33473 | 0.0 | 3.16 Comm | 0.30761 | 0.30761 | 0.30761 | 0.0 | 2.91 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.17 Other | | 0.624 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1025278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025278 -234.85185 -234.85185 -70.062516 75.76486 9.6992995 -295.65171 -234.85185 0 1025300 -234.85373 -234.85373 -5.7076335 5.332805 -6.022681 -16.433025 -234.85373 0 1025400 -234.85393 -234.85393 -2.4581467 -4.4121207 3.1140969 -6.0764162 -234.85393 0 1025500 -234.85394 -234.85394 0.62648252 0.64726437 0.56280649 0.66937671 -234.85394 0 1025600 -234.85394 -234.85394 0.34737221 0.21574295 0.20786265 0.61851103 -234.85394 0 1025700 -234.85394 -234.85394 -0.19100316 -0.43600186 -0.31767716 0.18066955 -234.85394 0 1025800 -234.85394 -234.85394 -0.086105678 0.16246867 -0.307831 -0.11295471 -234.85394 0 1025900 -234.85394 -234.85394 -0.071675516 -0.14354407 -0.20127045 0.12978796 -234.85394 0 1026000 -234.85394 -234.85394 -0.0035601727 0.0026359839 -0.010133505 -0.0031829973 -234.85394 0 1026004 -234.85394 -234.85394 -0.00023374036 -0.0016812362 -0.0016919957 0.0026720108 -234.85394 0 Loop time of 15.0596 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.851854056 -234.853944688 -234.853944688 Force two-norm initial, final = 0.682081 1.12463e-05 Force max component initial, final = 0.645917 5.83781e-06 Final line search alpha, max atom move = 1 5.83781e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.042 | 13.042 | 13.042 | 0.0 | 86.61 Neigh | 0.85238 | 0.85238 | 0.85238 | 0.0 | 5.66 Comm | 0.36529 | 0.36529 | 0.36529 | 0.0 | 2.43 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.0021067 | 0.0021067 | 0.0021067 | 0.0 | 0.01 Other | | 0.797 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 131 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 : 1026004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026004 -234.93314 -234.93314 -87.74829 90.221744 13.331339 -366.79795 -234.93314 0 1026100 -234.93635 -234.93635 0.65237211 2.2163836 -0.1381744 -0.12109284 -234.93635 0 1026200 -234.93639 -234.93639 0.29660193 -1.4864129 0.74285345 1.6333652 -234.93639 0 1026300 -234.93639 -234.93639 0.19640703 -0.0055894275 0.095635151 0.49917538 -234.93639 0 1026400 -234.93639 -234.93639 -0.35603634 -0.54222499 -0.1364179 -0.38946613 -234.93639 0 1026500 -234.93639 -234.93639 0.091007081 0.037938137 -0.24543024 0.48051334 -234.93639 0 1026600 -234.93639 -234.93639 0.0034878617 0.021978826 -0.003961202 -0.0075540391 -234.93639 0 1026700 -234.93639 -234.93639 0.019673279 0.0045566676 0.04824656 0.0062166084 -234.93639 0 1026800 -234.93639 -234.93639 -0.0023671358 -0.0037800419 -0.0059698413 0.0026484758 -234.93639 0 1026900 -234.93639 -234.93639 9.4012905e-05 0.00098291941 0.001409657 -0.0021105377 -234.93639 0 1027000 -234.93639 -234.93639 0.00011158022 -0.00012170321 -9.5715105e-05 0.00055215896 -234.93639 0 1027100 -234.93639 -234.93639 2.604965e-08 -1.4615434e-07 -8.5823711e-08 3.10127e-07 -234.93639 0 1027156 -234.93639 -234.93639 -5.470712e-09 -2.7310645e-08 -1.7720054e-08 2.8618563e-08 -234.93639 0 Loop time of 23.1124 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.933137616 -234.936392149 -234.936392149 Force two-norm initial, final = 0.844188 1.48665e-10 Force max component initial, final = 0.801156 6.25116e-11 Final line search alpha, max atom move = 1 6.25116e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.428 | 20.428 | 20.428 | 0.0 | 88.39 Neigh | 0.82496 | 0.82496 | 0.82496 | 0.0 | 3.57 Comm | 0.52334 | 0.52334 | 0.52334 | 0.0 | 2.26 Output | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.07 Modify | 0.019313 | 0.019313 | 0.019313 | 0.0 | 0.08 Other | | 1.3 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027156 -235.03032 -235.03032 -103.03802 101.08952 18.886775 -429.09034 -235.03032 0 1027200 -235.03468 -235.03468 -1.4681277 -1.1820351 -5.2530458 2.030698 -235.03468 0 1027300 -235.03487 -235.03487 3.7149934 -0.60088151 3.9560359 7.7898257 -235.03487 0 1027400 -235.03487 -235.03487 0.23555912 -0.019456761 1.3620196 -0.63588551 -235.03487 0 1027500 -235.03487 -235.03487 -0.10115266 -0.2193337 0.24109577 -0.32522005 -235.03487 0 1027600 -235.03487 -235.03487 -0.04159151 -0.016858213 -0.13563792 0.027721605 -235.03487 0 1027700 -235.03487 -235.03487 -0.0067556494 -0.014819845 -0.03022838 0.024781277 -235.03487 0 1027800 -235.03487 -235.03487 -0.010865688 -0.0062962283 -0.0037353522 -0.022565484 -235.03487 0 1027900 -235.03487 -235.03487 -0.0020041148 -0.0026840525 -0.0021684791 -0.001159813 -235.03487 0 1027960 -235.03487 -235.03487 -0.00077887236 -0.0013522484 -0.0022806868 0.0012963181 -235.03487 0 Loop time of 16.3376 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.030323341 -235.034872872 -235.034872872 Force two-norm initial, final = 0.985649 6.77391e-06 Force max component initial, final = 0.936933 4.97856e-06 Final line search alpha, max atom move = 1 4.97856e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.178 | 14.178 | 14.178 | 0.0 | 86.78 Neigh | 0.81763 | 0.81763 | 0.81763 | 0.0 | 5.00 Comm | 0.40869 | 0.40869 | 0.40869 | 0.0 | 2.50 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 0.01 Other | | 0.9307 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1027960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027960 -235.14202 -235.14202 -116.2426 106.82957 26.176941 -481.73432 -235.14202 0 1028000 -235.14754 -235.14754 -3.2295941 -0.60011342 -0.90202402 -8.1866448 -235.14754 0 1028100 -235.14787 -235.14787 1.7771048 2.4402395 -0.52905675 3.4201317 -235.14787 0 1028200 -235.14789 -235.14789 -0.065427184 0.43456205 -0.5003894 -0.1304542 -235.14789 0 1028300 -235.14789 -235.14789 -0.14243549 -0.084622401 -1.0417072 0.69902311 -235.14789 0 1028400 -235.14789 -235.14789 0.0062114053 0.12124854 -0.11870476 0.016090438 -235.14789 0 1028500 -235.14789 -235.14789 0.041381554 0.18983508 0.13005467 -0.19574509 -235.14789 0 1028600 -235.14789 -235.14789 0.0003371147 0.044147453 -0.13144566 0.088309551 -235.14789 0 1028700 -235.14789 -235.14789 0.0050017576 0.051677863 -0.061368947 0.024696356 -235.14789 0 1028800 -235.14789 -235.14789 8.8308408e-05 0.00019972398 0.00012476153 -5.9560283e-05 -235.14789 0 1028900 -235.14789 -235.14789 8.2619537e-06 -6.0468341e-06 1.8115588e-05 1.2717108e-05 -235.14789 0 1029000 -235.14789 -235.14789 1.8878753e-06 3.418058e-06 -3.1586753e-06 5.4042432e-06 -235.14789 0 1029100 -235.14789 -235.14789 -4.2731148e-09 -2.0211295e-09 -4.0043521e-09 -6.7938628e-09 -235.14789 0 1029200 -235.14789 -235.14789 -4.0875345e-10 -3.7647693e-10 -5.0724078e-10 -3.4254263e-10 -235.14789 0 1029229 -235.14789 -235.14789 -1.1988599e-09 1.3104065e-09 -1.8110106e-09 -3.0959755e-09 -235.14789 0 Loop time of 25.6289 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.142015277 -235.147888141 -235.147888141 Force two-norm initial, final = 1.10401 8.50824e-12 Force max component initial, final = 1.05152 6.75845e-12 Final line search alpha, max atom move = 1 6.75845e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.662 | 22.662 | 22.662 | 0.0 | 88.42 Neigh | 1.0063 | 1.0063 | 1.0063 | 0.0 | 3.93 Comm | 0.51419 | 0.51419 | 0.51419 | 0.0 | 2.01 Output | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.00 Modify | 0.0036366 | 0.0036366 | 0.0036366 | 0.0 | 0.01 Other | | 1.442 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 127 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 : 1029229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029229 -235.26597 -235.26597 -126.1873 105.52794 35.625345 -519.7152 -235.26597 0 1029300 -235.27282 -235.27282 -14.251546 -7.2076414 -21.94456 -13.602437 -235.27282 0 1029400 -235.27298 -235.27298 1.2403933 1.7451155 0.68722536 1.2888392 -235.27298 0 1029500 -235.27301 -235.27301 -0.2777879 -0.34355889 -0.39354579 -0.09625902 -235.27301 0 1029600 -235.27301 -235.27301 0.058421402 0.28518987 -0.19416589 0.084240227 -235.27301 0 1029700 -235.27301 -235.27301 -0.039531639 -0.031957948 -0.067165912 -0.019471058 -235.27301 0 1029800 -235.27301 -235.27301 -0.00060866923 -0.00091549807 -0.00056688253 -0.00034362708 -235.27301 0 1029900 -235.27301 -235.27301 -8.0715425e-05 -0.00012005715 -4.7444974e-05 -7.4644155e-05 -235.27301 0 1030000 -235.27301 -235.27301 -5.0376225e-08 -1.0226563e-07 -1.059328e-07 5.7069754e-08 -235.27301 0 1030043 -235.27301 -235.27301 -3.3137685e-08 -2.6346333e-08 -3.8051518e-08 -3.5015203e-08 -235.27301 0 Loop time of 17.3063 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265970884 -235.273009527 -235.273009527 Force two-norm initial, final = 1.18801 1.28398e-10 Force max component initial, final = 1.13398 8.2997e-11 Final line search alpha, max atom move = 1 8.2997e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.621 | 14.621 | 14.621 | 0.0 | 84.48 Neigh | 1.4136 | 1.4136 | 1.4136 | 0.0 | 8.17 Comm | 0.43266 | 0.43266 | 0.43266 | 0.0 | 2.50 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.018427 | 0.018427 | 0.018427 | 0.0 | 0.11 Other | | 0.8203 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 206 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030043 -235.39868 -235.39868 -132.83718 96.264444 48.012165 -542.78816 -235.39868 0 1030100 -235.40622 -235.40622 9.5669474 12.600679 2.1287651 13.971398 -235.40622 0 1030200 -235.40656 -235.40656 0.79661926 7.3253084 0.50407132 -5.4395219 -235.40656 0 1030300 -235.40657 -235.40657 0.44873521 0.017259101 1.2185201 0.11042647 -235.40657 0 1030400 -235.40657 -235.40657 -0.54845126 -0.72295678 -0.068780217 -0.85361677 -235.40657 0 1030500 -235.40657 -235.40657 0.01251849 -0.00065588798 -0.018567779 0.056779138 -235.40657 0 1030600 -235.40657 -235.40657 0.013650278 0.02469756 0.040394521 -0.024141247 -235.40657 0 1030700 -235.40657 -235.40657 -0.0026143268 -0.0023304192 -0.003060562 -0.0024519992 -235.40657 0 1030800 -235.40657 -235.40657 1.1007137e-06 -1.2464731e-05 -1.0930302e-05 2.6697175e-05 -235.40657 0 1030841 -235.40657 -235.40657 1.2736323e-07 -6.5929379e-08 -1.7833761e-07 6.2635668e-07 -235.40657 0 Loop time of 16.4737 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.398684706 -235.406567752 -235.406567752 Force two-norm initial, final = 1.23714 1.45909e-09 Force max component initial, final = 1.18384 1.36632e-09 Final line search alpha, max atom move = 1 1.36632e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 86.07 Neigh | 0.90635 | 0.90635 | 0.90635 | 0.0 | 5.50 Comm | 0.49689 | 0.49689 | 0.49689 | 0.0 | 3.02 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.01 Other | | 0.8891 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030841 -235.53524 -235.53524 -133.93194 77.71984 64.044729 -543.5604 -235.53524 0 1030900 -235.54288 -235.54288 4.9796783 36.399164 -49.832344 28.372215 -235.54288 0 1031000 -235.54335 -235.54335 2.5058818 4.336117 1.2144358 1.9670925 -235.54335 0 1031100 -235.54337 -235.54337 -0.0011589989 0.21907777 -0.028274706 -0.19428006 -235.54337 0 1031200 -235.54337 -235.54337 1.5792152 2.6900467 0.32901878 1.7185802 -235.54337 0 1031300 -235.54337 -235.54337 -0.0086917108 -0.011271729 -0.008443968 -0.0063594361 -235.54337 0 1031400 -235.54337 -235.54337 -0.00014208838 0.00013264306 -0.00019429705 -0.00036461116 -235.54337 0 1031500 -235.54337 -235.54337 -0.00016350437 -0.00022547399 -0.00034404179 7.9002657e-05 -235.54337 0 1031600 -235.54337 -235.54337 7.6209303e-07 7.2591196e-07 7.1712078e-07 8.4324635e-07 -235.54337 0 1031696 -235.54337 -235.54337 -6.1572524e-10 -1.4583808e-09 1.7210792e-10 -5.6090282e-10 -235.54337 0 Loop time of 17.7652 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.535239624 -235.543370972 -235.543370972 Force two-norm initial, final = 1.23641 3.64381e-12 Force max component initial, final = 1.18503 3.17754e-12 Final line search alpha, max atom move = 1 3.17754e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 86.94 Neigh | 0.94417 | 0.94417 | 0.94417 | 0.0 | 5.31 Comm | 0.39851 | 0.39851 | 0.39851 | 0.0 | 2.24 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0026066 | 0.0026066 | 0.0026066 | 0.0 | 0.01 Other | | 0.9741 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 145 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 : 1031696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031696 -235.66901 -235.66901 -129.68654 47.840482 82.921969 -519.82206 -235.66901 0 1031700 -235.67381 -235.67381 207.21184 238.01179 218.24152 165.3822 -235.67381 0 1031800 -235.67631 -235.67631 17.089519 10.003414 7.3914459 33.873696 -235.67631 0 1031900 -235.67663 -235.67663 -12.935072 -11.639911 -10.094438 -17.070866 -235.67663 0 1032000 -235.67665 -235.67665 -0.75119095 -1.9669492 0.88229425 -1.1689179 -235.67665 0 1032100 -235.67665 -235.67665 0.063872636 0.010595725 0.11269082 0.068331364 -235.67665 0 1032200 -235.67665 -235.67665 0.058397897 0.10729165 -0.025457256 0.093359299 -235.67665 0 1032300 -235.67665 -235.67665 0.055354528 0.1205341 0.027469597 0.018059884 -235.67665 0 1032400 -235.67665 -235.67665 0.017698485 -0.24756224 -0.074806385 0.37546408 -235.67665 0 1032500 -235.67665 -235.67665 -0.034832432 0.017484828 -0.0573775 -0.064604624 -235.67665 0 1032600 -235.67665 -235.67665 -0.0096102262 0.0097962759 -0.03117913 -0.0074478242 -235.67665 0 1032700 -235.67665 -235.67665 -0.0039418404 0.00081698156 0.01172855 -0.024371052 -235.67665 0 1032800 -235.67665 -235.67665 -0.0022431604 -0.0023475128 0.00059796281 -0.0049799312 -235.67665 0 1032900 -235.67665 -235.67665 -1.720393e-05 4.232878e-05 0.0001035891 -0.00019752967 -235.67665 0 1033000 -235.67665 -235.67665 -1.265411e-06 -7.0378824e-06 -3.6619551e-06 6.9036044e-06 -235.67665 0 1033100 -235.67665 -235.67665 1.6887345e-08 2.9176332e-08 5.2820949e-09 1.6203609e-08 -235.67665 0 1033200 -235.67665 -235.67665 5.8370412e-10 -8.5946661e-09 -6.8579019e-10 1.1031569e-08 -235.67665 0 1033300 -235.67665 -235.67665 -3.6251395e-10 -1.6881978e-09 1.3717242e-09 -7.710683e-10 -235.67665 0 1033350 -235.67665 -235.67665 3.5992597e-11 1.8940803e-10 6.7046812e-10 -7.5189836e-10 -235.67665 0 Loop time of 7.53028 on 1 procs for 1654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.669012407 -235.676647434 -235.676647434 Force two-norm initial, final = 1.18247 2.80816e-12 Force max component initial, final = 1.13282 1.63891e-12 Final line search alpha, max atom move = 1 1.63891e-12 Iterations, force evaluations = 1654 3308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4731 | 6.4731 | 6.4731 | 0.0 | 85.96 Neigh | 0.49604 | 0.49604 | 0.49604 | 0.0 | 6.59 Comm | 0.17 | 0.17 | 0.17 | 0.0 | 2.26 Output | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.01 Modify | 0.0034602 | 0.0034602 | 0.0034602 | 0.0 | 0.05 Other | | 0.3869 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 258 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033350 -235.79204 -235.79204 -117.12638 8.6357755 106.19338 -466.2083 -235.79204 0 1033400 -235.79785 -235.79785 -40.061024 -24.38073 -79.837806 -15.964534 -235.79785 0 1033500 -235.79835 -235.79835 0.065149858 2.9559139 -3.2742565 0.51379219 -235.79835 0 1033600 -235.79835 -235.79835 0.85616997 0.2207437 1.2437594 1.1040068 -235.79835 0 1033700 -235.79836 -235.79836 -0.38189607 -0.74026651 0.12331002 -0.52873173 -235.79836 0 1033800 -235.79836 -235.79836 -0.16217055 0.16873251 -0.2957657 -0.35947845 -235.79836 0 1033900 -235.79836 -235.79836 0.009237964 0.040666041 -0.035800203 0.022848054 -235.79836 0 1034000 -235.79836 -235.79836 -0.024061222 -0.02322035 -0.051244249 0.0022809336 -235.79836 0 1034043 -235.79836 -235.79836 -0.0058399695 -0.0099660722 0.020785877 -0.028339714 -235.79836 0 Loop time of 4.30724 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.792038175 -235.798356709 -235.798356709 Force two-norm initial, final = 1.06983 8.97482e-05 Force max component initial, final = 1.0156 6.1749e-05 Final line search alpha, max atom move = 1 6.1749e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6529 | 3.6529 | 3.6529 | 0.0 | 84.81 Neigh | 0.31023 | 0.31023 | 0.31023 | 0.0 | 7.20 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 2.37 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.04 Other | | 0.24 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034043 -235.89577 -235.89577 -98.320487 -38.817127 130.41628 -386.56061 -235.89577 0 1034100 -235.89989 -235.89989 -49.99874 -35.935993 -31.907055 -82.153173 -235.89989 0 1034200 -235.90019 -235.90019 -0.98067897 -0.82333835 -0.95011009 -1.1685885 -235.90019 0 1034300 -235.9002 -235.9002 0.24366809 0.40000378 0.60988435 -0.27888386 -235.9002 0 1034400 -235.9002 -235.9002 -0.97183558 -0.81511231 -1.4522815 -0.64811294 -235.9002 0 1034500 -235.9002 -235.9002 -0.09077486 -0.043534371 -0.13373844 -0.095051764 -235.9002 0 1034600 -235.9002 -235.9002 -0.010035871 0.00017556379 -0.016108115 -0.014175061 -235.9002 0 1034700 -235.9002 -235.9002 -0.019953664 -0.059173873 -0.0082601322 0.0075730122 -235.9002 0 1034800 -235.9002 -235.9002 -0.0010840743 0.019247134 6.1483553e-05 -0.02256084 -235.9002 0 1034900 -235.9002 -235.9002 0.019334433 0.037286857 0.017014557 0.0037018851 -235.9002 0 1035000 -235.9002 -235.9002 0.03715398 0.028965848 0.039702166 0.042793926 -235.9002 0 1035100 -235.9002 -235.9002 0.086114587 0.082543777 0.086212903 0.089587081 -235.9002 0 1035200 -235.9002 -235.9002 2.3830698e-06 5.1810965e-05 -3.4938716e-05 -9.7230392e-06 -235.9002 0 1035300 -235.9002 -235.9002 1.076177e-08 1.0289174e-07 -1.039103e-07 3.3303865e-08 -235.9002 0 1035400 -235.9002 -235.9002 -5.9290152e-09 -9.2731648e-09 -5.5197503e-09 -2.9941305e-09 -235.9002 0 1035500 -235.9002 -235.9002 1.9290182e-09 7.2863383e-09 1.6036349e-09 -3.1029186e-09 -235.9002 0 1035506 -235.9002 -235.9002 1.7245741e-10 -1.1244393e-09 -1.9481761e-10 1.8366292e-09 -235.9002 0 Loop time of 24.2572 on 1 procs for 1463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.895768904 -235.900202931 -235.900202931 Force two-norm initial, final = 0.915483 5.50174e-12 Force max component initial, final = 0.841821 4.00045e-12 Final line search alpha, max atom move = 1 4.00045e-12 Iterations, force evaluations = 1463 2926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.999 | 21.999 | 21.999 | 0.0 | 90.69 Neigh | 0.41335 | 0.41335 | 0.41335 | 0.0 | 1.70 Comm | 0.53222 | 0.53222 | 0.53222 | 0.0 | 2.19 Output | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.00 Modify | 0.020341 | 0.020341 | 0.020341 | 0.0 | 0.08 Other | | 1.291 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 122 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 : 1035506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035506 -235.9728 -235.9728 -72.372331 -89.551636 154.32937 -281.89473 -235.9728 0 1035600 -235.97521 -235.97521 -0.89340633 -7.123367 2.8757612 1.5673868 -235.97521 0 1035700 -235.97525 -235.97525 1.2671019 0.79167977 1.1557409 1.853885 -235.97525 0 1035800 -235.97526 -235.97526 0.0026434732 0.004173453 0.047890754 -0.044133788 -235.97526 0 1035900 -235.97526 -235.97526 -0.15561515 -0.17462947 -0.26728083 -0.024935163 -235.97526 0 1036000 -235.97526 -235.97526 -0.055554045 -0.017784392 -0.073321948 -0.075555796 -235.97526 0 1036056 -235.97526 -235.97526 0.0005396958 -0.0070862874 -0.0030251338 0.011730509 -235.97526 0 Loop time of 11.6632 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 = -235.972798119 -235.975255332 -235.975255332 Force two-norm initial, final = 0.741963 3.62212e-05 Force max component initial, final = 0.61373 2.55431e-05 Final line search alpha, max atom move = 1 2.55431e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.081 | 10.081 | 10.081 | 0.0 | 86.44 Neigh | 0.7705 | 0.7705 | 0.7705 | 0.0 | 6.61 Comm | 0.33455 | 0.33455 | 0.33455 | 0.0 | 2.87 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.01 Other | | 0.4746 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 121 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 : 1036056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036056 -236.01875 -236.01875 -43.192553 -137.5875 174.25574 -166.2459 -236.01875 0 1036100 -236.01966 -236.01966 0.9243517 8.9275939 -2.805174 -3.3493648 -236.01966 0 1036200 -236.01971 -236.01971 -0.1716742 0.0076311926 -0.01212397 -0.51052983 -236.01971 0 1036300 -236.01971 -236.01971 -0.038623371 -0.23450472 0.10988478 0.0087498334 -236.01971 0 1036400 -236.01971 -236.01971 -0.12775959 -0.092645369 -0.11596378 -0.17466964 -236.01971 0 1036500 -236.01971 -236.01971 0.020941014 0.064954192 -0.0040981649 0.0019670154 -236.01971 0 1036600 -236.01971 -236.01971 0.012803938 -0.018469822 0.080636449 -0.023754814 -236.01971 0 1036700 -236.01971 -236.01971 -0.0010813918 -0.023290309 -0.013013423 0.033059556 -236.01971 0 1036800 -236.01971 -236.01971 -0.00011435934 -0.00040291471 -0.00025709153 0.00031692822 -236.01971 0 1036893 -236.01971 -236.01971 2.1030266e-07 -1.7028168e-06 2.3865651e-06 -5.284035e-08 -236.01971 0 Loop time of 17.1291 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.018754265 -236.019712206 -236.019712206 Force two-norm initial, final = 0.610643 2.66527e-08 Force max component initial, final = 0.379314 6.84046e-09 Final line search alpha, max atom move = 1 6.84046e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 88.94 Neigh | 0.61687 | 0.61687 | 0.61687 | 0.0 | 3.60 Comm | 0.35138 | 0.35138 | 0.35138 | 0.0 | 2.05 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0027821 | 0.0027821 | 0.0027821 | 0.0 | 0.02 Other | | 0.9228 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036893 -236.03376 -236.03376 -13.382957 -175.32212 187.39672 -52.223473 -236.03376 0 1036900 -236.03396 -236.03396 6.8860155 13.226683 -0.97829347 8.4096572 -236.03396 0 1037000 -236.034 -236.034 -0.32449376 -0.13506556 -0.32424397 -0.51417173 -236.034 0 1037100 -236.034 -236.034 -0.36623057 0.1783466 -0.55454268 -0.72249562 -236.034 0 1037200 -236.034 -236.034 -0.005502148 -0.10087533 0.052676167 0.03169272 -236.034 0 1037300 -236.034 -236.034 -0.14754136 -0.31561326 -0.032175135 -0.094835701 -236.034 0 1037400 -236.034 -236.034 0.0042154067 0.00061900567 0.012961952 -0.00093473723 -236.034 0 1037500 -236.034 -236.034 -0.0041458242 -0.00027837931 -0.0060569624 -0.006102131 -236.034 0 1037600 -236.034 -236.034 0.0022164125 0.0012570947 -0.0028200829 0.0082122256 -236.034 0 1037700 -236.034 -236.034 -2.0273886e-05 -0.00041190717 0.0010960085 -0.00074492302 -236.034 0 1037800 -236.034 -236.034 -0.00022017625 -0.00029401187 -0.00020678604 -0.00015973085 -236.034 0 1037900 -236.034 -236.034 -2.5791659e-06 8.5075227e-06 -2.6451153e-05 1.0206133e-05 -236.034 0 1038000 -236.034 -236.034 -2.4866687e-07 -2.6672819e-07 -2.2564889e-07 -2.5362353e-07 -236.034 0 1038041 -236.034 -236.034 5.8298034e-10 4.4962741e-09 -1.5644933e-09 -1.1828398e-09 -236.034 0 Loop time of 22.5028 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.03375923 -236.033998748 -236.033998748 Force two-norm initial, final = 0.570962 2.51754e-11 Force max component initial, final = 0.407875 9.789e-12 Final line search alpha, max atom move = 1 9.789e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.522 | 20.522 | 20.522 | 0.0 | 91.20 Neigh | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.73 Comm | 0.42788 | 0.42788 | 0.42788 | 0.0 | 1.90 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.00 Modify | 0.0032206 | 0.0032206 | 0.0032206 | 0.0 | 0.01 Other | | 1.383 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038041 -236.02229 -236.02229 12.075335 -200.27968 190.89416 45.61152 -236.02229 0 1038100 -236.02252 -236.02252 -0.31915091 0.74161801 -0.99922004 -0.69985069 -236.02252 0 1038200 -236.02252 -236.02252 0.10358295 0.083730894 0.04140058 0.18561737 -236.02252 0 1038300 -236.02252 -236.02252 -0.0022664901 -0.0064202635 -0.016726946 0.016347739 -236.02252 0 1038400 -236.02252 -236.02252 0.049876565 0.053956596 0.058082908 0.03759019 -236.02252 0 1038500 -236.02252 -236.02252 4.8428045e-05 0.0018683941 -8.5718882e-06 -0.0017145381 -236.02252 0 1038600 -236.02252 -236.02252 -3.8855302e-06 -2.3210989e-06 -5.426073e-06 -3.9094187e-06 -236.02252 0 1038700 -236.02252 -236.02252 -5.8593414e-09 -1.0887113e-08 -1.519227e-08 8.5013585e-09 -236.02252 0 1038800 -236.02252 -236.02252 8.3450421e-09 1.5625399e-08 7.4194289e-10 8.6677847e-09 -236.02252 0 1038880 -236.02252 -236.02252 -1.6852925e-10 1.8925857e-10 -1.1611781e-11 -6.8323455e-10 -236.02252 0 Loop time of 16.3976 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.022291709 -236.022523219 -236.022523219 Force two-norm initial, final = 0.610934 2.55556e-12 Force max component initial, final = 0.435902 1.48702e-12 Final line search alpha, max atom move = 1 1.48702e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.93 | 14.93 | 14.93 | 0.0 | 91.05 Neigh | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.89 Comm | 0.28192 | 0.28192 | 0.28192 | 0.0 | 1.72 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.035014 | 0.035014 | 0.035014 | 0.0 | 0.21 Other | | 1.004 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038880 -235.99176 -235.99176 30.392782 -208.83257 184.36505 115.64586 -235.99176 0 1038900 -235.99224 -235.99224 -7.808155 0.55437413 -5.1905898 -18.788249 -235.99224 0 1039000 -235.9923 -235.9923 -0.24483125 -1.1746214 1.0705858 -0.63045813 -235.9923 0 1039100 -235.9923 -235.9923 -0.19208003 -0.19461765 -0.18537428 -0.19624815 -235.9923 0 1039200 -235.9923 -235.9923 -0.081021553 -0.019774189 -0.095473056 -0.12781741 -235.9923 0 1039300 -235.9923 -235.9923 -0.051006271 -0.11316512 -0.011998628 -0.027855069 -235.9923 0 1039400 -235.9923 -235.9923 -0.0070428209 -0.0011433061 0.006805589 -0.026790746 -235.9923 0 1039500 -235.9923 -235.9923 -0.0052833421 -0.0072710359 -0.019800606 0.011221616 -235.9923 0 1039600 -235.9923 -235.9923 -0.0070142271 -0.0052753685 -0.0058972482 -0.0098700647 -235.9923 0 1039700 -235.9923 -235.9923 -1.4372842e-06 -2.72154e-06 -2.4066891e-06 8.1637656e-07 -235.9923 0 1039800 -235.9923 -235.9923 1.7633059e-08 1.135149e-08 2.1700515e-08 1.9847173e-08 -235.9923 0 1039880 -235.9923 -235.9923 1.8302101e-09 3.4729096e-10 4.8731361e-09 2.7020326e-10 -235.9923 0 Loop time of 19.7844 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.991757408 -235.992297716 -235.992297716 Force two-norm initial, final = 0.659562 1.17157e-11 Force max component initial, final = 0.454535 1.06041e-11 Final line search alpha, max atom move = 1 1.06041e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.997 | 17.997 | 17.997 | 0.0 | 90.96 Neigh | 0.29723 | 0.29723 | 0.29723 | 0.0 | 1.50 Comm | 0.51091 | 0.51091 | 0.51091 | 0.0 | 2.58 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.023355 | 0.023355 | 0.023355 | 0.0 | 0.12 Other | | 0.9557 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039880 -235.9504 -235.9504 42.649486 -201.72144 169.24524 160.42466 -235.9504 0 1039900 -235.95114 -235.95114 7.2012105 -0.81421513 12.764508 9.6533386 -235.95114 0 1040000 -235.95123 -235.95123 -1.7905249 -4.9889211 -0.29204671 -0.090606889 -235.95123 0 1040100 -235.95124 -235.95124 -0.11881157 0.13231761 -1.1206219 0.63186955 -235.95124 0 1040200 -235.95124 -235.95124 0.18673844 -0.25469286 0.42719119 0.38771699 -235.95124 0 1040300 -235.95124 -235.95124 -0.0061894257 -0.031565122 -0.0069026471 0.019899492 -235.95124 0 1040400 -235.95124 -235.95124 -0.024075712 -0.061868404 0.17631353 -0.18667227 -235.95124 0 1040500 -235.95124 -235.95124 -0.0066298528 -0.075663446 0.0087330632 0.047040824 -235.95124 0 1040600 -235.95124 -235.95124 0.0015814238 0.0020246211 0.0013917161 0.0013279342 -235.95124 0 1040700 -235.95124 -235.95124 -4.8229475e-05 7.0030671e-05 5.7280524e-06 -0.00022044715 -235.95124 0 1040800 -235.95124 -235.95124 -1.1449565e-06 -2.0173943e-05 -8.7411234e-06 2.5480197e-05 -235.95124 0 1040898 -235.95124 -235.95124 1.0216981e-08 -1.4533946e-08 6.136988e-08 -1.6184991e-08 -235.95124 0 Loop time of 20.4792 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.950397916 -235.951240734 -235.951240734 Force two-norm initial, final = 0.676615 2.42077e-10 Force max component initial, final = 0.439088 1.33563e-10 Final line search alpha, max atom move = 1 1.33563e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.123 | 18.123 | 18.123 | 0.0 | 88.50 Neigh | 0.72276 | 0.72276 | 0.72276 | 0.0 | 3.53 Comm | 0.46397 | 0.46397 | 0.46397 | 0.0 | 2.27 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.031361 | 0.031361 | 0.031361 | 0.0 | 0.15 Other | | 1.137 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1040898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040898 -235.90589 -235.90589 45.853325 -182.16536 146.70648 173.01885 -235.90589 0 1040900 -235.90605 -235.90605 9.7675209 26.54046 13.348944 -10.586841 -235.90605 0 1041000 -235.90681 -235.90681 1.8240893 4.7302196 0.64125358 0.10079458 -235.90681 0 1041100 -235.90681 -235.90681 0.49144039 0.41610595 0.65958443 0.39863078 -235.90681 0 1041200 -235.90682 -235.90682 0.096373655 -0.037221445 -0.058508442 0.38485085 -235.90682 0 1041300 -235.90682 -235.90682 0.062827014 0.085884367 0.047601172 0.054995505 -235.90682 0 1041400 -235.90682 -235.90682 0.028322574 0.044015555 0.026816096 0.014136072 -235.90682 0 1041500 -235.90682 -235.90682 0.0094930939 0.0031489484 0.0021080822 0.023222251 -235.90682 0 1041600 -235.90682 -235.90682 0.042597166 0.053326741 0.0530794 0.021385359 -235.90682 0 1041700 -235.90682 -235.90682 0.0047600152 0.0010456154 -0.0053577346 0.018592165 -235.90682 0 1041791 -235.90682 -235.90682 0.0085224305 0.028470289 -0.011924664 0.0090216667 -235.90682 0 Loop time of 17.7631 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.905892647 -235.906818014 -235.906818014 Force two-norm initial, final = 0.640081 7.15672e-05 Force max component initial, final = 0.39656 6.20027e-05 Final line search alpha, max atom move = 1 6.20027e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.845 | 15.845 | 15.845 | 0.0 | 89.20 Neigh | 0.5865 | 0.5865 | 0.5865 | 0.0 | 3.30 Comm | 0.37223 | 0.37223 | 0.37223 | 0.0 | 2.10 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0023532 | 0.0023532 | 0.0023532 | 0.0 | 0.01 Other | | 0.9565 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041791 -235.86451 -235.86451 43.174026 -151.74207 119.20365 162.0605 -235.86451 0 1041800 -235.8651 -235.8651 -52.957053 -123.47805 -31.213194 -4.1799177 -235.8651 0 1041900 -235.86529 -235.86529 -4.1976142 -3.8789586 -4.8347749 -3.8791091 -235.86529 0 1042000 -235.86529 -235.86529 -0.1079869 0.055363985 0.14808214 -0.52740684 -235.86529 0 1042100 -235.86529 -235.86529 0.061122171 -0.11005823 -0.090045912 0.38347066 -235.86529 0 1042200 -235.86529 -235.86529 0.010682632 -0.065318666 0.053390723 0.043975838 -235.86529 0 1042300 -235.86529 -235.86529 0.019390203 0.0092200789 0.022774519 0.026176013 -235.86529 0 1042400 -235.86529 -235.86529 -0.0013864264 -0.00032164324 0.0008573675 -0.0046950036 -235.86529 0 1042500 -235.86529 -235.86529 -0.00077382164 0.011909883 -0.011164566 -0.0030667821 -235.86529 0 1042600 -235.86529 -235.86529 3.169732e-06 2.6406375e-06 -8.0756314e-07 7.6761216e-06 -235.86529 0 1042700 -235.86529 -235.86529 -2.5521448e-09 -1.6171174e-08 9.1606189e-09 -6.4587868e-10 -235.86529 0 1042800 -235.86529 -235.86529 -6.4476009e-09 -3.4579992e-09 -4.6071445e-09 -1.1277659e-08 -235.86529 0 1042826 -235.86529 -235.86529 -7.9314434e-09 -3.4695652e-09 -8.7088819e-09 -1.1615883e-08 -235.86529 0 Loop time of 20.6819 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.864506993 -235.865293674 -235.865293674 Force two-norm initial, final = 0.555419 3.3686e-11 Force max component initial, final = 0.352832 2.52878e-11 Final line search alpha, max atom move = 1 2.52878e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 88.81 Neigh | 0.68055 | 0.68055 | 0.68055 | 0.0 | 3.29 Comm | 0.50062 | 0.50062 | 0.50062 | 0.0 | 2.42 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.00 Modify | 0.0029938 | 0.0029938 | 0.0029938 | 0.0 | 0.01 Other | | 1.129 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1042826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042826 -235.83089 -235.83089 34.457126 -117.3899 88.962587 131.79869 -235.83089 0 1042900 -235.8314 -235.8314 2.9610402 9.5698865 4.061921 -4.7486869 -235.8314 0 1043000 -235.83141 -235.83141 -0.22550195 -0.40486039 -0.51946821 0.24782276 -235.83141 0 1043100 -235.83141 -235.83141 -0.01890318 -0.06123423 0.053737738 -0.049213049 -235.83141 0 1043200 -235.83141 -235.83141 0.00036366054 0.0030196389 0.011640561 -0.013569218 -235.83141 0 1043300 -235.83141 -235.83141 2.3734874e-05 -3.9462223e-06 3.3595394e-05 4.155545e-05 -235.83141 0 1043400 -235.83141 -235.83141 -1.0109029e-06 -5.7910498e-06 -4.7000371e-06 7.4583782e-06 -235.83141 0 1043500 -235.83141 -235.83141 1.5288685e-08 1.6564659e-08 1.7674351e-08 1.1627044e-08 -235.83141 0 1043600 -235.83141 -235.83141 1.275456e-10 -5.7428303e-10 -2.8631904e-10 1.2432389e-09 -235.83141 0 1043610 -235.83141 -235.83141 9.9324752e-12 3.2179288e-10 9.981766e-10 -1.2901721e-09 -235.83141 0 Loop time of 15.5005 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 = -235.830894013 -235.831411239 -235.831411239 Force two-norm initial, final = 0.436132 4.44455e-12 Force max component initial, final = 0.286977 2.80904e-12 Final line search alpha, max atom move = 1 2.80904e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.949 | 13.949 | 13.949 | 0.0 | 89.99 Neigh | 0.42834 | 0.42834 | 0.42834 | 0.0 | 2.76 Comm | 0.20263 | 0.20263 | 0.20263 | 0.0 | 1.31 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 0.01 Other | | 0.918 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043610 -235.80814 -235.80814 23.690873 -75.936731 57.16341 89.84594 -235.80814 0 1043700 -235.80838 -235.80838 0.53981942 -0.12810385 0.20811084 1.5394513 -235.80838 0 1043800 -235.80838 -235.80838 -0.056537392 -0.48257391 -0.12541128 0.43837302 -235.80838 0 1043900 -235.80838 -235.80838 -0.060388716 -0.32113033 -0.27944371 0.41940789 -235.80838 0 1044000 -235.80838 -235.80838 -0.056852418 -0.14929768 -0.051355199 0.030095628 -235.80838 0 1044100 -235.80838 -235.80838 -0.011321764 -0.019093154 -0.0018850048 -0.012987133 -235.80838 0 1044200 -235.80838 -235.80838 -0.00027851745 -0.003050665 0.0011813127 0.0010338 -235.80838 0 1044300 -235.80838 -235.80838 0.001840723 0.0010791934 0.0022810858 0.0021618899 -235.80838 0 1044400 -235.80838 -235.80838 6.4574556e-08 1.1827942e-06 1.0498801e-06 -2.0389507e-06 -235.80838 0 1044500 -235.80838 -235.80838 6.9854951e-09 2.2731752e-09 3.8023788e-09 1.4880931e-08 -235.80838 0 1044513 -235.80838 -235.80838 -3.2617746e-10 -2.9110383e-10 -1.0899378e-09 4.0250925e-10 -235.80838 0 Loop time of 17.6638 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 = -235.808143522 -235.808384009 -235.808384009 Force two-norm initial, final = 0.288877 4.56329e-12 Force max component initial, final = 0.195646 2.37339e-12 Final line search alpha, max atom move = 1 2.37339e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 90.90 Neigh | 0.33755 | 0.33755 | 0.33755 | 0.0 | 1.91 Comm | 0.44228 | 0.44228 | 0.44228 | 0.0 | 2.50 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.11 Other | | 0.8083 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1044513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044513 -235.79812 -235.79812 9.9399266 -33.168021 24.043129 38.944672 -235.79812 0 1044600 -235.79817 -235.79817 -0.88908052 1.8510519 -1.9667162 -2.5515772 -235.79817 0 1044700 -235.79817 -235.79817 -0.024472013 0.05663708 0.12027976 -0.25033287 -235.79817 0 1044800 -235.79817 -235.79817 -0.24320621 -0.12731473 -0.26137851 -0.34092539 -235.79817 0 1044900 -235.79817 -235.79817 -0.11447492 -0.09294498 -0.10764695 -0.14283284 -235.79817 0 1045000 -235.79817 -235.79817 0.010707223 0.0045598209 0.016270932 0.011290916 -235.79817 0 1045100 -235.79817 -235.79817 0.0042462307 0.002871257 0.012659545 -0.0027921099 -235.79817 0 1045200 -235.79817 -235.79817 -0.00012185827 0.00055046438 -0.00030851249 -0.00060752669 -235.79817 0 1045250 -235.79817 -235.79817 0.00021371009 0.00013798996 0.00028994892 0.0002131914 -235.79817 0 Loop time of 14.3148 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 = -235.798121374 -235.798173096 -235.798173096 Force two-norm initial, final = 0.125137 9.22179e-07 Force max component initial, final = 0.0848099 6.31419e-07 Final line search alpha, max atom move = 1 6.31419e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.992 | 12.992 | 12.992 | 0.0 | 90.76 Neigh | 0.21264 | 0.21264 | 0.21264 | 0.0 | 1.49 Comm | 0.37343 | 0.37343 | 0.37343 | 0.0 | 2.61 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.01814 | 0.01814 | 0.01814 | 0.0 | 0.13 Other | | 0.7185 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045250 -235.80157 -235.80157 -3.530197 10.757325 -8.0871423 -13.260774 -235.80157 0 1045300 -235.80158 -235.80158 0.046473729 -0.24856604 0.45871316 -0.070725931 -235.80158 0 1045400 -235.80158 -235.80158 0.057145531 0.19197328 -0.13338775 0.11285107 -235.80158 0 1045500 -235.80158 -235.80158 0.058413598 0.23117934 0.021613125 -0.077551669 -235.80158 0 1045600 -235.80158 -235.80158 0.040699867 0.088426013 -0.04702299 0.080696578 -235.80158 0 1045700 -235.80158 -235.80158 -0.00014395623 -0.00258045 0.005386866 -0.0032382847 -235.80158 0 1045800 -235.80158 -235.80158 0.00011270455 0.00045077212 0.00040197952 -0.00051463798 -235.80158 0 1045900 -235.80158 -235.80158 -4.2198835e-07 3.328985e-06 -1.651832e-06 -2.943118e-06 -235.80158 0 1046000 -235.80158 -235.80158 5.3795271e-09 7.323048e-10 -5.6528194e-09 2.1059096e-08 -235.80158 0 1046026 -235.80158 -235.80158 1.0354781e-09 6.8881012e-09 2.7937091e-10 -4.0610379e-09 -235.80158 0 Loop time of 15.126 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.801573164 -235.801584497 -235.801584497 Force two-norm initial, final = 0.0424587 2.36415e-11 Force max component initial, final = 0.0288787 1.50002e-11 Final line search alpha, max atom move = 1 1.50002e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 91.29 Neigh | 0.079692 | 0.079692 | 0.079692 | 0.0 | 0.53 Comm | 0.31248 | 0.31248 | 0.31248 | 0.0 | 2.07 Output | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.11 Modify | 0.018623 | 0.018623 | 0.018623 | 0.0 | 0.12 Other | | 0.8896 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046026 -235.81822 -235.81822 -17.489672 53.162183 -40.368568 -65.26263 -235.81822 0 1046100 -235.81835 -235.81835 -1.7514714 -2.0376843 -2.9087594 -0.30797046 -235.81835 0 1046200 -235.81835 -235.81835 0.1194272 -0.015709379 0.060854101 0.31313688 -235.81835 0 1046300 -235.81835 -235.81835 -0.012884193 -0.18432093 -0.13750935 0.2831777 -235.81835 0 1046400 -235.81835 -235.81835 -0.079928778 -0.016572266 -0.00070620963 -0.22250786 -235.81835 0 1046500 -235.81835 -235.81835 0.0013213753 0.00097051011 0.0010158994 0.0019777165 -235.81835 0 1046517 -235.81835 -235.81835 0.00042638411 -0.0035321217 -0.00039519446 0.0052064685 -235.81835 0 Loop time of 9.8641 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.818222798 -235.818351464 -235.818351464 Force two-norm initial, final = 0.206269 1.40038e-05 Force max component initial, final = 0.142125 1.13386e-05 Final line search alpha, max atom move = 1 1.13386e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6638 | 8.6638 | 8.6638 | 0.0 | 87.83 Neigh | 0.3572 | 0.3572 | 0.3572 | 0.0 | 3.62 Comm | 0.24 | 0.24 | 0.24 | 0.0 | 2.43 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.01 Other | | 0.6015 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1046517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046517 -235.84676 -235.84676 -29.258179 93.855497 -70.943418 -110.68662 -235.84676 0 1046600 -235.84712 -235.84712 -0.11261609 0.32979766 -0.71634146 0.04869554 -235.84712 0 1046700 -235.84712 -235.84712 -0.85061296 -0.91381585 -0.31982688 -1.3181961 -235.84712 0 1046800 -235.84712 -235.84712 -0.0035258983 -0.15387013 -0.094362688 0.23765512 -235.84712 0 1046900 -235.84712 -235.84712 0.064974123 -0.051402738 0.10015057 0.14617454 -235.84712 0 1047000 -235.84712 -235.84712 -0.0010223673 -0.00054966886 -0.0022549677 -0.0002624654 -235.84712 0 1047025 -235.84712 -235.84712 0.007513749 0.010489032 0.0059777591 0.0060744562 -235.84712 0 Loop time of 10.0656 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 = -235.846757362 -235.847124351 -235.847124351 Force two-norm initial, final = 0.3566 2.94461e-05 Force max component initial, final = 0.241036 2.28365e-05 Final line search alpha, max atom move = 1 2.28365e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0048 | 9.0048 | 9.0048 | 0.0 | 89.46 Neigh | 0.31656 | 0.31656 | 0.31656 | 0.0 | 3.14 Comm | 0.21197 | 0.21197 | 0.21197 | 0.0 | 2.11 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.01 Other | | 0.5307 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1047025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047025 -235.88468 -235.88468 -38.627822 130.45795 -100.59579 -145.74563 -235.88468 0 1047100 -235.88531 -235.88531 9.2694049 1.3978161 14.572075 11.838323 -235.88531 0 1047200 -235.88533 -235.88533 -2.5049227 -2.4647454 2.6665116 -7.7165343 -235.88533 0 1047300 -235.88533 -235.88533 0.10861665 -0.082484476 0.21398224 0.19435218 -235.88533 0 1047400 -235.88533 -235.88533 -0.053101788 -0.16489315 -0.009324861 0.01491265 -235.88533 0 1047500 -235.88533 -235.88533 -0.010640098 -0.02686921 -0.0078397874 0.0027887037 -235.88533 0 1047600 -235.88533 -235.88533 -0.001986971 0.00014228082 -0.0031526266 -0.0029505672 -235.88533 0 1047700 -235.88533 -235.88533 -0.00022947086 2.256147e-05 -0.00051092204 -0.00020005201 -235.88533 0 1047800 -235.88533 -235.88533 2.4327921e-08 1.2752942e-08 1.3137106e-08 4.7093716e-08 -235.88533 0 1047805 -235.88533 -235.88533 3.5511245e-08 1.0293496e-07 7.0858547e-08 -6.7259775e-08 -235.88533 0 Loop time of 15.6443 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 = -235.884683078 -235.885329629 -235.885329629 Force two-norm initial, final = 0.485113 3.10611e-10 Force max component initial, final = 0.317358 2.24072e-10 Final line search alpha, max atom move = 1 2.24072e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 87.65 Neigh | 0.63772 | 0.63772 | 0.63772 | 0.0 | 4.08 Comm | 0.41258 | 0.41258 | 0.41258 | 0.0 | 2.64 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.01 Other | | 0.8799 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1047805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047805 -235.92817 -235.92817 -43.328884 162.44247 -127.92505 -164.50407 -235.92817 0 1047900 -235.92902 -235.92902 0.47013116 10.821471 0.25816372 -9.6692409 -235.92902 0 1048000 -235.92903 -235.92903 -0.064096822 -0.79633908 0.26235878 0.34168983 -235.92903 0 1048100 -235.92903 -235.92903 -0.30789146 -0.58487435 -0.2088648 -0.12993524 -235.92903 0 1048200 -235.92903 -235.92903 -0.0061380432 -0.041711347 0.037063226 -0.013766009 -235.92903 0 1048300 -235.92903 -235.92903 0.046572403 -0.049406707 0.12889122 0.060232696 -235.92903 0 1048400 -235.92903 -235.92903 -0.0037341591 0.017693692 0.006488704 -0.035384874 -235.92903 0 1048500 -235.92903 -235.92903 0.00076526363 0.004821063 -0.0073973808 0.0048721088 -235.92903 0 1048600 -235.92903 -235.92903 1.5564267e-06 1.8935422e-06 1.1977575e-06 1.5779806e-06 -235.92903 0 1048636 -235.92903 -235.92903 -1.7999137e-08 -2.2669808e-08 -1.4476757e-08 -1.6850845e-08 -235.92903 0 Loop time of 16.6008 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.928173319 -235.929028141 -235.929028141 Force two-norm initial, final = 0.58193 7.98776e-11 Force max component initial, final = 0.35817 4.93399e-11 Final line search alpha, max atom move = 1 4.93399e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.95 | 14.95 | 14.95 | 0.0 | 90.06 Neigh | 0.48314 | 0.48314 | 0.48314 | 0.0 | 2.91 Comm | 0.32243 | 0.32243 | 0.32243 | 0.0 | 1.94 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.01 Other | | 0.8419 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1048636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048636 -235.97185 -235.97185 -43.150678 186.81082 -152.48098 -163.78188 -235.97185 0 1048700 -235.97272 -235.97272 -0.68596362 1.7359875 -2.270496 -1.5233823 -235.97272 0 1048800 -235.97274 -235.97274 0.34640742 0.83290447 -0.24437115 0.45068894 -235.97274 0 1048900 -235.97274 -235.97274 0.014492323 0.27511761 -0.29003141 0.058390771 -235.97274 0 1049000 -235.97274 -235.97274 0.15481099 0.11034702 0.33355995 0.020525996 -235.97274 0 1049100 -235.97274 -235.97274 -0.00024591188 0.0045300343 -0.00067961894 -0.0045881511 -235.97274 0 1049200 -235.97274 -235.97274 -5.2313873e-06 -3.9196179e-05 4.09935e-06 1.9402667e-05 -235.97274 0 1049300 -235.97274 -235.97274 -1.1788371e-05 -1.9042123e-05 1.8370271e-06 -1.8160016e-05 -235.97274 0 1049400 -235.97274 -235.97274 -3.3665075e-10 -5.9454479e-10 1.858522e-09 -2.2739294e-09 -235.97274 0 1049409 -235.97274 -235.97274 -1.3485797e-07 -1.7375822e-07 -1.8627027e-07 -4.4545416e-08 -235.97274 0 Loop time of 15.4631 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 = -235.971854129 -235.972743239 -235.972743239 Force two-norm initial, final = 0.640632 5.66336e-10 Force max component initial, final = 0.406694 4.0557e-10 Final line search alpha, max atom move = 1 4.0557e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 89.60 Neigh | 0.55789 | 0.55789 | 0.55789 | 0.0 | 3.61 Comm | 0.28531 | 0.28531 | 0.28531 | 0.0 | 1.85 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0022931 | 0.0022931 | 0.0022931 | 0.0 | 0.01 Other | | 0.7629 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049409 -236.00888 -236.00888 -36.769658 200.82993 -172.33112 -138.80778 -236.00888 0 1049500 -236.00957 -236.00957 0.35833833 1.0206853 0.24163745 -0.18730774 -236.00957 0 1049600 -236.00958 -236.00958 -0.10187273 0.62929591 -0.83582132 -0.09909279 -236.00958 0 1049700 -236.00958 -236.00958 -0.26978758 -0.19601716 -0.33544126 -0.27790432 -236.00958 0 1049800 -236.00958 -236.00958 0.039964295 0.047712923 0.024773156 0.047406805 -236.00958 0 1049900 -236.00958 -236.00958 0.038463505 0.039499057 0.013346045 0.062545413 -236.00958 0 1049916 -236.00958 -236.00958 0.016144846 0.0087644717 0.026231655 0.013438411 -236.00958 0 Loop time of 10.2766 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.008883197 -236.009581073 -236.009581073 Force two-norm initial, final = 0.654713 6.88359e-05 Force max component initial, final = 0.437168 5.71124e-05 Final line search alpha, max atom move = 1 5.71124e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0864 | 9.0864 | 9.0864 | 0.0 | 88.42 Neigh | 0.43803 | 0.43803 | 0.43803 | 0.0 | 4.26 Comm | 0.2308 | 0.2308 | 0.2308 | 0.0 | 2.25 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.01 Other | | 0.5196 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1049916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049916 -236.03133 -236.03133 -21.135829 203.24332 -185.3029 -81.347908 -236.03133 0 1050000 -236.03168 -236.03168 -1.7056712 -1.8700741 2.1073899 -5.3543293 -236.03168 0 1050100 -236.03169 -236.03169 1.4462154 1.3889449 2.4076435 0.54205771 -236.03169 0 1050200 -236.03169 -236.03169 -0.0047332346 0.60233828 -0.06738661 -0.54915137 -236.03169 0 1050300 -236.03169 -236.03169 -0.9637851 -1.213631 -0.5317069 -1.1460174 -236.03169 0 1050400 -236.03169 -236.03169 -0.018284888 -0.012010034 -0.0092845932 -0.033560035 -236.03169 0 1050500 -236.03169 -236.03169 0.0010797899 -0.033222812 -0.013634907 0.050097089 -236.03169 0 1050600 -236.03169 -236.03169 0.00041843706 0.0005372387 0.00046168096 0.00025639151 -236.03169 0 1050700 -236.03169 -236.03169 -4.5263906e-07 -5.026618e-07 -3.6154828e-07 -4.937071e-07 -236.03169 0 1050714 -236.03169 -236.03169 -5.3923438e-09 -1.2088019e-08 -1.7212765e-09 -2.367736e-09 -236.03169 0 Loop time of 15.7774 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 = -236.031330238 -236.031690943 -236.031690943 Force two-norm initial, final = 0.625961 2.20166e-10 Force max component initial, final = 0.442382 4.73782e-11 Final line search alpha, max atom move = 1 4.73782e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.255 | 14.255 | 14.255 | 0.0 | 90.35 Neigh | 0.33029 | 0.33029 | 0.33029 | 0.0 | 2.09 Comm | 0.34592 | 0.34592 | 0.34592 | 0.0 | 2.19 Output | 0.01671 | 0.01671 | 0.01671 | 0.0 | 0.11 Modify | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.01 Other | | 0.8275 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1050714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050714 -236.03118 -236.03118 0.14556454 190.18979 -190.4212 0.66810533 -236.03118 0 1050800 -236.03135 -236.03135 0.13784191 -1.3902741 2.4195419 -0.61574205 -236.03135 0 1050900 -236.03135 -236.03135 -0.52005811 -0.14732567 -1.1899793 -0.22286934 -236.03135 0 1051000 -236.03135 -236.03135 0.04926296 -0.30124193 0.15664188 0.29238893 -236.03135 0 1051100 -236.03135 -236.03135 -0.044815319 -0.047217586 0.32875943 -0.4159878 -236.03135 0 1051200 -236.03135 -236.03135 0.027904162 0.020407057 -0.010440814 0.073746242 -236.03135 0 1051300 -236.03135 -236.03135 0.038466648 0.038315443 0.068916365 0.0081681342 -236.03135 0 1051400 -236.03135 -236.03135 0.056524438 0.05809226 0.13004534 -0.018564285 -236.03135 0 1051500 -236.03135 -236.03135 0.0089719404 0.040584901 -0.0055770562 -0.0080920231 -236.03135 0 1051600 -236.03135 -236.03135 0.0014759489 0.000995305 0.0013599602 0.0020725814 -236.03135 0 1051700 -236.03135 -236.03135 4.0040547e-08 -3.739813e-07 1.5360267e-07 3.4050028e-07 -236.03135 0 1051788 -236.03135 -236.03135 -2.4528792e-06 -1.2911286e-06 -1.7234002e-06 -4.3441089e-06 -236.03135 0 Loop time of 21.2197 on 1 procs for 1074 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 = -236.031180567 -236.031350042 -236.031350042 Force two-norm initial, final = 0.585966 1.0581e-08 Force max component initial, final = 0.414452 9.45486e-09 Final line search alpha, max atom move = 1 9.45486e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 92.51 Neigh | 0.068897 | 0.068897 | 0.068897 | 0.0 | 0.32 Comm | 0.51376 | 0.51376 | 0.51376 | 0.0 | 2.42 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.0031655 | 0.0031655 | 0.0031655 | 0.0 | 0.01 Other | | 1.004 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051788 -236.0021 -236.0021 29.31732 162.22365 -186.28436 112.01267 -236.0021 0 1051800 -236.00251 -236.00251 6.9711038 -0.052208505 4.1783525 16.787167 -236.00251 0 1051900 -236.0026 -236.0026 0.37573846 -0.16196192 0.66918939 0.6199879 -236.0026 0 1052000 -236.0026 -236.0026 -0.24190058 -0.41651667 -0.23745318 -0.071731886 -236.0026 0 1052100 -236.0026 -236.0026 -0.024511319 -0.15073606 0.013680372 0.063521729 -236.0026 0 1052200 -236.0026 -236.0026 -0.047450095 -0.1734524 -0.032640778 0.06374289 -236.0026 0 1052300 -236.0026 -236.0026 -0.0026819564 0.010657482 -0.046892454 0.028189102 -236.0026 0 1052400 -236.0026 -236.0026 -0.00095652898 0.0057556621 0.007383611 -0.01600886 -236.0026 0 1052500 -236.0026 -236.0026 -0.00027207158 0.0030248775 0.0036158181 -0.0074569103 -236.0026 0 1052600 -236.0026 -236.0026 -4.8278049e-07 8.9171614e-07 1.0058241e-06 -3.3458817e-06 -236.0026 0 1052700 -236.0026 -236.0026 -5.0598359e-10 -1.1897798e-09 -8.8710347e-10 5.5893254e-10 -236.0026 0 1052800 -236.0026 -236.0026 -1.4607928e-09 -4.0537485e-09 -2.1104257e-09 1.7817958e-09 -236.0026 0 1052811 -236.0026 -236.0026 -1.391711e-09 -2.788569e-09 -2.4365443e-09 1.0499802e-09 -236.0026 0 Loop time of 20.2685 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.002096438 -236.002599436 -236.002599436 Force two-norm initial, final = 0.593645 8.59234e-12 Force max component initial, final = 0.405443 6.06803e-12 Final line search alpha, max atom move = 1 6.06803e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.332 | 18.332 | 18.332 | 0.0 | 90.45 Neigh | 0.29817 | 0.29817 | 0.29817 | 0.0 | 1.47 Comm | 0.46995 | 0.46995 | 0.46995 | 0.0 | 2.32 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.019202 | 0.019202 | 0.019202 | 0.0 | 0.09 Other | | 1.148 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1052811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052811 -235.94123 -235.94123 60.549034 120.43413 -173.44884 234.66181 -235.94123 0 1052900 -235.94287 -235.94287 -22.619184 -24.928713 -8.1316851 -34.797155 -235.94287 0 1053000 -235.9429 -235.9429 0.13037912 0.63682489 0.086930282 -0.33261781 -235.9429 0 1053100 -235.9429 -235.9429 -0.075081705 -0.07677783 -0.08904658 -0.059420704 -235.9429 0 1053200 -235.9429 -235.9429 -0.093237184 0.128905 -0.23085108 -0.17776546 -235.9429 0 1053300 -235.9429 -235.9429 -0.073788802 -0.097230261 -0.094886781 -0.029249364 -235.9429 0 1053400 -235.9429 -235.9429 0.0049150984 0.087917278 -0.096011799 0.022839817 -235.9429 0 1053500 -235.9429 -235.9429 0.045335553 0.048912711 0.040983864 0.046110084 -235.9429 0 1053600 -235.9429 -235.9429 -0.043180406 -0.061817019 -0.047867019 -0.019857182 -235.9429 0 1053700 -235.9429 -235.9429 0.0038233383 0.042922796 0.0087546451 -0.040207426 -235.9429 0 1053800 -235.9429 -235.9429 0.047066683 0.011848558 0.055081621 0.07426987 -235.9429 0 1053837 -235.9429 -235.9429 -0.010502652 -0.020730814 -0.0054117506 -0.0053653918 -235.9429 0 Loop time of 20.568 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.941231996 -235.942899626 -235.942899626 Force two-norm initial, final = 0.698929 6.12983e-05 Force max component initial, final = 0.51077 4.51222e-05 Final line search alpha, max atom move = 1 4.51222e-05 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.348 | 18.348 | 18.348 | 0.0 | 89.21 Neigh | 0.59912 | 0.59912 | 0.59912 | 0.0 | 2.91 Comm | 0.62454 | 0.62454 | 0.62454 | 0.0 | 3.04 Output | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.00 Modify | 0.0028372 | 0.0028372 | 0.0028372 | 0.0 | 0.01 Other | | 0.9925 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053837 -235.8504 -235.8504 91.565617 70.219972 -153.67899 358.15587 -235.8504 0 1053900 -235.85389 -235.85389 1.7292629 3.1054902 -0.62939306 2.7116915 -235.85389 0 1054000 -235.85398 -235.85398 -0.59105732 0.42363568 1.0389437 -3.2357514 -235.85398 0 1054100 -235.85399 -235.85399 -2.5070374 -2.8924923 -1.4428334 -3.1857866 -235.85399 0 1054200 -235.85399 -235.85399 -0.00401505 -0.048392115 -0.021369867 0.057716832 -235.85399 0 1054300 -235.85399 -235.85399 0.049791194 -0.019811751 -0.11835642 0.28754176 -235.85399 0 1054400 -235.85399 -235.85399 0.10594749 0.15017232 0.36878323 -0.20111308 -235.85399 0 1054500 -235.85399 -235.85399 -0.007149031 -0.017427517 -0.038210969 0.034191393 -235.85399 0 1054600 -235.85399 -235.85399 0.0035397937 0.0051758198 0.0058010977 -0.00035753655 -235.85399 0 1054700 -235.85399 -235.85399 0.0086565397 0.0080961285 0.0034830074 0.014390483 -235.85399 0 1054800 -235.85399 -235.85399 0.0078362705 0.011210858 0.0011071682 0.011190785 -235.85399 0 1054900 -235.85399 -235.85399 0.0050780446 -0.0050781204 -0.016550274 0.036862529 -235.85399 0 1055000 -235.85399 -235.85399 5.6487596e-05 -2.392148e-05 0.00012040571 7.2978559e-05 -235.85399 0 1055100 -235.85399 -235.85399 2.8853562e-07 3.6135608e-07 -7.5942032e-07 1.2636711e-06 -235.85399 0 1055192 -235.85399 -235.85399 3.4196392e-09 4.7833014e-09 2.7614207e-09 2.7141957e-09 -235.85399 0 Loop time of 27.3149 on 1 procs for 1355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.850397956 -235.853989049 -235.853989049 Force two-norm initial, final = 0.883366 2.08468e-11 Force max component initial, final = 0.77968 1.04147e-11 Final line search alpha, max atom move = 1 1.04147e-11 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.273 | 24.273 | 24.273 | 0.0 | 88.86 Neigh | 0.91848 | 0.91848 | 0.91848 | 0.0 | 3.36 Comm | 0.54577 | 0.54577 | 0.54577 | 0.0 | 2.00 Output | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.00 Modify | 0.0040004 | 0.0040004 | 0.0040004 | 0.0 | 0.01 Other | | 1.573 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 127 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 : 1055192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055192 -235.73561 -235.73561 117.53919 16.679714 -130.12498 466.06283 -235.73561 0 1055200 -235.73947 -235.73947 39.6797 94.89447 -16.227761 40.372392 -235.73947 0 1055300 -235.7413 -235.7413 -21.447342 -5.832813 -45.486022 -13.02319 -235.7413 0 1055400 -235.74137 -235.74137 0.52714149 4.6546855 -2.1734857 -0.89977537 -235.74137 0 1055500 -235.74138 -235.74138 0.43952814 -0.13978267 0.20305435 1.2553127 -235.74138 0 1055600 -235.74138 -235.74138 -0.075973705 0.083620482 0.098002835 -0.40954443 -235.74138 0 1055700 -235.74138 -235.74138 -0.0097161421 -0.42438519 0.080576878 0.31465989 -235.74138 0 1055800 -235.74138 -235.74138 0.10883426 -0.011241234 0.22538753 0.11235649 -235.74138 0 1055900 -235.74138 -235.74138 -0.0012296581 0.0077405866 0.0018531957 -0.013282757 -235.74138 0 1056000 -235.74138 -235.74138 0.00049082961 0.0037199122 0.00047260585 -0.0027200292 -235.74138 0 1056028 -235.74138 -235.74138 -0.0085776983 -0.0089098171 -0.010750618 -0.0060726601 -235.74138 0 Loop time of 17.6537 on 1 procs for 836 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.735607577 -235.741382106 -235.741382106 Force two-norm initial, final = 1.08297 3.3196e-05 Force max component initial, final = 1.01481 2.34186e-05 Final line search alpha, max atom move = 1 2.34186e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.118 | 15.118 | 15.118 | 0.0 | 85.64 Neigh | 1.2592 | 1.2592 | 1.2592 | 0.0 | 7.13 Comm | 0.43406 | 0.43406 | 0.43406 | 0.0 | 2.46 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.01 Other | | 0.8394 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056028 -235.60531 -235.60531 136.56241 -32.08226 -105.38027 547.14975 -235.60531 0 1056100 -235.61277 -235.61277 13.613386 24.042584 12.559948 4.2376267 -235.61277 0 1056200 -235.61292 -235.61292 2.1171628 1.727424 2.5340724 2.089992 -235.61292 0 1056300 -235.61292 -235.61292 -0.12146585 0.69463771 -1.3195372 0.26050195 -235.61292 0 1056400 -235.61292 -235.61292 -0.10711551 -0.25539395 0.12060731 -0.18655988 -235.61292 0 1056500 -235.61292 -235.61292 0.0068430818 0.035575277 -0.073406373 0.058360342 -235.61292 0 1056600 -235.61292 -235.61292 -0.066494286 0.055907989 -0.10667705 -0.14871379 -235.61292 0 1056700 -235.61292 -235.61292 -0.0048767145 -0.013498929 -0.0012776961 0.00014648199 -235.61292 0 1056800 -235.61292 -235.61292 -0.029475177 -0.021379895 -0.041200252 -0.025845384 -235.61292 0 1056900 -235.61292 -235.61292 -0.000274849 -0.00034961449 -0.0001043833 -0.00037054922 -235.61292 0 1056973 -235.61292 -235.61292 1.2771515e-05 6.9769579e-06 2.295606e-05 8.3815274e-06 -235.61292 0 Loop time of 19.3775 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.605313617 -235.612921477 -235.612921477 Force two-norm initial, final = 1.24904 5.56132e-08 Force max component initial, final = 1.19171 5.00202e-08 Final line search alpha, max atom move = 1 5.00202e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 86.90 Neigh | 1.0127 | 1.0127 | 1.0127 | 0.0 | 5.23 Comm | 0.37584 | 0.37584 | 0.37584 | 0.0 | 1.94 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.018898 | 0.018898 | 0.018898 | 0.0 | 0.10 Other | | 1.13 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 140 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 : 1056973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056973 -235.46827 -235.46827 147.31823 -70.533953 -81.909766 594.3984 -235.46827 0 1057000 -235.47591 -235.47591 -17.790997 -23.502993 3.3234401 -33.193437 -235.47591 0 1057100 -235.47692 -235.47692 4.1088131 8.4195154 8.6611442 -4.7542204 -235.47692 0 1057200 -235.47694 -235.47694 0.83923083 3.0403307 -1.7918399 1.2692017 -235.47694 0 1057300 -235.47694 -235.47694 -0.29376999 -0.07619376 -0.37696769 -0.42814853 -235.47694 0 1057400 -235.47694 -235.47694 -0.11661452 -0.021774784 -0.087892328 -0.24017644 -235.47694 0 1057500 -235.47694 -235.47694 -0.053135235 -0.23580385 -0.016042834 0.09244098 -235.47694 0 1057600 -235.47694 -235.47694 -0.048602875 -0.1082289 0.051345312 -0.088925037 -235.47694 0 1057700 -235.47694 -235.47694 0.00056467779 -0.00090151271 -0.00047946157 0.0030750077 -235.47694 0 1057760 -235.47694 -235.47694 -8.4322824e-05 0.0027611721 0.0011038006 -0.0041179412 -235.47694 0 Loop time of 16.413 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468270228 -235.476937326 -235.476937326 Force two-norm initial, final = 1.35181 1.65049e-05 Force max component initial, final = 1.29507 8.9704e-06 Final line search alpha, max atom move = 1 8.9704e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.249 | 14.249 | 14.249 | 0.0 | 86.82 Neigh | 0.99666 | 0.99666 | 0.99666 | 0.0 | 6.07 Comm | 0.25904 | 0.25904 | 0.25904 | 0.0 | 1.58 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 0.01 Other | | 0.9055 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 149 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 : 1057760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057760 -235.33212 -235.33212 149.31091 -98.060353 -62.727771 608.72086 -235.33212 0 1057800 -235.34047 -235.34047 -27.101443 20.728903 -40.885349 -61.147883 -235.34047 0 1057900 -235.34091 -235.34091 -0.80159554 -1.9814537 0.28965599 -0.71298894 -235.34091 0 1058000 -235.34091 -235.34091 0.25334951 1.3545205 -0.64822358 0.053751636 -235.34091 0 1058100 -235.34091 -235.34091 0.099479782 -0.46847037 0.88581387 -0.11890415 -235.34091 0 1058200 -235.34091 -235.34091 -0.00149308 0.001375494 -0.029920956 0.024066222 -235.34091 0 1058300 -235.34091 -235.34091 -7.6295184e-06 -9.6796489e-09 -0.00012727494 0.00010439607 -235.34091 0 1058400 -235.34091 -235.34091 -1.8619302e-07 -8.0038374e-07 -2.3495468e-06 2.5913515e-06 -235.34091 0 1058484 -235.34091 -235.34091 4.6669286e-08 4.6020322e-08 3.4873525e-08 5.9114012e-08 -235.34091 0 Loop time of 15.0478 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 = -235.332123615 -235.340912396 -235.340912396 Force two-norm initial, final = 1.38613 2.74916e-10 Force max component initial, final = 1.3268 1.28826e-10 Final line search alpha, max atom move = 1 1.28826e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.135 | 13.135 | 13.135 | 0.0 | 87.29 Neigh | 0.82348 | 0.82348 | 0.82348 | 0.0 | 5.47 Comm | 0.32509 | 0.32509 | 0.32509 | 0.0 | 2.16 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.01835 | 0.01835 | 0.01835 | 0.0 | 0.12 Other | | 0.7453 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 128 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 : 1058484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058484 -235.20271 -235.20271 144.44343 -113.6232 -46.640952 593.59444 -235.20271 0 1058500 -235.20954 -235.20954 13.912375 -0.17669036 21.348072 20.565743 -235.20954 0 1058600 -235.21083 -235.21083 1.0941799 0.75407367 1.3249225 1.2035434 -235.21083 0 1058700 -235.21086 -235.21086 0.44459262 -0.02118473 1.2558301 0.099132523 -235.21086 0 1058800 -235.21086 -235.21086 -0.25778572 0.32842878 -1.3580296 0.25624365 -235.21086 0 1058900 -235.21086 -235.21086 -0.021920021 -0.11648561 0.0066904395 0.044035103 -235.21086 0 1059000 -235.21086 -235.21086 -0.10875207 -0.1288594 -0.052800239 -0.14459657 -235.21086 0 1059100 -235.21086 -235.21086 -0.016175372 0.0086070598 0.018354893 -0.07548807 -235.21086 0 1059200 -235.21086 -235.21086 0.13961827 0.39377778 -0.28576931 0.31084633 -235.21086 0 1059286 -235.21086 -235.21086 0.0050513028 0.0060598385 0.0082654744 0.00082859548 -235.21086 0 Loop time of 16.4472 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 = -235.202708642 -235.210858726 -235.210858726 Force two-norm initial, final = 1.35522 2.36045e-05 Force max component initial, final = 1.29437 1.80298e-05 Final line search alpha, max atom move = 1 1.80298e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 87.53 Neigh | 0.8691 | 0.8691 | 0.8691 | 0.0 | 5.28 Comm | 0.41141 | 0.41141 | 0.41141 | 0.0 | 2.50 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.01 Other | | 0.7674 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059286 -235.20584 -235.20584 5.1063372 0.25861683 -6.9302518 21.990647 -235.20584 0 1059300 -235.20584 -235.20584 0.20799788 0.15832874 1.0735396 -0.60787471 -235.20584 0 1059400 -235.20585 -235.20585 0.13589585 0.32086133 -0.026695551 0.11352177 -235.20585 0 1059500 -235.20585 -235.20585 0.16724329 0.053847199 0.1388882 0.30899446 -235.20585 0 1059600 -235.20585 -235.20585 0.18259411 0.044831925 0.27148562 0.23146478 -235.20585 0 1059700 -235.20585 -235.20585 0.0074478513 -0.035447355 0.014493107 0.043297802 -235.20585 0 1059800 -235.20585 -235.20585 0.00051613363 -0.007819185 0.0035032485 0.0058643374 -235.20585 0 1059900 -235.20585 -235.20585 0.00042502251 0.00017799152 0.00060246252 0.00049461348 -235.20585 0 1060000 -235.20585 -235.20585 1.1203667e-08 1.5069424e-06 1.675266e-06 -3.1485974e-06 -235.20585 0 1060090 -235.20585 -235.20585 7.6805554e-09 1.1222362e-08 7.4300922e-09 4.3892115e-09 -235.20585 0 Loop time of 15.6209 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20583507 -235.205846851 -235.205846851 Force two-norm initial, final = 0.0514797 5.01643e-11 Force max component initial, final = 0.0479718 2.44815e-11 Final line search alpha, max atom move = 1 2.44815e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.362 | 14.362 | 14.362 | 0.0 | 91.94 Neigh | 0.026999 | 0.026999 | 0.026999 | 0.0 | 0.17 Comm | 0.2763 | 0.2763 | 0.2763 | 0.0 | 1.77 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.018415 | 0.018415 | 0.018415 | 0.0 | 0.12 Other | | 0.937 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060090 -235.07881 -235.07881 134.77012 -117.9114 -35.041519 557.26329 -235.07881 0 1060100 -235.08435 -235.08435 -68.803262 -93.38105 6.0723759 -119.10111 -235.08435 0 1060200 -235.0858 -235.0858 12.66256 23.646061 -0.82703462 15.168653 -235.0858 0 1060300 -235.08585 -235.08585 -0.39016419 -0.64484605 -0.3617283 -0.16391822 -235.08585 0 1060400 -235.08585 -235.08585 -0.016886128 -0.29817736 0.42055954 -0.17304056 -235.08585 0 1060500 -235.08585 -235.08585 -0.092942293 -0.17346472 0.39362255 -0.49898471 -235.08585 0 1060600 -235.08585 -235.08585 -0.045355405 -0.15774318 0.022538552 -0.00086158816 -235.08585 0 1060700 -235.08585 -235.08585 -0.0051767403 -0.012391696 -0.010649396 0.0075108712 -235.08585 0 1060784 -235.08585 -235.08585 -0.012926161 -0.015729632 -0.008171052 -0.014877798 -235.08585 0 Loop time of 14.2556 on 1 procs for 694 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.078810746 -235.085849472 -235.085849472 Force two-norm initial, final = 1.27545 6.31218e-05 Force max component initial, final = 1.21567 3.4334e-05 Final line search alpha, max atom move = 1 3.4334e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.336 | 12.336 | 12.336 | 0.0 | 86.54 Neigh | 0.76629 | 0.76629 | 0.76629 | 0.0 | 5.38 Comm | 0.29444 | 0.29444 | 0.29444 | 0.0 | 2.07 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 0.01 Other | | 0.8561 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 1060784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060784 -234.97382 -234.97382 121.85779 -113.71035 -24.368635 503.65235 -234.97382 0 1060800 -234.97854 -234.97854 13.822336 9.4668838 22.062617 9.9375068 -234.97854 0 1060900 -234.97941 -234.97941 -0.069275429 -0.42305758 2.0761679 -1.8609366 -234.97941 0 1061000 -234.97945 -234.97945 -0.044621525 -0.27416853 0.53132443 -0.39102047 -234.97945 0 1061100 -234.97945 -234.97945 -0.35824502 -0.56666177 -0.11714443 -0.39092887 -234.97945 0 1061200 -234.97945 -234.97945 -0.033700472 0.20266912 -0.13469265 -0.16907788 -234.97945 0 1061300 -234.97945 -234.97945 -0.001512923 0.010172909 -0.0044815326 -0.010230145 -234.97945 0 1061370 -234.97945 -234.97945 -0.0002727767 -0.00032148826 -0.00027443189 -0.00022240996 -234.97945 0 Loop time of 12.2086 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 = -234.973815095 -234.979447323 -234.979447323 Force two-norm initial, final = 1.15472 1.60518e-06 Force max component initial, final = 1.09916 7.01979e-07 Final line search alpha, max atom move = 1 7.01979e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 85.23 Neigh | 0.76567 | 0.76567 | 0.76567 | 0.0 | 6.27 Comm | 0.3807 | 0.3807 | 0.3807 | 0.0 | 3.12 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0015845 | 0.0015845 | 0.0015845 | 0.0 | 0.01 Other | | 0.6553 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061370 -234.88435 -234.88435 103.93931 -103.63095 -18.008417 433.45729 -234.88435 0 1061400 -234.88822 -234.88822 -2.6371108 -1.3876071 -5.0391637 -1.4845615 -234.88822 0 1061500 -234.8885 -234.8885 0.25886782 0.064443373 0.78416402 -0.072003946 -234.8885 0 1061600 -234.88851 -234.88851 0.041893458 -0.21561766 0.29091212 0.050385914 -234.88851 0 1061700 -234.88851 -234.88851 0.012305657 0.050295126 -0.019885444 0.0065072883 -234.88851 0 1061800 -234.88851 -234.88851 0.021085326 0.010920819 0.019359076 0.032976082 -234.88851 0 1061900 -234.88851 -234.88851 0.00026591832 0.00047651107 0.00035813847 -3.6894589e-05 -234.88851 0 1062000 -234.88851 -234.88851 -1.0561683e-08 -5.0105163e-07 7.8949459e-07 -3.2012802e-07 -234.88851 0 1062100 -234.88851 -234.88851 1.876534e-09 -1.848724e-08 4.5112939e-09 1.9605548e-08 -234.88851 0 1062147 -234.88851 -234.88851 1.4078031e-09 9.661869e-10 2.8664814e-09 3.9074118e-10 -234.88851 0 Loop time of 15.8396 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.884353536 -234.888514496 -234.888514496 Force two-norm initial, final = 0.996328 1.59964e-11 Force max component initial, final = 0.946321 6.25974e-12 Final line search alpha, max atom move = 1 6.25974e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.934 | 13.934 | 13.934 | 0.0 | 87.97 Neigh | 0.64705 | 0.64705 | 0.64705 | 0.0 | 4.09 Comm | 0.36378 | 0.36378 | 0.36378 | 0.0 | 2.30 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 0.01 Other | | 0.8919 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062147 -234.81135 -234.81135 84.122718 -90.033914 -12.759674 355.16174 -234.81135 0 1062200 -234.81405 -234.81405 -35.190127 -55.876651 -7.0892306 -42.604499 -234.81405 0 1062300 -234.81415 -234.81415 -0.062213767 0.024887571 -0.32319443 0.11166555 -234.81415 0 1062400 -234.81415 -234.81415 -0.28119566 -0.4198342 0.40346776 -0.82722052 -234.81415 0 1062500 -234.81415 -234.81415 -0.13113732 -0.48994746 0.52846318 -0.43192768 -234.81415 0 1062600 -234.81415 -234.81415 -0.029428379 -0.045996561 -0.01362502 -0.028663555 -234.81415 0 1062700 -234.81415 -234.81415 4.4117607e-05 0.00019901256 -0.0007542856 0.00068762586 -234.81415 0 1062800 -234.81415 -234.81415 0.00013499666 0.00034395072 -5.5160529e-05 0.00011619979 -234.81415 0 1062900 -234.81415 -234.81415 1.4315997e-06 -1.2616207e-06 2.4933878e-08 5.5314859e-06 -234.81415 0 1063000 -234.81415 -234.81415 -6.4752168e-11 -3.1493594e-09 7.9306513e-09 -4.9755484e-09 -234.81415 0 1063054 -234.81415 -234.81415 1.0877291e-09 1.7481613e-09 -1.3765103e-09 2.8915363e-09 -234.81415 0 Loop time of 18.3047 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.811351692 -234.814147862 -234.814147862 Force two-norm initial, final = 0.81893 1.34823e-11 Force max component initial, final = 0.775643 6.31459e-12 Final line search alpha, max atom move = 1 6.31459e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.198 | 16.198 | 16.198 | 0.0 | 88.49 Neigh | 0.75658 | 0.75658 | 0.75658 | 0.0 | 4.13 Comm | 0.34374 | 0.34374 | 0.34374 | 0.0 | 1.88 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 0.01 Other | | 1.003 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1063054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063054 -234.75529 -234.75529 65.069054 -70.555859 -8.3910435 274.15406 -234.75529 0 1063100 -234.75688 -234.75688 0.26068404 18.543196 -6.3812722 -11.379871 -234.75688 0 1063200 -234.75696 -234.75696 -3.9093829 -4.2540232 -4.6457519 -2.8283735 -234.75696 0 1063300 -234.75696 -234.75696 0.035344284 0.050549636 -0.051299251 0.10678247 -234.75696 0 1063400 -234.75696 -234.75696 -0.14672279 -0.062767447 -0.24162126 -0.13577967 -234.75696 0 1063475 -234.75696 -234.75696 0.0021817154 -0.0061788058 0.013087981 -0.00036402909 -234.75696 0 Loop time of 8.75198 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.755288055 -234.756956905 -234.756956905 Force two-norm initial, final = 0.632609 3.53196e-05 Force max component initial, final = 0.598893 2.85957e-05 Final line search alpha, max atom move = 1 2.85957e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7109 | 7.7109 | 7.7109 | 0.0 | 88.10 Neigh | 0.42983 | 0.42983 | 0.42983 | 0.0 | 4.91 Comm | 0.20001 | 0.20001 | 0.20001 | 0.0 | 2.29 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.02 Other | | 0.4097 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063475 -234.71645 -234.71645 45.133367 -50.035377 -5.0110052 190.44648 -234.71645 0 1063500 -234.71719 -234.71719 -16.351147 -26.455696 26.619936 -49.217681 -234.71719 0 1063600 -234.71726 -234.71726 -3.201192 -1.8679049 -3.010862 -4.7248089 -234.71726 0 1063700 -234.71727 -234.71727 -0.08406632 -0.12934871 -0.06368028 -0.059169971 -234.71727 0 1063800 -234.71727 -234.71727 -0.37072033 -0.30291829 -0.58007098 -0.22917171 -234.71727 0 1063900 -234.71727 -234.71727 0.041285881 0.0093101241 -0.012008554 0.12655607 -234.71727 0 1064000 -234.71727 -234.71727 0.0044999673 0.0090503095 0.002731089 0.0017185034 -234.71727 0 1064100 -234.71727 -234.71727 0.00018751376 -0.00026479743 0.0002950204 0.0005323183 -234.71727 0 1064200 -234.71727 -234.71727 -4.2624431e-05 -2.9235986e-05 -5.730123e-05 -4.1336078e-05 -234.71727 0 1064220 -234.71727 -234.71727 -1.1981963e-06 -5.050687e-07 -1.5520566e-06 -1.5374637e-06 -234.71727 0 Loop time of 15.0638 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.716452398 -234.717265854 -234.717265854 Force two-norm initial, final = 0.440011 1.11504e-07 Force max component initial, final = 0.416122 2.77412e-08 Final line search alpha, max atom move = 1 2.77412e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.428 | 13.428 | 13.428 | 0.0 | 89.14 Neigh | 0.49676 | 0.49676 | 0.49676 | 0.0 | 3.30 Comm | 0.36561 | 0.36561 | 0.36561 | 0.0 | 2.43 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0021985 | 0.0021985 | 0.0021985 | 0.0 | 0.01 Other | | 0.7711 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1064220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064220 -234.69495 -234.69495 24.765047 -28.138064 -2.6945222 105.12773 -234.69495 0 1064300 -234.69521 -234.69521 0.31843901 0.45668209 0.3233176 0.17531733 -234.69521 0 1064400 -234.69521 -234.69521 0.02690094 -0.027641292 0.23354007 -0.12519596 -234.69521 0 1064500 -234.69521 -234.69521 -0.0024635508 -0.0044751193 0.073160486 -0.07607602 -234.69521 0 1064600 -234.69521 -234.69521 0.023984826 0.0041548289 0.040481432 0.027318217 -234.69521 0 1064700 -234.69521 -234.69521 0.0001000566 -0.0002261215 0.00051834414 7.9471644e-06 -234.69521 0 1064800 -234.69521 -234.69521 3.9017842e-05 0.00010365845 -8.8542311e-06 2.224931e-05 -234.69521 0 1064900 -234.69521 -234.69521 3.3498908e-06 5.4687927e-06 7.2304078e-07 3.8578389e-06 -234.69521 0 1064943 -234.69521 -234.69521 1.21291e-06 -8.2462575e-07 2.0684171e-06 2.3949387e-06 -234.69521 0 Loop time of 14.2744 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.694948873 -234.695208675 -234.695208675 Force two-norm initial, final = 0.243392 7.1558e-09 Force max component initial, final = 0.229737 5.23364e-09 Final line search alpha, max atom move = 1 5.23364e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.92 | 12.92 | 12.92 | 0.0 | 90.51 Neigh | 0.24843 | 0.24843 | 0.24843 | 0.0 | 1.74 Comm | 0.28914 | 0.28914 | 0.28914 | 0.0 | 2.03 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.01 Other | | 0.8144 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1064943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064943 -234.6908 -234.6908 5.2303753 -5.3088593 -0.38275793 21.382743 -234.6908 0 1065000 -234.69083 -234.69083 -1.0030222 -1.9105736 -0.3094815 -0.78901148 -234.69083 0 1065100 -234.69083 -234.69083 0.29399326 0.14095736 0.27418597 0.46683646 -234.69083 0 1065200 -234.69083 -234.69083 -0.26530489 -0.45616574 -0.27469905 -0.065049893 -234.69083 0 1065300 -234.69083 -234.69083 -0.43782463 -1.3429785 0.092366645 -0.062861991 -234.69083 0 1065400 -234.69083 -234.69083 0.025184888 0.039744115 -0.021838651 0.057649199 -234.69083 0 1065500 -234.69083 -234.69083 -0.024415884 -0.0098643956 -0.024343595 -0.03903966 -234.69083 0 1065600 -234.69083 -234.69083 0.0023725085 0.0013908207 0.0065279892 -0.00080128455 -234.69083 0 1065700 -234.69083 -234.69083 -0.00010093207 -0.00038288419 -0.00042601496 0.00050610293 -234.69083 0 1065771 -234.69083 -234.69083 -2.1756281e-05 -5.0469553e-05 4.4462632e-06 -1.9245553e-05 -234.69083 0 Loop time of 16.1881 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.69080453 -234.690826823 -234.690826823 Force two-norm initial, final = 0.050439 1.19013e-07 Force max component initial, final = 0.0467319 1.10304e-07 Final line search alpha, max atom move = 1 1.10304e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.839 | 14.839 | 14.839 | 0.0 | 91.67 Neigh | 0.056965 | 0.056965 | 0.056965 | 0.0 | 0.35 Comm | 0.29963 | 0.29963 | 0.29963 | 0.0 | 1.85 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.11 Other | | 0.9736 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065771 -234.70403 -234.70403 -14.771633 16.257795 1.8845613 -62.457255 -234.70403 0 1065800 -234.70412 -234.70412 0.77773994 0.42876591 1.4564768 0.44797711 -234.70412 0 1065900 -234.70413 -234.70413 -0.043816703 0.23953918 -0.048934549 -0.32205474 -234.70413 0 1066000 -234.70413 -234.70413 -0.012094122 0.090464502 0.083414655 -0.21016152 -234.70413 0 1066100 -234.70413 -234.70413 -0.2079461 0.023796932 -0.47107911 -0.17655613 -234.70413 0 1066200 -234.70413 -234.70413 0.00084168968 0.0004553424 0.0022363704 -0.00016664371 -234.70413 0 1066300 -234.70413 -234.70413 -4.1417802e-05 7.6187959e-05 -0.00010270768 -9.7733681e-05 -234.70413 0 1066400 -234.70413 -234.70413 -3.769451e-06 -6.5632051e-06 2.1598121e-07 -4.9611291e-06 -234.70413 0 1066500 -234.70413 -234.70413 -3.3831537e-08 -1.1453486e-07 -4.9632554e-08 6.2672801e-08 -234.70413 0 1066600 -234.70413 -234.70413 -6.2754442e-10 -7.0925954e-11 -4.1332378e-11 -1.7703749e-09 -234.70413 0 1066649 -234.70413 -234.70413 -1.3626043e-09 3.2565187e-10 -2.1715201e-09 -2.2419446e-09 -234.70413 0 Loop time of 17.5138 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.70402999 -234.704131208 -234.704131208 Force two-norm initial, final = 0.144624 7.81266e-12 Force max component initial, final = 0.136503 4.89988e-12 Final line search alpha, max atom move = 1 4.89988e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 91.63 Neigh | 0.16837 | 0.16837 | 0.16837 | 0.0 | 0.96 Comm | 0.35283 | 0.35283 | 0.35283 | 0.0 | 2.01 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0028677 | 0.0028677 | 0.0028677 | 0.0 | 0.02 Other | | 0.9411 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1066649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066649 -234.73462 -234.73462 -33.985619 37.995863 3.9247736 -143.87749 -234.73462 0 1066700 -234.7351 -234.7351 1.2029055 0.71847844 0.72289491 2.167343 -234.7351 0 1066800 -234.73511 -234.73511 -0.93255665 -0.062924057 -1.3597374 -1.3750085 -234.73511 0 1066900 -234.73511 -234.73511 0.0060611459 0.1920559 -0.52534117 0.35146871 -234.73511 0 1067000 -234.73511 -234.73511 -0.20568206 -0.31059034 -0.30588574 -0.00057010047 -234.73511 0 1067100 -234.73511 -234.73511 0.0034361521 0.016363416 -0.059681277 0.053626317 -234.73511 0 1067200 -234.73511 -234.73511 0.034851453 0.0090279056 0.039580052 0.0559464 -234.73511 0 1067300 -234.73511 -234.73511 0.00082998954 0.0056915867 0.001794195 -0.0049958131 -234.73511 0 1067400 -234.73511 -234.73511 -1.6781017e-07 1.4966922e-06 -5.5487445e-07 -1.4452482e-06 -234.73511 0 1067500 -234.73511 -234.73511 -2.0594376e-08 -2.1830502e-08 8.9691546e-09 -4.8921781e-08 -234.73511 0 1067531 -234.73511 -234.73511 2.2881621e-09 1.1998972e-08 -5.8182263e-09 6.8374013e-10 -234.73511 0 Loop time of 17.5788 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.734618698 -234.735108395 -234.735108395 Force two-norm initial, final = 0.332629 3.92259e-11 Force max component initial, final = 0.314433 2.62187e-11 Final line search alpha, max atom move = 1 2.62187e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.018 | 16.018 | 16.018 | 0.0 | 91.12 Neigh | 0.28791 | 0.28791 | 0.28791 | 0.0 | 1.64 Comm | 0.35367 | 0.35367 | 0.35367 | 0.0 | 2.01 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0027685 | 0.0027685 | 0.0027685 | 0.0 | 0.02 Other | | 0.9163 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1067531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067531 -234.7825 -234.7825 -53.138931 57.158451 6.4285566 -223.0038 -234.7825 0 1067600 -234.78365 -234.78365 1.1335896 0.38654706 0.25072306 2.7634987 -234.78365 0 1067700 -234.78367 -234.78367 -0.83917656 -0.86732443 -0.56919075 -1.0810145 -234.78367 0 1067800 -234.78367 -234.78367 0.0010234604 0.099286751 -0.28115468 0.18493831 -234.78367 0 1067900 -234.78367 -234.78367 -0.90187868 -1.0319132 -0.89917986 -0.77454299 -234.78367 0 1068000 -234.78367 -234.78367 -0.0989872 -0.15947905 -0.14515145 0.0076688997 -234.78367 0 1068100 -234.78367 -234.78367 0.00078888775 -0.017878499 -0.010343517 0.030588679 -234.78367 0 1068200 -234.78367 -234.78367 0.042507318 0.063021399 0.065523688 -0.0010231318 -234.78367 0 1068300 -234.78367 -234.78367 6.9935176e-05 -0.00088843782 -0.00067303007 0.0017712734 -234.78367 0 1068337 -234.78367 -234.78367 -8.7043429e-05 -0.0013451109 0.0010874836 -3.5029629e-06 -234.78367 0 Loop time of 16.1314 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 = -234.782495431 -234.783666918 -234.783666918 Force two-norm initial, final = 0.51444 4.84548e-06 Force max component initial, final = 0.4873 2.93857e-06 Final line search alpha, max atom move = 1 2.93857e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.489 | 14.489 | 14.489 | 0.0 | 89.82 Neigh | 0.39796 | 0.39796 | 0.39796 | 0.0 | 2.47 Comm | 0.32753 | 0.32753 | 0.32753 | 0.0 | 2.03 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0024705 | 0.0024705 | 0.0024705 | 0.0 | 0.02 Other | | 0.9139 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1068337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068337 -234.84746 -234.84746 -70.876954 75.589756 9.6810936 -297.90171 -234.84746 0 1068400 -234.8495 -234.8495 2.9062532 5.9147096 0.42052692 2.3835231 -234.8495 0 1068500 -234.84957 -234.84957 2.374548 4.8572347 2.6037503 -0.33734091 -234.84957 0 1068600 -234.84958 -234.84958 -0.38401896 -0.041929773 -0.52684647 -0.58328063 -234.84958 0 1068700 -234.84958 -234.84958 0.076715391 0.14251126 0.18236469 -0.094729777 -234.84958 0 1068800 -234.84958 -234.84958 0.055401869 0.23748237 0.10902209 -0.18029886 -234.84958 0 1068900 -234.84958 -234.84958 -0.03691311 -0.043313379 -0.057277523 -0.010148427 -234.84958 0 1069000 -234.84958 -234.84958 0.012518841 0.042725098 0.034099866 -0.03926844 -234.84958 0 1069100 -234.84958 -234.84958 0.02153631 0.033117666 0.0094337926 0.02205747 -234.84958 0 1069200 -234.84958 -234.84958 -2.4978927e-05 2.6110978e-05 -8.9035591e-06 -9.2144201e-05 -234.84958 0 1069300 -234.84958 -234.84958 -3.9545966e-06 -5.3538683e-06 4.3176035e-06 -1.0827525e-05 -234.84958 0 1069369 -234.84958 -234.84958 -1.1095119e-08 -2.0667711e-08 -1.3462005e-08 8.4435852e-10 -234.84958 0 Loop time of 21.3053 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.847462629 -234.849578856 -234.849578856 Force two-norm initial, final = 0.686827 1.22342e-10 Force max component initial, final = 0.650844 4.5139e-11 Final line search alpha, max atom move = 1 4.5139e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.592 | 18.592 | 18.592 | 0.0 | 87.26 Neigh | 1.0931 | 1.0931 | 1.0931 | 0.0 | 5.13 Comm | 0.47469 | 0.47469 | 0.47469 | 0.0 | 2.23 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.035746 | 0.035746 | 0.035746 | 0.0 | 0.17 Other | | 1.109 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069369 -234.92912 -234.92912 -88.069125 89.994918 14.188555 -368.39085 -234.92912 0 1069400 -234.93208 -234.93208 -4.5525925 -7.2690253 0.25172248 -6.6404747 -234.93208 0 1069500 -234.93235 -234.93235 10.139976 16.363947 -0.20001976 14.256 -234.93235 0 1069600 -234.93241 -234.93241 0.30605075 1.0381382 -0.033078362 -0.086907626 -234.93241 0 1069700 -234.93241 -234.93241 0.44856905 0.38670517 0.13720485 0.82179713 -234.93241 0 1069800 -234.93241 -234.93241 -0.28663046 -0.12745427 -0.64267578 -0.089761338 -234.93241 0 1069900 -234.93241 -234.93241 -0.26765167 -0.20259819 0.18043075 -0.78078759 -234.93241 0 1070000 -234.93241 -234.93241 -0.23315471 0.30355682 0.017755184 -1.0207761 -234.93241 0 1070100 -234.93241 -234.93241 -0.03698304 0.0018252946 0.033147823 -0.14592224 -234.93241 0 1070200 -234.93241 -234.93241 -0.00033788768 -0.0023269001 0.0029226378 -0.0016094007 -234.93241 0 1070300 -234.93241 -234.93241 -7.585449e-07 -4.9066474e-06 -2.0835471e-06 4.7145598e-06 -234.93241 0 1070376 -234.93241 -234.93241 -2.7680679e-07 9.9531039e-08 1.1621643e-06 -2.0921157e-06 -234.93241 0 Loop time of 20.6514 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.929119327 -234.932407691 -234.932407691 Force two-norm initial, final = 0.847623 5.2485e-09 Force max component initial, final = 0.804649 4.56989e-09 Final line search alpha, max atom move = 1 4.56989e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 88.44 Neigh | 0.85425 | 0.85425 | 0.85425 | 0.0 | 4.14 Comm | 0.42143 | 0.42143 | 0.42143 | 0.0 | 2.04 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.019544 | 0.019544 | 0.019544 | 0.0 | 0.09 Other | | 1.092 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070376 -235.02672 -235.02672 -103.28986 101.05507 20.044617 -430.96927 -235.02672 0 1070400 -235.03086 -235.03086 5.3593751 15.102663 -19.958365 20.933827 -235.03086 0 1070500 -235.0313 -235.0313 -3.8227834 1.0857152 -4.4929892 -8.0610763 -235.0313 0 1070600 -235.03131 -235.03131 -2.0796517 -2.497897 -1.808184 -1.9328741 -235.03131 0 1070700 -235.03131 -235.03131 -0.091407924 0.58036539 -0.76479989 -0.089789275 -235.03131 0 1070800 -235.03131 -235.03131 0.00062901362 -0.021605415 0.10730254 -0.083810088 -235.03131 0 1070900 -235.03131 -235.03131 0.27106412 0.13785036 0.46172993 0.21361207 -235.03131 0 1071000 -235.03131 -235.03131 -0.0075595239 -0.02575307 0.0094014601 -0.0063269615 -235.03131 0 1071100 -235.03131 -235.03131 -0.0076507018 -0.0081353214 -0.0079524891 -0.0068642951 -235.03131 0 1071200 -235.03131 -235.03131 0.016454699 0.011844567 0.012094195 0.025425337 -235.03131 0 1071300 -235.03131 -235.03131 0.00035181907 -0.0018271211 8.2196253e-05 0.0028003821 -235.03131 0 1071400 -235.03131 -235.03131 0.00013044096 0.00025933415 -2.8482823e-05 0.00016047156 -235.03131 0 1071500 -235.03131 -235.03131 -1.1546605e-07 -3.3617053e-09 -1.8192721e-07 -1.6110923e-07 -235.03131 0 1071575 -235.03131 -235.03131 3.0511324e-08 1.8645801e-08 2.2617902e-08 5.0270269e-08 -235.03131 0 Loop time of 24.4446 on 1 procs for 1199 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.026722146 -235.031314956 -235.031314956 Force two-norm initial, final = 0.989843 1.28762e-10 Force max component initial, final = 0.941048 1.09776e-10 Final line search alpha, max atom move = 1 1.09776e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.787 | 21.787 | 21.787 | 0.0 | 89.13 Neigh | 0.77748 | 0.77748 | 0.77748 | 0.0 | 3.18 Comm | 0.57927 | 0.57927 | 0.57927 | 0.0 | 2.37 Output | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.00 Modify | 0.019961 | 0.019961 | 0.019961 | 0.0 | 0.08 Other | | 1.28 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1071575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071575 -235.13891 -235.13891 -116.58338 106.91275 27.345796 -484.0087 -235.13891 0 1071600 -235.14437 -235.14437 26.826403 24.275186 -18.019501 74.223525 -235.14437 0 1071700 -235.14484 -235.14484 -0.63342944 -1.6905672 1.6941623 -1.9038834 -235.14484 0 1071800 -235.14484 -235.14484 0.25514456 0.33666352 -0.71987931 1.1486495 -235.14484 0 1071900 -235.14484 -235.14484 0.39590203 0.68933458 0.85585048 -0.35747898 -235.14484 0 1072000 -235.14484 -235.14484 -0.036071128 0.0047226437 -0.048904346 -0.064031683 -235.14484 0 1072100 -235.14484 -235.14484 -0.039207537 -0.0611215 -0.0085551869 -0.047945925 -235.14484 0 1072200 -235.14484 -235.14484 2.9321246e-05 -1.9688441e-05 3.0187058e-05 7.746512e-05 -235.14484 0 1072300 -235.14484 -235.14484 2.2833101e-06 5.3160747e-06 4.6958408e-06 -3.1619851e-06 -235.14484 0 1072400 -235.14484 -235.14484 6.4295263e-08 1.0132089e-07 6.1832267e-08 2.9732635e-08 -235.14484 0 1072435 -235.14484 -235.14484 -9.6796042e-09 -1.8862081e-08 -3.7763772e-10 -9.7990936e-09 -235.14484 0 Loop time of 17.6516 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.138914153 -235.144838434 -235.144838434 Force two-norm initial, final = 1.10914 5.09888e-11 Force max component initial, final = 1.05649 4.11492e-11 Final line search alpha, max atom move = 1 4.11492e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.602 | 15.602 | 15.602 | 0.0 | 88.39 Neigh | 0.71566 | 0.71566 | 0.71566 | 0.0 | 4.05 Comm | 0.34545 | 0.34545 | 0.34545 | 0.0 | 1.96 Output | 0.016956 | 0.016956 | 0.016956 | 0.0 | 0.10 Modify | 0.0027237 | 0.0027237 | 0.0027237 | 0.0 | 0.02 Other | | 0.969 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 95 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 : 1072435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072435 -235.26347 -235.26347 -126.62361 105.19856 37.081021 -522.1504 -235.26347 0 1072500 -235.27036 -235.27036 15.563432 4.2426396 23.545306 18.90235 -235.27036 0 1072600 -235.27055 -235.27055 0.7518265 0.29108791 1.1020757 0.86231593 -235.27055 0 1072700 -235.27057 -235.27057 0.26924405 0.40166414 -0.1536605 0.55972851 -235.27057 0 1072800 -235.27057 -235.27057 -0.0050239703 -0.010786792 -0.016529226 0.012244107 -235.27057 0 1072900 -235.27057 -235.27057 0.0034324843 0.028527292 -0.13604275 0.11781291 -235.27057 0 1073000 -235.27057 -235.27057 -0.026321427 -0.034896365 -0.059365356 0.015297439 -235.27057 0 1073100 -235.27057 -235.27057 -0.010611349 -0.0091918183 -0.01370904 -0.0089331895 -235.27057 0 1073200 -235.27057 -235.27057 -0.0020880078 -0.0021006337 -0.0019984929 -0.0021648968 -235.27057 0 1073300 -235.27057 -235.27057 9.2639824e-09 7.4105042e-09 9.871473e-09 1.050997e-08 -235.27057 0 1073400 -235.27057 -235.27057 -1.2162031e-08 -1.9879183e-08 -9.9866182e-09 -6.6202906e-09 -235.27057 0 1073440 -235.27057 -235.27057 -2.336938e-09 -4.6027338e-09 -2.8816635e-09 4.7358332e-10 -235.27057 0 Loop time of 21.0404 on 1 procs for 1005 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263465395 -235.270571799 -235.270571799 Force two-norm initial, final = 1.19342 1.28214e-11 Force max component initial, final = 1.13931 1.00369e-11 Final line search alpha, max atom move = 1 1.00369e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.204 | 18.204 | 18.204 | 0.0 | 86.52 Neigh | 1.1887 | 1.1887 | 1.1887 | 0.0 | 5.65 Comm | 0.55938 | 0.55938 | 0.55938 | 0.0 | 2.66 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.0032544 | 0.0032544 | 0.0032544 | 0.0 | 0.02 Other | | 1.085 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073440 -235.3969 -235.3969 -133.78268 95.436435 49.428501 -546.21299 -235.3969 0 1073500 -235.40466 -235.40466 12.638979 12.207644 20.939571 4.7697208 -235.40466 0 1073600 -235.40485 -235.40485 1.5981902 3.2338509 1.1470278 0.41369168 -235.40485 0 1073700 -235.40486 -235.40486 0.95470905 1.904866 -0.37056154 1.3298227 -235.40486 0 1073800 -235.40487 -235.40487 0.22176786 -1.7979003 0.93333221 1.5298717 -235.40487 0 1073900 -235.40487 -235.40487 0.070334871 0.005533936 0.22586955 -0.020398875 -235.40487 0 1074000 -235.40487 -235.40487 -0.00064567986 0.0051477279 -0.0090223136 0.0019375461 -235.40487 0 1074019 -235.40487 -235.40487 -0.004019838 -0.0036887146 -0.0043894562 -0.0039813431 -235.40487 0 Loop time of 12.6287 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 = -235.396900695 -235.404873003 -235.404873003 Force two-norm initial, final = 1.24458 2.49875e-05 Force max component initial, final = 1.19132 9.57005e-06 Final line search alpha, max atom move = 1 9.57005e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 81.96 Neigh | 1.3257 | 1.3257 | 1.3257 | 0.0 | 10.50 Comm | 0.29397 | 0.29397 | 0.29397 | 0.0 | 2.33 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.018011 | 0.018011 | 0.018011 | 0.0 | 0.14 Other | | 0.6401 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 177 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074019 -235.53435 -235.53435 -135.22946 76.573629 65.006089 -547.26811 -235.53435 0 1074100 -235.54243 -235.54243 -14.563192 -5.5470802 -14.320093 -23.822402 -235.54243 0 1074200 -235.54258 -235.54258 0.085737241 -0.080573356 1.2844605 -0.9466754 -235.54258 0 1074300 -235.54259 -235.54259 0.28661753 0.18571859 0.52839829 0.14573572 -235.54259 0 1074400 -235.54259 -235.54259 -0.21520591 -0.30327343 -0.31571461 -0.026629693 -235.54259 0 1074500 -235.54259 -235.54259 -0.07761709 -0.12641552 -0.015317139 -0.091118612 -235.54259 0 1074600 -235.54259 -235.54259 0.010950772 0.032038011 0.017236558 -0.016422252 -235.54259 0 1074700 -235.54259 -235.54259 0.015203603 0.034462622 -0.010355517 0.021503704 -235.54259 0 1074769 -235.54259 -235.54259 0.00056732184 0.0012232535 -0.00084255715 0.0013212691 -235.54259 0 Loop time of 15.9918 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.534351371 -235.542591359 -235.542591359 Force two-norm initial, final = 1.24446 5.51915e-06 Force max component initial, final = 1.19312 2.88108e-06 Final line search alpha, max atom move = 1 2.88108e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.404 | 13.404 | 13.404 | 0.0 | 83.82 Neigh | 1.2195 | 1.2195 | 1.2195 | 0.0 | 7.63 Comm | 0.43445 | 0.43445 | 0.43445 | 0.0 | 2.72 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.14 Other | | 0.9111 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074769 -235.66923 -235.66923 -130.74244 46.817068 85.227419 -524.27182 -235.66923 0 1074800 -235.6757 -235.6757 -4.8158418 28.88854 27.656386 -70.992452 -235.6757 0 1074900 -235.67675 -235.67675 -1.3578867 4.7527876 9.9653458 -18.791793 -235.67675 0 1075000 -235.67696 -235.67696 -1.8921081 4.1378337 -1.4807028 -8.3334552 -235.67696 0 1075100 -235.67698 -235.67698 0.060218148 0.21054367 0.11189386 -0.14178309 -235.67698 0 1075200 -235.67698 -235.67698 -0.1027944 -0.042443987 -0.16593433 -0.10000488 -235.67698 0 1075300 -235.67698 -235.67698 0.076541297 -0.03824468 0.061382327 0.20648624 -235.67698 0 1075400 -235.67698 -235.67698 -0.016548316 -0.034734637 -0.010951804 -0.0039585062 -235.67698 0 1075481 -235.67698 -235.67698 -6.7370579e-06 -0.00013825323 -0.00010068867 0.00021873073 -235.67698 0 Loop time of 16.9228 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.669228269 -235.676983943 -235.676983943 Force two-norm initial, final = 1.19281 1.30145e-06 Force max component initial, final = 1.14252 4.76768e-07 Final line search alpha, max atom move = 1 4.76768e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.989 | 12.989 | 12.989 | 0.0 | 76.75 Neigh | 2.6776 | 2.6776 | 2.6776 | 0.0 | 15.82 Comm | 0.45945 | 0.45945 | 0.45945 | 0.0 | 2.71 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.01 Other | | 0.794 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 386 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075481 -235.79357 -235.79357 -118.46749 7.8522243 108.30851 -471.56319 -235.79357 0 1075500 -235.79922 -235.79922 -55.081573 -92.935696 -23.070817 -49.238205 -235.79922 0 1075600 -235.80002 -235.80002 -1.0063547 -3.8368954 1.2269525 -0.40912136 -235.80002 0 1075700 -235.80003 -235.80003 0.25603042 0.26199826 0.42912424 0.076968758 -235.80003 0 1075800 -235.80003 -235.80003 0.64002917 0.96563007 0.34941125 0.6050462 -235.80003 0 1075900 -235.80003 -235.80003 0.12503557 -0.0044806365 0.0056911848 0.37389615 -235.80003 0 1076000 -235.80003 -235.80003 0.13172281 0.11378394 0.1818509 0.099533594 -235.80003 0 1076100 -235.80003 -235.80003 0.088313202 0.13334491 0.20055402 -0.06895932 -235.80003 0 1076200 -235.80003 -235.80003 -0.0001384324 -0.00036770408 0.0017191236 -0.0017667167 -235.80003 0 1076300 -235.80003 -235.80003 0.00018730842 -0.00065947308 0.00091882135 0.000302577 -235.80003 0 1076400 -235.80003 -235.80003 4.9551044e-08 2.2628862e-07 -3.3218823e-08 -4.441667e-08 -235.80003 0 1076421 -235.80003 -235.80003 -7.1502917e-07 1.3612034e-05 -1.6019342e-05 2.6221989e-07 -235.80003 0 Loop time of 19.0784 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.793574251 -235.800032946 -235.800032946 Force two-norm initial, final = 1.08244 4.58701e-08 Force max component initial, final = 1.02727 3.48817e-08 Final line search alpha, max atom move = 1 3.48817e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.745 | 16.745 | 16.745 | 0.0 | 87.77 Neigh | 0.72422 | 0.72422 | 0.72422 | 0.0 | 3.80 Comm | 0.45236 | 0.45236 | 0.45236 | 0.0 | 2.37 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.0027316 | 0.0027316 | 0.0027316 | 0.0 | 0.01 Other | | 1.154 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076421 -235.89886 -235.89886 -99.010373 -40.145487 132.97178 -389.85741 -235.89886 0 1076500 -235.90331 -235.90331 -33.127327 -65.274937 -17.288035 -16.81901 -235.90331 0 1076600 -235.90342 -235.90342 -0.88952659 -1.5952779 0.3767426 -1.4500445 -235.90342 0 1076700 -235.90343 -235.90343 0.61739235 0.50910785 1.2657585 0.077310692 -235.90343 0 1076800 -235.90343 -235.90343 0.11698553 0.16835425 0.11373739 0.06886495 -235.90343 0 1076900 -235.90343 -235.90343 -0.062224534 -0.31565454 -0.36034129 0.48932223 -235.90343 0 1077000 -235.90343 -235.90343 0.024145958 0.036478492 0.033114494 0.002844889 -235.90343 0 1077100 -235.90343 -235.90343 0.007728031 -0.028381804 -0.00098100936 0.052546907 -235.90343 0 1077200 -235.90343 -235.90343 0.00016197723 -0.0025044728 0.0048088526 -0.0018184482 -235.90343 0 1077300 -235.90343 -235.90343 -1.6980785e-06 -4.5867783e-06 -7.1701641e-06 6.6627069e-06 -235.90343 0 1077400 -235.90343 -235.90343 -7.7942623e-09 5.5438652e-08 -3.5134377e-08 -4.3687061e-08 -235.90343 0 1077500 -235.90343 -235.90343 -3.9062429e-10 -1.5916605e-09 1.4724706e-09 -1.052683e-09 -235.90343 0 1077555 -235.90343 -235.90343 1.5433182e-09 2.1745794e-09 -7.5263868e-10 3.2080138e-09 -235.90343 0 Loop time of 23.005 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.898864771 -235.90342697 -235.90342697 Force two-norm initial, final = 0.924716 9.82229e-12 Force max component initial, final = 0.848996 6.98751e-12 Final line search alpha, max atom move = 1 6.98751e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.305 | 20.305 | 20.305 | 0.0 | 88.26 Neigh | 0.84735 | 0.84735 | 0.84735 | 0.0 | 3.68 Comm | 0.59224 | 0.59224 | 0.59224 | 0.0 | 2.57 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.00 Modify | 0.019371 | 0.019371 | 0.019371 | 0.0 | 0.08 Other | | 1.24 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077555 -235.9776 -235.9776 -73.908368 -90.841192 157.05925 -287.94316 -235.9776 0 1077600 -235.98002 -235.98002 1.2668518 4.9580478 -1.5444065 0.38691399 -235.98002 0 1077700 -235.98016 -235.98016 -1.5327787 -3.4250838 0.72798794 -1.9012402 -235.98016 0 1077800 -235.98017 -235.98017 1.0110226 1.5471191 1.8558441 -0.36989551 -235.98017 0 1077900 -235.98017 -235.98017 0.44407166 0.92271879 0.099284255 0.31021194 -235.98017 0 1078000 -235.98017 -235.98017 -0.032004978 0.083172623 0.066673615 -0.24586117 -235.98017 0 1078100 -235.98017 -235.98017 -0.008827924 -0.025552769 -0.048733735 0.047802732 -235.98017 0 1078200 -235.98017 -235.98017 -0.040286983 0.0078787677 -0.062287029 -0.066452687 -235.98017 0 1078300 -235.98017 -235.98017 0.0062864448 0.0094967107 0.0097598969 -0.00039727327 -235.98017 0 1078400 -235.98017 -235.98017 1.3456507e-06 2.2334036e-06 2.4228415e-06 -6.192929e-07 -235.98017 0 1078500 -235.98017 -235.98017 -9.0526266e-10 1.2872939e-08 -4.6449702e-08 3.0860975e-08 -235.98017 0 1078585 -235.98017 -235.98017 -1.2927583e-10 -1.0178406e-09 -2.101683e-10 8.4018143e-10 -235.98017 0 Loop time of 21.0373 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.977600955 -235.98016728 -235.98016728 Force two-norm initial, final = 0.756946 9.74377e-12 Force max component initial, final = 0.626893 2.54574e-12 Final line search alpha, max atom move = 1 2.54574e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 88.82 Neigh | 0.72838 | 0.72838 | 0.72838 | 0.0 | 3.46 Comm | 0.49062 | 0.49062 | 0.49062 | 0.0 | 2.33 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.00 Modify | 0.0032451 | 0.0032451 | 0.0032451 | 0.0 | 0.02 Other | | 1.128 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078585 -236.02533 -236.02533 -44.586593 -138.72605 177.44134 -172.47507 -236.02533 0 1078600 -236.02619 -236.02619 9.0309944 15.720117 2.4446121 8.9282537 -236.02619 0 1078700 -236.02634 -236.02634 -1.2062684 9.2306718 3.4955222 -16.344999 -236.02634 0 1078800 -236.02636 -236.02636 -0.34778848 0.14581433 -0.72597813 -0.46320163 -236.02636 0 1078900 -236.02636 -236.02636 -0.1672892 0.6094656 -0.51627771 -0.5950555 -236.02636 0 1079000 -236.02636 -236.02636 0.65646027 0.61894426 0.69088309 0.65955345 -236.02636 0 1079100 -236.02636 -236.02636 -0.21436492 -0.22843677 -0.27695984 -0.13769814 -236.02636 0 1079200 -236.02636 -236.02636 -0.003333351 0.0014768416 0.0043751541 -0.015852049 -236.02636 0 1079300 -236.02636 -236.02636 0.00045908847 0.00040737943 0.00047695593 0.00049293006 -236.02636 0 1079400 -236.02636 -236.02636 -2.0294196e-07 -6.9890416e-07 2.5037791e-07 -1.6029963e-07 -236.02636 0 1079500 -236.02636 -236.02636 -1.7585778e-07 -7.077835e-08 -2.3454573e-07 -2.2224926e-07 -236.02636 0 1079524 -236.02636 -236.02636 -4.7938219e-09 -4.3660065e-09 8.540446e-09 -1.8555905e-08 -236.02636 0 Loop time of 18.9093 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.025330855 -236.026357817 -236.026357817 Force two-norm initial, final = 0.624742 5.02506e-11 Force max component initial, final = 0.386243 4.03953e-11 Final line search alpha, max atom move = 1 4.03953e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.752 | 16.752 | 16.752 | 0.0 | 88.59 Neigh | 0.60814 | 0.60814 | 0.60814 | 0.0 | 3.22 Comm | 0.47453 | 0.47453 | 0.47453 | 0.0 | 2.51 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.0026391 | 0.0026391 | 0.0026391 | 0.0 | 0.01 Other | | 1.071 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1079524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079524 -236.04205 -236.04205 -15.163951 -177.11145 190.31548 -58.695882 -236.04205 0 1079600 -236.04231 -236.04231 -0.61690309 -2.2056406 1.0932726 -0.73834121 -236.04231 0 1079700 -236.04231 -236.04231 0.054760328 0.026423454 0.72173934 -0.58388181 -236.04231 0 1079800 -236.04231 -236.04231 -0.066984625 0.08436042 -0.085050583 -0.20026371 -236.04231 0 1079900 -236.04231 -236.04231 -0.31046267 -0.090785462 -0.55276978 -0.28783277 -236.04231 0 1080000 -236.04231 -236.04231 0.078985309 0.09999839 0.13898254 -0.0020250079 -236.04231 0 1080100 -236.04231 -236.04231 0.025382833 0.044238908 0.036256024 -0.0043464339 -236.04231 0 1080180 -236.04231 -236.04231 0.0021311744 0.010075692 0.0064661107 -0.01014828 -236.04231 0 Loop time of 13.0358 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.042048458 -236.042314117 -236.042314117 Force two-norm initial, final = 0.581215 3.79164e-05 Force max component initial, final = 0.414222 2.20885e-05 Final line search alpha, max atom move = 1 2.20885e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.753 | 11.753 | 11.753 | 0.0 | 90.16 Neigh | 0.28237 | 0.28237 | 0.28237 | 0.0 | 2.17 Comm | 0.30824 | 0.30824 | 0.30824 | 0.0 | 2.36 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 0.01 Other | | 0.6902 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1080180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080180 -236.03212 -236.03212 9.5966326 -201.87898 193.37524 37.293641 -236.03212 0 1080200 -236.03233 -236.03233 1.4756588 2.7467033 -0.37855662 2.0588297 -236.03233 0 1080300 -236.03234 -236.03234 0.53658203 1.2342344 0.72456819 -0.3490565 -236.03234 0 1080400 -236.03234 -236.03234 -0.057500774 0.42276495 -0.65646025 0.061192981 -236.03234 0 1080500 -236.03234 -236.03234 0.18419093 0.48288214 -0.0065341624 0.076224815 -236.03234 0 1080600 -236.03234 -236.03234 0.00093449507 0.27123481 -0.15788085 -0.11055048 -236.03234 0 1080700 -236.03234 -236.03234 0.0029316956 0.0046088868 0.00093000681 0.0032561932 -236.03234 0 1080800 -236.03234 -236.03234 7.4946875e-05 9.3243861e-05 -4.0659475e-05 0.00017225624 -236.03234 0 1080900 -236.03234 -236.03234 -9.2498851e-06 1.9055497e-06 -1.8543491e-05 -1.1111714e-05 -236.03234 0 1081000 -236.03234 -236.03234 -2.2783076e-07 -2.375591e-07 -3.5523858e-07 -9.0694594e-08 -236.03234 0 1081100 -236.03234 -236.03234 1.4678515e-08 1.581711e-08 1.5921383e-08 1.2297051e-08 -236.03234 0 1081186 -236.03234 -236.03234 -1.1702613e-10 2.8996273e-09 -1.5362442e-09 -1.7144615e-09 -236.03234 0 Loop time of 19.7481 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 = -236.032122025 -236.032341863 -236.032341863 Force two-norm initial, final = 0.614311 1.09742e-11 Force max component initial, final = 0.439374 6.31337e-12 Final line search alpha, max atom move = 1 6.31337e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.072 | 18.072 | 18.072 | 0.0 | 91.51 Neigh | 0.1668 | 0.1668 | 0.1668 | 0.0 | 0.84 Comm | 0.32875 | 0.32875 | 0.32875 | 0.0 | 1.66 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.0030155 | 0.0030155 | 0.0030155 | 0.0 | 0.02 Other | | 1.177 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081186 -236.0029 -236.0029 29.529412 -210.47795 187.30046 111.76572 -236.0029 0 1081200 -236.00333 -236.00333 6.8257333 21.912139 9.1814327 -10.616372 -236.00333 0 1081300 -236.00341 -236.00341 0.45295584 1.9678163 0.53015675 -1.1391056 -236.00341 0 1081400 -236.00341 -236.00341 -0.52171525 -1.0375023 -0.35714431 -0.17049911 -236.00341 0 1081500 -236.00341 -236.00341 -0.12909703 -0.15155951 -0.073043753 -0.16268783 -236.00341 0 1081600 -236.00341 -236.00341 -0.0021722708 0.05131422 -0.075197308 0.017366275 -236.00341 0 1081700 -236.00341 -236.00341 0.00038003116 0.0020869806 -7.2542834e-05 -0.00087434431 -236.00341 0 1081800 -236.00341 -236.00341 0.00046176757 0.00039182367 0.0004601912 0.00053328783 -236.00341 0 1081804 -236.00341 -236.00341 -0.00071143243 -0.00086128262 -0.00064814298 -0.00062487169 -236.00341 0 Loop time of 12.538 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.002895342 -236.003408318 -236.003408318 Force two-norm initial, final = 0.662505 3.26017e-06 Force max component initial, final = 0.458106 1.87541e-06 Final line search alpha, max atom move = 1 1.87541e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 88.53 Neigh | 0.48257 | 0.48257 | 0.48257 | 0.0 | 3.85 Comm | 0.29373 | 0.29373 | 0.29373 | 0.0 | 2.34 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 0.01 Other | | 0.6597 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 67 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 : 1081804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081804 -235.96261 -235.96261 40.956328 -203.08003 171.46038 154.48864 -235.96261 0 1081900 -235.96341 -235.96341 -0.27884591 -3.2326535 4.7854228 -2.389307 -235.96341 0 1082000 -235.96341 -235.96341 -0.75277868 -0.16977446 -0.68410443 -1.4044572 -235.96341 0 1082100 -235.96341 -235.96341 -0.0038565105 0.28793867 -0.28034257 -0.019165629 -235.96341 0 1082200 -235.96341 -235.96341 0.19991836 0.034153649 0.17873892 0.38686251 -235.96341 0 1082300 -235.96341 -235.96341 0.068636929 0.073510458 0.10246203 0.029938303 -235.96341 0 1082400 -235.96341 -235.96341 -0.047386751 -0.043153845 -0.026247636 -0.072758773 -235.96341 0 1082500 -235.96341 -235.96341 -0.0019021454 -0.0072654096 -0.03307728 0.034636253 -235.96341 0 1082600 -235.96341 -235.96341 0.0029332878 -0.015091689 0.032264122 -0.00837257 -235.96341 0 1082700 -235.96341 -235.96341 0.00095440253 0.0057063662 0.00048256649 -0.0033257251 -235.96341 0 1082704 -235.96341 -235.96341 0.0001626153 -0.00092294896 0.00042962711 0.00098116774 -235.96341 0 Loop time of 18.0467 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.96261051 -235.963413245 -235.963413245 Force two-norm initial, final = 0.674309 3.49667e-06 Force max component initial, final = 0.442034 2.13549e-06 Final line search alpha, max atom move = 1 2.13549e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.319 | 16.319 | 16.319 | 0.0 | 90.42 Neigh | 0.42864 | 0.42864 | 0.42864 | 0.0 | 2.38 Comm | 0.36173 | 0.36173 | 0.36173 | 0.0 | 2.00 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.018975 | 0.018975 | 0.018975 | 0.0 | 0.11 Other | | 0.9182 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082704 -235.91895 -235.91895 44.981081 -183.21171 149.07532 169.07964 -235.91895 0 1082800 -235.91983 -235.91983 -4.2294839 -6.8834199 -3.7770961 -2.0279357 -235.91983 0 1082900 -235.91984 -235.91984 -0.55742171 -1.0900215 -0.49573418 -0.08650943 -235.91984 0 1083000 -235.91984 -235.91984 -0.038389206 -0.18913626 0.13165721 -0.057688566 -235.91984 0 1083100 -235.91984 -235.91984 0.00038416118 -0.0031407298 0.0040697314 0.0002234819 -235.91984 0 1083200 -235.91984 -235.91984 0.00024405972 -0.00057115559 0.00037757903 0.00092575573 -235.91984 0 1083300 -235.91984 -235.91984 1.6141259e-06 -1.1540068e-05 2.0619025e-05 -4.2365787e-06 -235.91984 0 1083400 -235.91984 -235.91984 2.058033e-08 2.6939378e-08 1.2725054e-08 2.2076557e-08 -235.91984 0 1083500 -235.91984 -235.91984 8.7177066e-09 2.3379622e-08 -1.0595498e-08 1.3368996e-08 -235.91984 0 1083527 -235.91984 -235.91984 -8.3888576e-10 -1.2693033e-09 -4.5424133e-10 -7.9311263e-10 -235.91984 0 Loop time of 16.6182 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.918951515 -235.919844248 -235.919844248 Force two-norm initial, final = 0.638796 4.25263e-12 Force max component initial, final = 0.398826 2.76421e-12 Final line search alpha, max atom move = 1 2.76421e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.835 | 14.835 | 14.835 | 0.0 | 89.27 Neigh | 0.52223 | 0.52223 | 0.52223 | 0.0 | 3.14 Comm | 0.4381 | 0.4381 | 0.4381 | 0.0 | 2.64 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0024831 | 0.0024831 | 0.0024831 | 0.0 | 0.01 Other | | 0.8199 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1083527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083527 -235.87824 -235.87824 42.258803 -152.9273 121.03705 158.66666 -235.87824 0 1083600 -235.87898 -235.87898 -6.7019012 -1.1585414 -12.800673 -6.146489 -235.87898 0 1083700 -235.879 -235.879 0.089233041 1.1962958 -0.38355604 -0.54504062 -235.879 0 1083800 -235.879 -235.879 -0.19960622 -0.61247508 0.052582103 -0.038925678 -235.879 0 1083900 -235.879 -235.879 -0.0012794016 -0.054964916 -0.025099544 0.076226255 -235.879 0 1084000 -235.879 -235.879 -9.0790286e-05 -0.00020884946 -0.00015687852 9.3357123e-05 -235.879 0 1084100 -235.879 -235.879 -0.00011165372 0.00014406269 -4.815142e-05 -0.00043087242 -235.879 0 1084200 -235.879 -235.879 -3.5135666e-08 -1.7657321e-08 -3.6191326e-07 2.7416359e-07 -235.879 0 1084300 -235.879 -235.879 -2.925383e-08 -3.1260222e-08 -2.6934822e-08 -2.9566445e-08 -235.879 0 1084394 -235.879 -235.879 -2.7674514e-09 -1.1678725e-08 7.3500386e-09 -3.9736676e-09 -235.879 0 Loop time of 17.3899 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.878238488 -235.879000627 -235.879000627 Force two-norm initial, final = 0.553923 3.25563e-11 Force max component initial, final = 0.345432 2.54342e-11 Final line search alpha, max atom move = 1 2.54342e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.519 | 15.519 | 15.519 | 0.0 | 89.24 Neigh | 0.46408 | 0.46408 | 0.46408 | 0.0 | 2.67 Comm | 0.37566 | 0.37566 | 0.37566 | 0.0 | 2.16 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0025084 | 0.0025084 | 0.0025084 | 0.0 | 0.01 Other | | 1.028 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1084394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084394 -235.84517 -235.84517 33.669776 -118.11198 89.973667 129.14764 -235.84517 0 1084400 -235.84551 -235.84551 -12.700606 -17.442456 -4.412305 -16.247057 -235.84551 0 1084500 -235.84566 -235.84566 -0.84708479 -2.2897969 1.1159399 -1.3673974 -235.84566 0 1084600 -235.84567 -235.84567 0.27948356 0.87920163 -0.67507572 0.63432477 -235.84567 0 1084700 -235.84567 -235.84567 0.20883137 0.7193462 -0.85011691 0.75726483 -235.84567 0 1084800 -235.84567 -235.84567 -0.1207198 -0.048511236 -0.1741031 -0.13954507 -235.84567 0 1084900 -235.84567 -235.84567 -0.053748352 -0.052129914 -0.093967202 -0.01514794 -235.84567 0 1085000 -235.84567 -235.84567 -0.077295361 -0.059361055 -0.14146173 -0.031063297 -235.84567 0 1085100 -235.84567 -235.84567 0.095950037 0.091151383 0.10360231 0.093096419 -235.84567 0 1085200 -235.84567 -235.84567 0.010218523 0.0105873 0.020725607 -0.00065733781 -235.84567 0 1085300 -235.84567 -235.84567 0.00059623984 -0.0008048467 0.0012244153 0.0013691509 -235.84567 0 1085400 -235.84567 -235.84567 -3.6566291e-06 2.4846678e-05 -7.448993e-05 3.8673365e-05 -235.84567 0 1085500 -235.84567 -235.84567 1.2794011e-06 -9.5054047e-07 3.5203513e-06 1.2683924e-06 -235.84567 0 1085600 -235.84567 -235.84567 6.8773691e-10 -7.9357048e-10 1.599333e-09 1.2574482e-09 -235.84567 0 1085620 -235.84567 -235.84567 7.4593035e-10 1.2136695e-09 -1.167492e-09 2.1916135e-09 -235.84567 0 Loop time of 24.1202 on 1 procs for 1226 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.84516934 -235.845669751 -235.845669751 Force two-norm initial, final = 0.43405 6.29724e-12 Force max component initial, final = 0.281195 4.77154e-12 Final line search alpha, max atom move = 1 4.77154e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.754 | 21.754 | 21.754 | 0.0 | 90.19 Neigh | 0.4216 | 0.4216 | 0.4216 | 0.0 | 1.75 Comm | 0.49488 | 0.49488 | 0.49488 | 0.0 | 2.05 Output | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.00 Modify | 0.0033138 | 0.0033138 | 0.0033138 | 0.0 | 0.01 Other | | 1.446 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1085620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085620 -235.82284 -235.82284 23.033748 -76.107368 57.822566 87.386047 -235.82284 0 1085700 -235.82307 -235.82307 -4.2408905 -7.5914239 -0.86175284 -4.2694949 -235.82307 0 1085800 -235.82307 -235.82307 0.1757126 0.12365174 0.31183613 0.091649926 -235.82307 0 1085900 -235.82307 -235.82307 0.026433379 -0.14582069 -0.17524277 0.4003636 -235.82307 0 1086000 -235.82307 -235.82307 0.54269856 0.38715311 0.29267941 0.94826314 -235.82307 0 1086100 -235.82307 -235.82307 0.0063803587 -0.031286902 0.018331885 0.032096094 -235.82307 0 1086200 -235.82307 -235.82307 -0.023630128 -0.023255716 0.0032599558 -0.050894623 -235.82307 0 1086300 -235.82307 -235.82307 -0.0045345777 -0.0048394437 -0.0064045104 -0.002359779 -235.82307 0 1086400 -235.82307 -235.82307 1.4995649e-06 -0.0002995653 0.00032780526 -2.374127e-05 -235.82307 0 1086500 -235.82307 -235.82307 -4.8201001e-09 -3.3696671e-08 2.7573244e-08 -8.3368736e-09 -235.82307 0 1086504 -235.82307 -235.82307 -1.7711527e-08 2.6002121e-09 2.052558e-08 -7.6260374e-08 -235.82307 0 Loop time of 17.338 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.822843204 -235.823073925 -235.823073925 Force two-norm initial, final = 0.28594 2.02411e-10 Force max component initial, final = 0.190282 1.6605e-10 Final line search alpha, max atom move = 1 1.6605e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.577 | 15.577 | 15.577 | 0.0 | 89.84 Neigh | 0.32576 | 0.32576 | 0.32576 | 0.0 | 1.88 Comm | 0.46876 | 0.46876 | 0.46876 | 0.0 | 2.70 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.018649 | 0.018649 | 0.018649 | 0.0 | 0.11 Other | | 0.9479 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1086504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086504 -235.81314 -235.81314 10.420424 -32.090632 24.747147 38.604757 -235.81314 0 1086600 -235.81319 -235.81319 -0.092995164 -0.97078105 1.2064005 -0.51460492 -235.81319 0 1086700 -235.81319 -235.81319 -0.17276938 -0.56524245 0.08208771 -0.03515339 -235.81319 0 1086800 -235.81319 -235.81319 -0.071230642 0.66964368 -0.75244967 -0.13088594 -235.81319 0 1086900 -235.81319 -235.81319 0.15079389 -0.097460297 0.34394885 0.20589312 -235.81319 0 1087000 -235.81319 -235.81319 0.014111141 0.089929336 -0.020893082 -0.026702832 -235.81319 0 1087100 -235.81319 -235.81319 -0.00010100598 -0.00079837208 6.9148667e-05 0.00042620546 -235.81319 0 1087200 -235.81319 -235.81319 0.00012107728 0.00010589945 0.00022321954 3.4112839e-05 -235.81319 0 1087300 -235.81319 -235.81319 -5.7573021e-08 3.6459067e-09 -2.0205811e-08 -1.5615916e-07 -235.81319 0 1087400 -235.81319 -235.81319 -2.8185301e-09 -1.5658163e-08 -1.0296535e-09 8.2322264e-09 -235.81319 0 1087419 -235.81319 -235.81319 2.8834456e-09 -2.1648748e-09 4.3034008e-09 6.5118108e-09 -235.81319 0 Loop time of 17.8837 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.813143994 -235.813193454 -235.813193454 Force two-norm initial, final = 0.123832 1.84837e-11 Force max component initial, final = 0.0840664 1.418e-11 Final line search alpha, max atom move = 1 1.418e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 91.72 Neigh | 0.098782 | 0.098782 | 0.098782 | 0.0 | 0.55 Comm | 0.37288 | 0.37288 | 0.37288 | 0.0 | 2.09 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.0026088 | 0.0026088 | 0.0026088 | 0.0 | 0.01 Other | | 1.005 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087419 -235.81681 -235.81681 -3.8429283 11.496427 -8.6630718 -14.36214 -235.81681 0 1087500 -235.81682 -235.81682 0.082320883 -0.3179633 0.32515354 0.23977241 -235.81682 0 1087600 -235.81682 -235.81682 0.37484618 0.31683898 0.33656816 0.47113139 -235.81682 0 1087700 -235.81682 -235.81682 0.037710623 0.02478786 0.13842799 -0.050083984 -235.81682 0 1087800 -235.81682 -235.81682 -0.0016955439 -0.0088144505 -0.0066234336 0.010351252 -235.81682 0 1087900 -235.81682 -235.81682 -0.0017751794 0.00095161576 -0.0024688967 -0.0038082573 -235.81682 0 1088000 -235.81682 -235.81682 -0.00011381426 -0.00024383231 2.5243848e-05 -0.00012285432 -235.81682 0 1088100 -235.81682 -235.81682 -5.2962921e-07 -4.7010675e-06 -2.3431091e-06 5.4552889e-06 -235.81682 0 1088200 -235.81682 -235.81682 -4.2215652e-09 -1.6074208e-08 1.0976739e-08 -7.5672266e-09 -235.81682 0 1088300 -235.81682 -235.81682 9.7159991e-10 2.2102709e-09 1.5608421e-09 -8.563133e-10 -235.81682 0 1088318 -235.81682 -235.81682 5.7708621e-10 2.0702323e-09 -2.798506e-10 -5.9123036e-11 -235.81682 0 Loop time of 17.4273 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.816805294 -235.816817294 -235.816817294 Force two-norm initial, final = 0.0455585 8.36387e-12 Force max component initial, final = 0.0312761 4.50817e-12 Final line search alpha, max atom move = 1 4.50817e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.876 | 15.876 | 15.876 | 0.0 | 91.10 Neigh | 0.09741 | 0.09741 | 0.09741 | 0.0 | 0.56 Comm | 0.37 | 0.37 | 0.37 | 0.0 | 2.12 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 0.01 Other | | 1.081 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088318 -235.83354 -235.83354 -17.36624 54.430253 -41.316845 -65.212127 -235.83354 0 1088400 -235.83367 -235.83367 -0.41979505 -2.0711734 0.17196023 0.63982803 -235.83367 0 1088500 -235.83367 -235.83367 0.40421601 -0.67445314 0.82625984 1.0608413 -235.83367 0 1088600 -235.83367 -235.83367 0.46097885 -0.43613821 0.74013165 1.0789431 -235.83367 0 1088700 -235.83367 -235.83367 0.032185799 -0.037318588 0.061209886 0.072666098 -235.83367 0 1088800 -235.83367 -235.83367 0.013449803 -0.16024985 0.17725847 0.023340785 -235.83367 0 1088900 -235.83367 -235.83367 -0.083723877 -0.16272589 -0.094992784 0.0065470412 -235.83367 0 1089000 -235.83367 -235.83367 -0.10788002 -0.12430842 -0.09003654 -0.1092951 -235.83367 0 1089100 -235.83367 -235.83367 0.00025587642 0.00025410468 0.0003915871 0.00012193748 -235.83367 0 1089200 -235.83367 -235.83367 3.6966643e-07 -1.974349e-07 1.7813307e-07 1.1283011e-06 -235.83367 0 1089300 -235.83367 -235.83367 1.7891119e-08 -3.4897159e-08 9.3166185e-08 -4.595668e-09 -235.83367 0 1089376 -235.83367 -235.83367 -6.7552083e-11 1.7555075e-09 -4.350734e-10 -1.5230903e-09 -235.83367 0 Loop time of 20.5213 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.833539692 -235.833669369 -235.833669369 Force two-norm initial, final = 0.208642 5.54131e-12 Force max component initial, final = 0.142009 3.82242e-12 Final line search alpha, max atom move = 1 3.82242e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 90.70 Neigh | 0.17926 | 0.17926 | 0.17926 | 0.0 | 0.87 Comm | 0.58252 | 0.58252 | 0.58252 | 0.0 | 2.84 Output | 0.016814 | 0.016814 | 0.016814 | 0.0 | 0.08 Modify | 0.002672 | 0.002672 | 0.002672 | 0.0 | 0.01 Other | | 1.127 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089376 -235.86198 -235.86198 -29.152807 95.434728 -72.956015 -109.93713 -235.86198 0 1089400 -235.86231 -235.86231 2.076316 5.4664542 3.2022225 -2.4397286 -235.86231 0 1089500 -235.86235 -235.86235 -0.035155265 -0.055436012 -0.040968846 -0.009060936 -235.86235 0 1089600 -235.86235 -235.86235 -0.0040449571 0.081017175 -0.15468981 0.061537764 -235.86235 0 1089700 -235.86235 -235.86235 -0.18003323 -0.25231421 -0.35669656 0.068911074 -235.86235 0 1089800 -235.86235 -235.86235 0.007449111 0.030165731 0.00032804769 -0.0081464459 -235.86235 0 1089900 -235.86235 -235.86235 -0.00082672896 -0.00080272526 -0.0010505505 -0.00062691117 -235.86235 0 1090000 -235.86235 -235.86235 0.00031455501 -0.00037521871 0.001235107 8.3776704e-05 -235.86235 0 1090100 -235.86235 -235.86235 3.1883066e-08 -4.1187828e-08 8.6623713e-08 5.0213315e-08 -235.86235 0 1090184 -235.86235 -235.86235 -1.8793256e-08 -1.9055484e-08 -1.9656256e-08 -1.7668029e-08 -235.86235 0 Loop time of 16.0144 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.861981375 -235.862345625 -235.862345625 Force two-norm initial, final = 0.359337 9.65526e-11 Force max component initial, final = 0.239394 4.28035e-11 Final line search alpha, max atom move = 1 4.28035e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.272 | 14.272 | 14.272 | 0.0 | 89.12 Neigh | 0.44002 | 0.44002 | 0.44002 | 0.0 | 2.75 Comm | 0.32312 | 0.32312 | 0.32312 | 0.0 | 2.02 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0021646 | 0.0021646 | 0.0021646 | 0.0 | 0.01 Other | | 0.9762 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1090184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090184 -235.89959 -235.89959 -38.005911 132.56051 -102.90772 -143.67051 -235.89959 0 1090200 -235.90012 -235.90012 -2.0558809 0.33640037 0.43558906 -6.9396321 -235.90012 0 1090300 -235.90022 -235.90022 1.4761615 -0.28879439 1.6300327 3.0872463 -235.90022 0 1090400 -235.90022 -235.90022 0.19857966 0.3241548 0.1544095 0.11717468 -235.90022 0 1090500 -235.90022 -235.90022 0.10848314 0.30921111 -0.14570132 0.16193964 -235.90022 0 1090600 -235.90022 -235.90022 0.018340991 -0.0086332703 0.011800483 0.051855761 -235.90022 0 1090697 -235.90022 -235.90022 0.001284523 0.00075658945 -0.0021515326 0.0052485123 -235.90022 0 Loop time of 10.2816 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.899588538 -235.900223236 -235.900223236 Force two-norm initial, final = 0.487021 1.51578e-05 Force max component initial, final = 0.312828 1.14289e-05 Final line search alpha, max atom move = 1 1.14289e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1592 | 9.1592 | 9.1592 | 0.0 | 89.08 Neigh | 0.28711 | 0.28711 | 0.28711 | 0.0 | 2.79 Comm | 0.20944 | 0.20944 | 0.20944 | 0.0 | 2.04 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.02 Other | | 0.624 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1090697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090697 -235.94243 -235.94243 -43.088905 163.87293 -131.20175 -161.9379 -235.94243 0 1090700 -235.94257 -235.94257 6.4578223 -19.49461 64.736712 -25.868635 -235.94257 0 1090800 -235.94326 -235.94326 1.339221 2.6243882 -0.81993111 2.213206 -235.94326 0 1090900 -235.94326 -235.94326 -0.36555585 -1.4512357 -0.3022016 0.65676969 -235.94326 0 1091000 -235.94326 -235.94326 0.071085605 0.010813399 0.4125096 -0.21006618 -235.94326 0 1091100 -235.94326 -235.94326 0.06837295 -0.1139178 0.26126392 0.057772738 -235.94326 0 1091200 -235.94326 -235.94326 -0.00030915443 0.0025021933 -0.0040315072 0.00060185051 -235.94326 0 1091300 -235.94326 -235.94326 -3.6248605e-06 -3.0483416e-05 -1.1066268e-05 3.0675102e-05 -235.94326 0 1091400 -235.94326 -235.94326 -1.9634145e-07 -3.7922968e-07 -1.0703012e-07 -1.0276455e-07 -235.94326 0 1091426 -235.94326 -235.94326 -6.6387164e-08 -1.0106153e-06 -2.7101991e-07 1.0824738e-06 -235.94326 0 Loop time of 14.5565 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.942429643 -235.943262392 -235.943262392 Force two-norm initial, final = 0.583637 3.28702e-09 Force max component initial, final = 0.356783 2.35694e-09 Final line search alpha, max atom move = 1 2.35694e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.879 | 12.879 | 12.879 | 0.0 | 88.48 Neigh | 0.43836 | 0.43836 | 0.43836 | 0.0 | 3.01 Comm | 0.44801 | 0.44801 | 0.44801 | 0.0 | 3.08 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 0.01 Other | | 0.7886 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1091426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091426 -235.98505 -235.98505 -41.791047 189.24702 -155.86231 -158.75785 -235.98505 0 1091500 -235.98588 -235.98588 6.5875902 4.3478952 10.141232 5.2736436 -235.98588 0 1091600 -235.9859 -235.9859 0.04738807 0.044501263 -0.16559452 0.26325746 -235.9859 0 1091700 -235.9859 -235.9859 0.21661263 0.15236184 0.16048807 0.33698799 -235.9859 0 1091800 -235.9859 -235.9859 -0.39349307 -0.50211259 -0.22491992 -0.4534467 -235.9859 0 1091900 -235.9859 -235.9859 -0.029142439 -0.021059732 -0.024114131 -0.042253454 -235.9859 0 1092000 -235.9859 -235.9859 -1.148428e-07 6.5965265e-06 -8.1905983e-05 7.4964928e-05 -235.9859 0 1092100 -235.9859 -235.9859 -2.0047178e-06 1.3755207e-05 -1.526377e-05 -4.5055903e-06 -235.9859 0 1092200 -235.9859 -235.9859 -1.5281766e-07 -5.4727789e-07 4.2923621e-07 -3.4041132e-07 -235.9859 0 1092300 -235.9859 -235.9859 7.4889241e-09 -1.8303654e-08 2.3732862e-08 1.7037563e-08 -235.9859 0 1092315 -235.9859 -235.9859 -3.3723454e-09 -9.3462995e-09 -6.5533982e-09 5.7826617e-09 -235.9859 0 Loop time of 17.7118 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.985047264 -235.985897846 -235.985897846 Force two-norm initial, final = 0.641547 2.86447e-11 Force max component initial, final = 0.411983 2.03378e-11 Final line search alpha, max atom move = 1 2.03378e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.917 | 15.917 | 15.917 | 0.0 | 89.87 Neigh | 0.50871 | 0.50871 | 0.50871 | 0.0 | 2.87 Comm | 0.29081 | 0.29081 | 0.29081 | 0.0 | 1.64 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0026071 | 0.0026071 | 0.0026071 | 0.0 | 0.01 Other | | 0.9922 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1092315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092315 -236.02051 -236.02051 -35.041044 202.51806 -175.94939 -131.6918 -236.02051 0 1092400 -236.02115 -236.02115 -2.8808549 -1.4809281 -2.2949783 -4.8666584 -236.02115 0 1092500 -236.02116 -236.02116 0.20614822 -0.33916625 0.85017829 0.10743262 -236.02116 0 1092600 -236.02116 -236.02116 -0.022375657 -0.015231538 -0.44372829 0.39183285 -236.02116 0 1092700 -236.02116 -236.02116 0.00032319533 0.0014160929 0.04822902 -0.048675527 -236.02116 0 1092800 -236.02116 -236.02116 -0.016727546 -0.034109714 -0.0034506844 -0.01262224 -236.02116 0 1092898 -236.02116 -236.02116 -0.00011307456 0.0008642389 -0.0011335426 -6.9920034e-05 -236.02116 0 Loop time of 12.0034 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.020508925 -236.021163242 -236.021163242 Force two-norm initial, final = 0.654392 3.18282e-06 Force max component initial, final = 0.440829 2.46793e-06 Final line search alpha, max atom move = 1 2.46793e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 87.08 Neigh | 0.5734 | 0.5734 | 0.5734 | 0.0 | 4.78 Comm | 0.30125 | 0.30125 | 0.30125 | 0.0 | 2.51 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.15 Other | | 0.6581 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092898 -236.04087 -236.04087 -19.260709 205.14471 -189.0292 -73.897633 -236.04087 0 1092900 -236.04103 -236.04103 -9.4849334 -6.1760749 -15.502433 -6.7762924 -236.04103 0 1093000 -236.04119 -236.04119 0.27250222 0.1353799 0.99008505 -0.3079583 -236.04119 0 1093100 -236.0412 -236.0412 0.44016462 -0.37540531 0.92201269 0.77388647 -236.0412 0 1093200 -236.0412 -236.0412 -0.40853666 -0.46501012 -0.89071699 0.13011713 -236.0412 0 1093300 -236.0412 -236.0412 -0.015096424 -0.046862645 -0.07037608 0.071949454 -236.0412 0 1093400 -236.0412 -236.0412 0.043191968 -0.013821132 0.041609656 0.10178738 -236.0412 0 1093500 -236.0412 -236.0412 0.011192644 0.016895054 0.028399556 -0.011716677 -236.0412 0 1093562 -236.0412 -236.0412 0.0068175036 0.0051514248 0.010210668 0.0050904186 -236.0412 0 Loop time of 13.2021 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.040869816 -236.041197809 -236.041197809 Force two-norm initial, final = 0.629486 3.11089e-05 Force max component initial, final = 0.446509 2.22304e-05 Final line search alpha, max atom move = 1 2.22304e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.865 | 11.865 | 11.865 | 0.0 | 89.87 Neigh | 0.21061 | 0.21061 | 0.21061 | 0.0 | 1.60 Comm | 0.32635 | 0.32635 | 0.32635 | 0.0 | 2.47 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.018483 | 0.018483 | 0.018483 | 0.0 | 0.14 Other | | 0.7815 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093562 -236.03814 -236.03814 2.6285924 191.25735 -193.86014 10.488566 -236.03814 0 1093600 -236.03832 -236.03832 -1.4841669 2.7779598 -0.92284986 -6.3076108 -236.03832 0 1093700 -236.03832 -236.03832 -0.17984839 0.33511446 -0.76203615 -0.11262348 -236.03832 0 1093800 -236.03832 -236.03832 -0.13491428 -0.083972271 -0.31747686 -0.0032937017 -236.03832 0 1093900 -236.03832 -236.03832 0.045251744 0.059418304 -0.034453195 0.11079012 -236.03832 0 1094000 -236.03832 -236.03832 0.10485432 0.099960372 -0.11456036 0.32916294 -236.03832 0 1094100 -236.03832 -236.03832 0.084303909 -0.12444562 0.18624596 0.19111139 -236.03832 0 1094200 -236.03832 -236.03832 0.18162329 0.17002196 0.17869829 0.19614963 -236.03832 0 1094300 -236.03832 -236.03832 0.0078508417 0.024735706 0.055905587 -0.057088769 -236.03832 0 1094400 -236.03832 -236.03832 0.01347498 0.081404904 -0.011224614 -0.02975535 -236.03832 0 1094486 -236.03832 -236.03832 0.0011298373 0.028333421 -0.00588189 -0.01906202 -236.03832 0 Loop time of 18.1764 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.038141505 -236.038319211 -236.038319211 Force two-norm initial, final = 0.593377 8.56902e-05 Force max component initial, final = 0.421928 6.16446e-05 Final line search alpha, max atom move = 1 6.16446e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.633 | 16.633 | 16.633 | 0.0 | 91.51 Neigh | 0.13676 | 0.13676 | 0.13676 | 0.0 | 0.75 Comm | 0.40614 | 0.40614 | 0.40614 | 0.0 | 2.23 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.023201 | 0.023201 | 0.023201 | 0.0 | 0.13 Other | | 0.9771 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1094486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094486 -236.00617 -236.00617 31.925629 163.08422 -189.35859 122.05125 -236.00617 0 1094500 -236.00664 -236.00664 -3.0398855 15.850703 8.9553186 -33.925678 -236.00664 0 1094600 -236.00673 -236.00673 -2.5668652 -5.3430868 -5.9869789 3.6294701 -236.00673 0 1094700 -236.00675 -236.00675 -0.72377773 1.3895002 -1.771341 -1.7894923 -236.00675 0 1094800 -236.00675 -236.00675 -0.28064344 -0.33284203 -0.33624726 -0.17284102 -236.00675 0 1094900 -236.00675 -236.00675 -0.02855803 -0.0054026464 -0.01225795 -0.068013495 -236.00675 0 1095000 -236.00675 -236.00675 0.027946361 0.041021965 0.027505096 0.01531202 -236.00675 0 1095100 -236.00675 -236.00675 -0.00028625742 -0.00042638455 -0.00049975012 6.7362411e-05 -236.00675 0 1095200 -236.00675 -236.00675 -1.7511412e-05 -1.3261982e-05 -6.5788951e-06 -3.269336e-05 -236.00675 0 1095300 -236.00675 -236.00675 1.4992048e-08 8.2685111e-09 2.6139393e-08 1.0568239e-08 -236.00675 0 1095318 -236.00675 -236.00675 4.3842832e-08 3.3889268e-08 3.4616188e-08 6.302304e-08 -236.00675 0 Loop time of 17.1515 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.006168059 -236.006747366 -236.006747366 Force two-norm initial, final = 0.609171 1.73237e-10 Force max component initial, final = 0.412128 1.37157e-10 Final line search alpha, max atom move = 1 1.37157e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.971 | 14.971 | 14.971 | 0.0 | 87.29 Neigh | 0.89149 | 0.89149 | 0.89149 | 0.0 | 5.20 Comm | 0.36237 | 0.36237 | 0.36237 | 0.0 | 2.11 Output | 0.016747 | 0.016747 | 0.016747 | 0.0 | 0.10 Modify | 0.051278 | 0.051278 | 0.051278 | 0.0 | 0.30 Other | | 0.8587 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 128 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 : 1095318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095318 -235.94239 -235.94239 63.755598 120.65452 -175.89642 246.5087 -235.94239 0 1095400 -235.9442 -235.9442 11.544295 15.708792 0.57573232 18.34836 -235.9442 0 1095500 -235.94421 -235.94421 0.47472268 0.3977266 1.7879688 -0.76152733 -235.94421 0 1095600 -235.94421 -235.94421 -0.089816211 -1.0717974 0.11783278 0.68451602 -235.94421 0 1095700 -235.94421 -235.94421 0.1909514 0.3099048 0.24951737 0.013432038 -235.94421 0 1095800 -235.94421 -235.94421 -0.10505421 -0.1409988 -0.014295601 -0.15986823 -235.94421 0 1095900 -235.94421 -235.94421 0.001148742 -0.015711785 -0.037273263 0.056431274 -235.94421 0 1096000 -235.94421 -235.94421 0.03368557 0.046637283 0.037266227 0.017153201 -235.94421 0 1096100 -235.94421 -235.94421 -0.0089541502 -0.015494235 -0.0051864328 -0.0061817825 -235.94421 0 1096200 -235.94421 -235.94421 0.0019972567 -0.0045677596 0.015001973 -0.0044424431 -235.94421 0 1096300 -235.94421 -235.94421 2.7285649e-05 -3.3360895e-05 2.6150681e-05 8.906716e-05 -235.94421 0 1096400 -235.94421 -235.94421 3.7437994e-07 -1.4647228e-05 1.4284964e-05 1.4854031e-06 -235.94421 0 1096500 -235.94421 -235.94421 1.5325848e-09 2.4463462e-09 -3.8592999e-09 6.0107082e-09 -235.94421 0 1096543 -235.94421 -235.94421 -3.7149953e-09 8.0741405e-09 7.5702118e-09 -2.6789338e-08 -235.94421 0 Loop time of 24.4855 on 1 procs for 1225 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.942390766 -235.944213921 -235.944213921 Force two-norm initial, final = 0.722087 6.35172e-11 Force max component initial, final = 0.53655 5.8302e-11 Final line search alpha, max atom move = 1 5.8302e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.998 | 21.998 | 21.998 | 0.0 | 89.84 Neigh | 0.537 | 0.537 | 0.537 | 0.0 | 2.19 Comm | 0.57614 | 0.57614 | 0.57614 | 0.0 | 2.35 Output | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.00 Modify | 0.0037162 | 0.0037162 | 0.0037162 | 0.0 | 0.02 Other | | 1.37 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1096543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096543 -235.8489 -235.8489 94.234128 69.145431 -155.99471 369.55167 -235.8489 0 1096600 -235.85255 -235.85255 -5.3998112 -4.4302205 1.4368441 -13.206057 -235.85255 0 1096700 -235.85269 -235.85269 -1.2562157 0.20244525 -3.1961347 -0.77495765 -235.85269 0 1096800 -235.85269 -235.85269 1.6774033 2.469222 4.1273514 -1.5643636 -235.85269 0 1096900 -235.8527 -235.8527 3.8970469 5.1000689 4.0484644 2.5426075 -235.8527 0 1097000 -235.8527 -235.8527 0.2574476 0.29833933 -0.16652356 0.64052702 -235.8527 0 1097100 -235.8527 -235.8527 0.1983292 0.094064495 0.13057336 0.37034973 -235.8527 0 1097200 -235.8527 -235.8527 -0.13086838 0.064042951 -0.36164027 -0.095007833 -235.8527 0 1097300 -235.8527 -235.8527 0.06048524 0.085796828 0.040372283 0.05528661 -235.8527 0 1097400 -235.8527 -235.8527 0.010174806 0.011984466 0.0091748986 0.0093650551 -235.8527 0 1097500 -235.8527 -235.8527 0.0077361694 0.0089094295 0.0058352176 0.008463861 -235.8527 0 1097600 -235.8527 -235.8527 0.061818585 0.059328026 0.064840532 0.061287197 -235.8527 0 1097700 -235.8527 -235.8527 -0.00016931797 -0.00019999594 -0.00015932002 -0.00014863794 -235.8527 0 1097800 -235.8527 -235.8527 -1.0141233e-06 1.6904646e-06 9.2958799e-07 -5.6624226e-06 -235.8527 0 1097900 -235.8527 -235.8527 -4.8559973e-10 2.5966029e-09 -4.7325201e-09 6.7911794e-10 -235.8527 0 1098000 -235.8527 -235.8527 1.6429402e-09 -8.6041247e-10 3.7611781e-09 2.0280548e-09 -235.8527 0 1098071 -235.8527 -235.8527 9.3913675e-11 1.3387218e-10 -6.7088886e-11 2.1495773e-10 -235.8527 0 Loop time of 30.9315 on 1 procs for 1528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.848900874 -235.85270118 -235.85270118 Force two-norm initial, final = 0.908066 2.05144e-12 Force max component initial, final = 0.804484 4.6786e-13 Final line search alpha, max atom move = 1 4.6786e-13 Iterations, force evaluations = 1528 3056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.305 | 27.305 | 27.305 | 0.0 | 88.28 Neigh | 1.1669 | 1.1669 | 1.1669 | 0.0 | 3.77 Comm | 0.7648 | 0.7648 | 0.7648 | 0.0 | 2.47 Output | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.00 Modify | 0.037096 | 0.037096 | 0.037096 | 0.0 | 0.12 Other | | 1.657 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 172 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098071 -235.73193 -235.73193 119.92247 16.045671 -131.87487 475.5966 -235.73193 0 1098100 -235.73728 -235.73728 -11.000758 -43.99841 7.8286143 3.1675225 -235.73728 0 1098200 -235.73792 -235.73792 -2.2966071 -3.1244117 -0.68102412 -3.0843856 -235.73792 0 1098300 -235.73793 -235.73793 -0.6588862 -1.2821991 -1.4940701 0.79961057 -235.73793 0 1098400 -235.73793 -235.73793 0.19164307 -0.16789741 1.0038851 -0.26105846 -235.73793 0 1098500 -235.73793 -235.73793 -0.21871098 0.21357755 -0.13318324 -0.73652725 -235.73793 0 1098600 -235.73793 -235.73793 0.0017767364 -0.0038022904 0.02023996 -0.011107461 -235.73793 0 1098620 -235.73793 -235.73793 -0.00082062724 -0.0024726059 -0.00051749102 0.0005282152 -235.73793 0 Loop time of 11.4484 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 = -235.731932935 -235.737934104 -235.737934104 Force two-norm initial, final = 1.10453 7.04596e-06 Force max component initial, final = 1.03557 5.38584e-06 Final line search alpha, max atom move = 1 5.38584e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7547 | 9.7547 | 9.7547 | 0.0 | 85.21 Neigh | 0.7399 | 0.7399 | 0.7399 | 0.0 | 6.46 Comm | 0.30018 | 0.30018 | 0.30018 | 0.0 | 2.62 Output | 0.01658 | 0.01658 | 0.01658 | 0.0 | 0.14 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.01 Other | | 0.6355 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098620 -235.60003 -235.60003 138.05472 -32.526851 -106.94694 553.63796 -235.60003 0 1098700 -235.60766 -235.60766 -3.7396255 10.098406 -9.4075317 -11.909751 -235.60766 0 1098800 -235.60784 -235.60784 -2.0421546 -7.1327249 1.1396907 -0.13342965 -235.60784 0 1098900 -235.60784 -235.60784 0.075115154 -0.13518362 0.58748252 -0.22695344 -235.60784 0 1099000 -235.60784 -235.60784 0.02371186 0.46687301 -0.035450034 -0.36028739 -235.60784 0 1099100 -235.60784 -235.60784 -0.003253003 0.14519565 0.0016591821 -0.15661384 -235.60784 0 1099200 -235.60784 -235.60784 -0.00382611 -0.0023722193 -0.0036116528 -0.0054944578 -235.60784 0 1099300 -235.60784 -235.60784 -0.0003796999 -0.00064365 -0.0021368379 0.0016413882 -235.60784 0 1099366 -235.60784 -235.60784 4.4174392e-05 0.00012005074 -3.1755899e-05 4.422834e-05 -235.60784 0 Loop time of 15.6271 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.600028961 -235.607843937 -235.607843937 Force two-norm initial, final = 1.26411 4.75198e-07 Force max component initial, final = 1.20586 2.61608e-07 Final line search alpha, max atom move = 1 2.61608e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 85.04 Neigh | 1.1039 | 1.1039 | 1.1039 | 0.0 | 7.06 Comm | 0.40676 | 0.40676 | 0.40676 | 0.0 | 2.60 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.002274 | 0.002274 | 0.002274 | 0.0 | 0.01 Other | | 0.8245 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 150 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 : 1099366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099366 -235.46192 -235.46192 148.91323 -70.612307 -83.222601 600.5746 -235.46192 0 1099400 -235.47009 -235.47009 4.7273224 -18.735476 36.216651 -3.2992071 -235.47009 0 1099500 -235.47072 -235.47072 -0.22452889 0.5692413 0.68110998 -1.9239379 -235.47072 0 1099600 -235.47072 -235.47072 0.26342524 0.7539098 -0.366665 0.40303094 -235.47072 0 1099700 -235.47072 -235.47072 -0.043605048 -0.43327648 0.40467253 -0.1022112 -235.47072 0 1099800 -235.47072 -235.47072 -0.045748901 -0.34880088 0.20881785 0.0027363284 -235.47072 0 1099900 -235.47072 -235.47072 -0.0041136633 -0.0035167403 -0.09326588 0.084441631 -235.47072 0 1100000 -235.47072 -235.47072 -0.039980449 -0.012960456 -0.03646012 -0.07052077 -235.47072 0 1100100 -235.47072 -235.47072 0.032205989 0.038569851 0.036208059 0.021840057 -235.47072 0 1100200 -235.47072 -235.47072 5.5692169e-05 0.00012629581 -1.5976047e-05 5.6756741e-05 -235.47072 0 1100300 -235.47072 -235.47072 8.837408e-08 -7.3829929e-07 3.0049009e-07 7.0293143e-07 -235.47072 0 1100400 -235.47072 -235.47072 -1.3087045e-09 1.3829877e-08 -1.2460497e-08 -5.295493e-09 -235.47072 0 1100420 -235.47072 -235.47072 -9.7216064e-10 -2.3006657e-09 -2.8439298e-09 2.2281135e-09 -235.47072 0 Loop time of 21.1177 on 1 procs for 1054 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.461917201 -235.470723983 -235.470723983 Force two-norm initial, final = 1.36575 1.69492e-11 Force max component initial, final = 1.30855 6.19897e-12 Final line search alpha, max atom move = 1 6.19897e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.582 | 18.582 | 18.582 | 0.0 | 87.99 Neigh | 0.70172 | 0.70172 | 0.70172 | 0.0 | 3.32 Comm | 0.5436 | 0.5436 | 0.5436 | 0.0 | 2.57 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.002878 | 0.002878 | 0.002878 | 0.0 | 0.01 Other | | 1.287 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100420 -235.32511 -235.32511 150.2296 -98.166459 -63.803704 612.65896 -235.32511 0 1100500 -235.33385 -235.33385 -12.870702 -13.731707 -3.4339545 -21.446446 -235.33385 0 1100600 -235.33399 -235.33399 -0.061539981 0.94461831 1.6650584 -2.7942966 -235.33399 0 1100700 -235.334 -235.334 0.14627777 -0.016278509 1.3957782 -0.94066637 -235.334 0 1100800 -235.334 -235.334 -0.021669183 -0.019613056 -0.013442439 -0.031952055 -235.334 0 1100900 -235.334 -235.334 0.0056900877 0.046431439 0.031951538 -0.061312714 -235.334 0 1101000 -235.334 -235.334 0.00072459445 0.003717803 -0.00060531871 -0.00093870094 -235.334 0 1101100 -235.334 -235.334 -6.4434717e-06 0.00013355923 -7.8222601e-05 -7.4667047e-05 -235.334 0 1101200 -235.334 -235.334 3.7704075e-08 2.1007965e-08 5.4294633e-08 3.7809628e-08 -235.334 0 1101300 -235.334 -235.334 4.5490642e-11 -1.0736687e-09 8.1868912e-10 3.9145151e-10 -235.334 0 1101372 -235.334 -235.334 1.3081823e-09 7.6755752e-09 -3.8196295e-09 6.8601122e-11 -235.334 0 Loop time of 19.6141 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.325112994 -235.333998441 -235.333998441 Force two-norm initial, final = 1.39505 1.91248e-11 Force max component initial, final = 1.33541 1.67408e-11 Final line search alpha, max atom move = 1 1.67408e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.041 | 17.041 | 17.041 | 0.0 | 86.88 Neigh | 1.1353 | 1.1353 | 1.1353 | 0.0 | 5.79 Comm | 0.41116 | 0.41116 | 0.41116 | 0.0 | 2.10 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0027509 | 0.0027509 | 0.0027509 | 0.0 | 0.01 Other | | 1.024 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101372 -235.19537 -235.19537 145.09847 -113.50545 -47.331683 596.13255 -235.19537 0 1101400 -235.20264 -235.20264 -16.827842 -37.865406 -26.942501 14.324381 -235.20264 0 1101500 -235.20355 -235.20355 0.60812004 0.14891612 -0.28885495 1.9642989 -235.20355 0 1101600 -235.20357 -235.20357 0.78002715 0.64736857 0.39026221 1.3024507 -235.20357 0 1101700 -235.20358 -235.20358 0.019927402 0.020009832 0.070443351 -0.030670976 -235.20358 0 1101800 -235.20358 -235.20358 0.14482794 0.040638729 -0.029869436 0.42371453 -235.20358 0 1101900 -235.20358 -235.20358 -0.089374492 -0.083790603 -0.039830571 -0.1445023 -235.20358 0 1102000 -235.20358 -235.20358 -0.095953168 -0.033328469 -0.19004989 -0.064481145 -235.20358 0 1102100 -235.20358 -235.20358 0.025168948 0.024052284 -0.10903612 0.16049068 -235.20358 0 1102200 -235.20358 -235.20358 -0.00017944154 -0.000423076 -0.00045738944 0.00034214083 -235.20358 0 1102300 -235.20358 -235.20358 -3.5707206e-05 -3.6639665e-06 -3.6909658e-05 -6.6547992e-05 -235.20358 0 1102303 -235.20358 -235.20358 2.097967e-05 3.3536104e-05 9.9730489e-06 1.9429856e-05 -235.20358 0 Loop time of 19.0168 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195372841 -235.203576544 -235.203576544 Force two-norm initial, final = 1.36082 1.08774e-07 Force max component initial, final = 1.29993 7.31738e-08 Final line search alpha, max atom move = 1 7.31738e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.655 | 16.655 | 16.655 | 0.0 | 87.58 Neigh | 0.77853 | 0.77853 | 0.77853 | 0.0 | 4.09 Comm | 0.40233 | 0.40233 | 0.40233 | 0.0 | 2.12 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0028119 | 0.0028119 | 0.0028119 | 0.0 | 0.01 Other | | 1.178 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 126 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 : 1102303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102303 -235.20368 -235.20368 -0.1043869 -0.0070395637 0.12588097 -0.4320021 -235.20368 0 1102377 -235.20368 -235.20368 -9.3899225e-07 -0.00018361051 1.5020623e-05 0.00016577291 -235.20368 0 Loop time of 1.45351 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203675088 -235.203675092 -235.203675092 Force two-norm initial, final = 0.00100497 1.15058e-06 Force max component initial, final = 0.000942419 4.00549e-07 Final line search alpha, max atom move = 1 4.00549e-07 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3698 | 1.3698 | 1.3698 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Other | | 0.06526 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102377 -235.07689 -235.07689 134.63319 -117.86976 -34.590275 556.35962 -235.07689 0 1102400 -235.083 -235.083 -7.4084926 -35.644614 -20.215723 33.63486 -235.083 0 1102500 -235.08389 -235.08389 -1.4221915 1.6554333 -1.5329914 -4.3890163 -235.08389 0 1102600 -235.08391 -235.08391 0.68071935 2.1588643 -0.43338648 0.3166802 -235.08391 0 1102700 -235.08391 -235.08391 -0.30135027 -0.53237518 -0.44001329 0.068337657 -235.08391 0 1102800 -235.08391 -235.08391 0.07381425 -0.10862089 0.034875994 0.29518765 -235.08391 0 1102900 -235.08391 -235.08391 0.12808307 0.0072347495 0.032154261 0.34486019 -235.08391 0 1103000 -235.08391 -235.08391 0.017650152 0.071831199 0.06255053 -0.081431273 -235.08391 0 1103100 -235.08391 -235.08391 0.024128204 0.039713618 0.0080993924 0.024571601 -235.08391 0 1103200 -235.08391 -235.08391 0.00025208978 0.00097258169 0.0011005406 -0.001316853 -235.08391 0 1103300 -235.08391 -235.08391 -3.4635406e-05 -6.2340626e-05 -4.6053858e-05 4.4882647e-06 -235.08391 0 1103400 -235.08391 -235.08391 1.0280811e-06 9.904181e-07 1.4543621e-06 6.3946303e-07 -235.08391 0 1103435 -235.08391 -235.08391 -1.0202556e-07 2.6557264e-07 -2.1484317e-07 -3.5680615e-07 -235.08391 0 Loop time of 21.4081 on 1 procs for 1058 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.076892715 -235.083906484 -235.083906484 Force two-norm initial, final = 1.2734 1.08046e-09 Force max component initial, final = 1.21371 7.78293e-10 Final line search alpha, max atom move = 1 7.78293e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.816 | 18.816 | 18.816 | 0.0 | 87.89 Neigh | 0.90414 | 0.90414 | 0.90414 | 0.0 | 4.22 Comm | 0.38329 | 0.38329 | 0.38329 | 0.0 | 1.79 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.00 Modify | 0.0029616 | 0.0029616 | 0.0029616 | 0.0 | 0.01 Other | | 1.301 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 128 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 : 1103435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103435 -234.97217 -234.97217 121.57816 -113.57134 -24.190573 502.4964 -234.97217 0 1103500 -234.97766 -234.97766 7.7996519 14.602399 7.5671252 1.2294314 -234.97766 0 1103600 -234.97776 -234.97776 -1.2839232 -4.7024157 -0.66873856 1.5193848 -234.97776 0 1103700 -234.97777 -234.97777 -0.5172258 -0.62999753 0.15499131 -1.0766712 -234.97777 0 1103800 -234.97777 -234.97777 -1.1507248 -1.0040636 -0.33808914 -2.1100217 -234.97777 0 1103900 -234.97777 -234.97777 0.26624219 0.91651554 0.34049174 -0.45828071 -234.97777 0 1104000 -234.97777 -234.97777 0.01326631 0.023250857 -0.032074447 0.048622519 -234.97777 0 1104100 -234.97777 -234.97777 -0.068712699 -0.1394286 -0.016208548 -0.050500945 -234.97777 0 1104200 -234.97777 -234.97777 0.010022487 0.025603232 -0.036950705 0.041414935 -234.97777 0 1104300 -234.97777 -234.97777 -0.00069055283 0.0017680749 -0.00076736982 -0.0030723635 -234.97777 0 1104384 -234.97777 -234.97777 -0.0017194313 -0.00095531997 0.00063441544 -0.0048373893 -234.97777 0 Loop time of 19.287 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.972167153 -234.977773074 -234.977773074 Force two-norm initial, final = 1.15212 1.10307e-05 Force max component initial, final = 1.09664 1.05562e-05 Final line search alpha, max atom move = 1 1.05562e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 86.95 Neigh | 1.0024 | 1.0024 | 1.0024 | 0.0 | 5.20 Comm | 0.41542 | 0.41542 | 0.41542 | 0.0 | 2.15 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0025072 | 0.0025072 | 0.0025072 | 0.0 | 0.01 Other | | 1.096 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 138 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 : 1104384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104384 -234.883 -234.883 103.6096 -103.40297 -17.879842 432.11161 -234.883 0 1104400 -234.88647 -234.88647 10.925067 8.4804553 16.498226 7.7965203 -234.88647 0 1104500 -234.88713 -234.88713 0.69157693 0.60437257 0.41888216 1.0514761 -234.88713 0 1104600 -234.88713 -234.88713 0.43296021 0.05922657 0.8508201 0.38883395 -234.88713 0 1104700 -234.88713 -234.88713 0.25484777 0.64196941 0.026373577 0.096200317 -234.88713 0 1104800 -234.88713 -234.88713 0.069057796 0.17327554 -0.036700116 0.070597962 -234.88713 0 1104900 -234.88713 -234.88713 0.23371286 -0.043756837 0.43161999 0.31327542 -234.88713 0 1105000 -234.88713 -234.88713 0.064031122 0.0050693272 0.081947849 0.10507619 -234.88713 0 1105100 -234.88713 -234.88713 0.052434957 0.1243706 -0.072997778 0.10593205 -234.88713 0 1105133 -234.88713 -234.88713 -0.026735086 -0.02546929 -0.023794635 -0.030941332 -234.88713 0 Loop time of 15.314 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.882998889 -234.887134168 -234.887134168 Force two-norm initial, final = 0.993275 0.000102377 Force max component initial, final = 0.943389 6.75473e-05 Final line search alpha, max atom move = 1 6.75473e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.455 | 13.455 | 13.455 | 0.0 | 87.86 Neigh | 0.88344 | 0.88344 | 0.88344 | 0.0 | 5.77 Comm | 0.23564 | 0.23564 | 0.23564 | 0.0 | 1.54 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 0.01 Other | | 0.7368 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 116 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 : 1105133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105133 -234.8103 -234.8103 83.749129 -89.753802 -12.686856 353.68804 -234.8103 0 1105200 -234.81301 -234.81301 -10.625112 6.1429961 -19.82154 -18.196793 -234.81301 0 1105300 -234.81307 -234.81307 -0.50392053 1.2756201 0.1002863 -2.887668 -234.81307 0 1105400 -234.81307 -234.81307 -1.2354958 0.0031832101 -1.0699665 -2.639704 -234.81307 0 1105500 -234.81307 -234.81307 -0.11484544 -0.13914084 -0.039650305 -0.16574518 -234.81307 0 1105600 -234.81307 -234.81307 -0.10272086 -0.13143222 -0.14656719 -0.030163157 -234.81307 0 1105700 -234.81307 -234.81307 0.0092459074 -0.0081052981 -0.0096397427 0.045482763 -234.81307 0 1105800 -234.81307 -234.81307 0.013537573 0.014477814 0.014824083 0.011310822 -234.81307 0 1105900 -234.81307 -234.81307 -6.3347539e-05 -0.0015224203 0.0016271589 -0.0002947812 -234.81307 0 1106000 -234.81307 -234.81307 -1.1950257e-05 -1.2762949e-05 -1.2012877e-05 -1.1074946e-05 -234.81307 0 1106100 -234.81307 -234.81307 -3.1131856e-09 -3.512948e-09 -4.8310682e-09 -9.955405e-10 -234.81307 0 1106200 -234.81307 -234.81307 -1.9630711e-09 -1.942823e-09 2.4100372e-09 -6.3564274e-09 -234.81307 0 1106288 -234.81307 -234.81307 -2.732266e-10 -7.4522027e-10 -1.2889979e-09 1.2145384e-09 -234.81307 0 Loop time of 23.0655 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.810300614 -234.813074041 -234.813074041 Force two-norm initial, final = 0.815582 4.44824e-12 Force max component initial, final = 0.772428 2.81568e-12 Final line search alpha, max atom move = 1 2.81568e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.48 | 20.48 | 20.48 | 0.0 | 88.79 Neigh | 0.71374 | 0.71374 | 0.71374 | 0.0 | 3.09 Comm | 0.4504 | 0.4504 | 0.4504 | 0.0 | 1.95 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.019591 | 0.019591 | 0.019591 | 0.0 | 0.08 Other | | 1.401 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1106288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106288 -234.75455 -234.75455 64.709995 -70.201731 -8.3185782 272.65029 -234.75455 0 1106300 -234.75586 -234.75586 24.876939 21.052735 14.764012 38.81407 -234.75586 0 1106400 -234.75619 -234.75619 1.3669651 -4.28128 0.57884932 7.803326 -234.75619 0 1106500 -234.7562 -234.7562 -0.52503258 1.3445932 -0.98748306 -1.9322079 -234.7562 0 1106600 -234.7562 -234.7562 0.028261292 -0.013920755 0.13083748 -0.032132848 -234.7562 0 1106700 -234.7562 -234.7562 0.008470763 0.010084376 0.017381804 -0.0020538909 -234.7562 0 1106800 -234.7562 -234.7562 -0.0024923204 0.0089865541 0.0042767787 -0.020740294 -234.7562 0 1106900 -234.7562 -234.7562 8.4283738e-07 -0.00030235083 0.00062826797 -0.00032338863 -234.7562 0 1107000 -234.7562 -234.7562 -7.8687112e-05 -7.9528431e-05 -7.9318995e-05 -7.7213909e-05 -234.7562 0 1107100 -234.7562 -234.7562 1.7791549e-09 3.0306502e-09 4.9533564e-09 -2.6465419e-09 -234.7562 0 1107200 -234.7562 -234.7562 3.9294082e-09 1.958203e-09 1.2523246e-09 8.577697e-09 -234.7562 0 1107224 -234.7562 -234.7562 6.6902108e-11 7.1907897e-10 -2.9087502e-10 -2.2749763e-10 -234.7562 0 Loop time of 18.6444 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.754546919 -234.756197714 -234.756197714 Force two-norm initial, final = 0.629155 7.14865e-12 Force max component initial, final = 0.59561 1.84315e-12 Final line search alpha, max atom move = 1 1.84315e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.634 | 16.634 | 16.634 | 0.0 | 89.22 Neigh | 0.56281 | 0.56281 | 0.56281 | 0.0 | 3.02 Comm | 0.38039 | 0.38039 | 0.38039 | 0.0 | 2.04 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.01 Other | | 1.064 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107224 -234.71602 -234.71602 44.768363 -49.642131 -4.9684644 188.91568 -234.71602 0 1107300 -234.7168 -234.7168 -0.95005806 -4.4781779 -2.1277696 3.7557733 -234.7168 0 1107400 -234.71682 -234.71682 0.39311766 0.60559526 0.43548511 0.1382726 -234.71682 0 1107500 -234.71682 -234.71682 -0.16142066 -0.039943137 -0.14863526 -0.29568358 -234.71682 0 1107600 -234.71682 -234.71682 0.022038402 0.021572157 0.015715893 0.028827156 -234.71682 0 1107700 -234.71682 -234.71682 -0.00092611776 -0.002110172 -0.0016913197 0.0010231385 -234.71682 0 1107800 -234.71682 -234.71682 -0.00024297845 0.00024909555 -0.00051226406 -0.00046576685 -234.71682 0 1107857 -234.71682 -234.71682 -0.00013406481 0.0005679789 -0.00060025067 -0.00036992267 -234.71682 0 Loop time of 12.6104 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.716023839 -234.716824431 -234.716824431 Force two-norm initial, final = 0.436481 2.21826e-06 Force max component initial, final = 0.412778 1.31169e-06 Final line search alpha, max atom move = 1 1.31169e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.206 | 11.206 | 11.206 | 0.0 | 88.86 Neigh | 0.36552 | 0.36552 | 0.36552 | 0.0 | 2.90 Comm | 0.30055 | 0.30055 | 0.30055 | 0.0 | 2.38 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.01 Other | | 0.7365 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1107857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107857 -234.69483 -234.69483 24.505608 -27.699411 -2.5468542 103.76309 -234.69483 0 1107900 -234.69508 -234.69508 -1.1837439 -1.5386468 -1.3996225 -0.61296238 -234.69508 0 1108000 -234.69508 -234.69508 -1.7943026 -1.8679553 -1.9936929 -1.5212595 -234.69508 0 1108100 -234.69508 -234.69508 -0.87451426 -1.1819304 -0.38974416 -1.0518682 -234.69508 0 1108200 -234.69508 -234.69508 0.77363793 0.67437313 0.91934676 0.72719392 -234.69508 0 1108300 -234.69509 -234.69509 -0.23682412 -0.30619611 -0.28825871 -0.11601754 -234.69509 0 1108400 -234.69509 -234.69509 0.080914201 0.20588604 0.23404645 -0.19718988 -234.69509 0 1108500 -234.69509 -234.69509 -0.088907581 -0.16255814 -0.02850492 -0.075659682 -234.69509 0 1108600 -234.69509 -234.69509 0.0051244622 0.0064147101 0.011435433 -0.002476756 -234.69509 0 1108700 -234.69509 -234.69509 2.4055535e-05 6.5342572e-05 8.0160349e-05 -7.3336315e-05 -234.69509 0 1108800 -234.69509 -234.69509 7.9186213e-07 -2.1518382e-06 2.5213624e-06 2.0060623e-06 -234.69509 0 1108900 -234.69509 -234.69509 2.0441169e-07 2.7414796e-07 3.2815127e-07 1.0935846e-08 -234.69509 0 1108933 -234.69509 -234.69509 1.2677174e-08 2.3285448e-08 4.9385207e-08 -3.4639132e-08 -234.69509 0 Loop time of 21.0786 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.694833457 -234.695086182 -234.695086182 Force two-norm initial, final = 0.240177 1.4553e-10 Force max component initial, final = 0.226755 1.07929e-10 Final line search alpha, max atom move = 1 1.07929e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.233 | 19.233 | 19.233 | 0.0 | 91.24 Neigh | 0.19965 | 0.19965 | 0.19965 | 0.0 | 0.95 Comm | 0.43636 | 0.43636 | 0.43636 | 0.0 | 2.07 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.0030828 | 0.0030828 | 0.0030828 | 0.0 | 0.01 Other | | 1.206 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108933 -234.691 -234.691 4.8723788 -4.901983 -0.34403364 19.863153 -234.691 0 1109000 -234.69102 -234.69102 0.16836719 0.15058128 -0.016250288 0.37077059 -234.69102 0 1109100 -234.69102 -234.69102 0.3045934 0.22542565 0.25928258 0.42907197 -234.69102 0 1109200 -234.69102 -234.69102 0.014509599 0.015135988 0.10858638 -0.080193573 -234.69102 0 1109300 -234.69102 -234.69102 -0.018773059 -0.021206209 -0.013494153 -0.021618815 -234.69102 0 1109400 -234.69102 -234.69102 -0.018919956 -0.022328236 -0.018753102 -0.015678531 -234.69102 0 1109500 -234.69102 -234.69102 0.0016604986 0.01699777 0.0024961925 -0.014512466 -234.69102 0 1109600 -234.69102 -234.69102 0.00023702421 0.00012123832 -0.00015245925 0.00074229355 -234.69102 0 1109700 -234.69102 -234.69102 -4.871955e-05 -0.00016111179 -0.00016097168 0.00017592483 -234.69102 0 1109800 -234.69102 -234.69102 1.0915342e-07 -5.5070631e-08 2.9111613e-08 3.5341928e-07 -234.69102 0 1109861 -234.69102 -234.69102 4.0970723e-09 -5.8523461e-09 5.0936079e-09 1.3049955e-08 -234.69102 0 Loop time of 17.9176 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.691002546 -234.691023458 -234.691023458 Force two-norm initial, final = 0.0470199 6.20822e-11 Force max component initial, final = 0.0434109 2.85206e-11 Final line search alpha, max atom move = 1 2.85206e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.365 | 16.365 | 16.365 | 0.0 | 91.34 Neigh | 0.043411 | 0.043411 | 0.043411 | 0.0 | 0.24 Comm | 0.34289 | 0.34289 | 0.34289 | 0.0 | 1.91 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 0.01 Other | | 1.163 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109861 -234.70454 -234.70454 -15.124525 16.654338 1.9212616 -63.949174 -234.70454 0 1109900 -234.70464 -234.70464 0.04390696 -0.30763686 0.091428684 0.34792905 -234.70464 0 1110000 -234.70465 -234.70465 0.019315305 0.040568185 0.044703965 -0.027326234 -234.70465 0 1110100 -234.70465 -234.70465 -0.058844971 0.086685006 -0.11290969 -0.15031023 -234.70465 0 1110200 -234.70465 -234.70465 -0.0047843125 -0.0066444394 0.0078095149 -0.015518013 -234.70465 0 1110300 -234.70465 -234.70465 0.00010399271 0.00016185648 0.00037272199 -0.00022260034 -234.70465 0 1110400 -234.70465 -234.70465 4.5238056e-06 1.0925414e-05 1.7811421e-05 -1.5165419e-05 -234.70465 0 1110500 -234.70465 -234.70465 5.7784555e-07 1.1148014e-06 4.1102172e-07 2.0771351e-07 -234.70465 0 1110600 -234.70465 -234.70465 1.9343767e-08 -1.195067e-08 1.0318443e-08 5.9663527e-08 -234.70465 0 1110677 -234.70465 -234.70465 9.1836029e-09 6.7957155e-09 8.9169986e-09 1.1838095e-08 -234.70465 0 Loop time of 15.8799 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 = -234.704541853 -234.704647368 -234.704647368 Force two-norm initial, final = 0.148062 4.10357e-11 Force max component initial, final = 0.139763 2.58727e-11 Final line search alpha, max atom move = 1 2.58727e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.45 | 14.45 | 14.45 | 0.0 | 91.00 Neigh | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.80 Comm | 0.31518 | 0.31518 | 0.31518 | 0.0 | 1.98 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.018399 | 0.018399 | 0.018399 | 0.0 | 0.12 Other | | 0.9681 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110677 -234.73544 -234.73544 -34.32776 38.374048 3.9647678 -145.3221 -234.73544 0 1110700 -234.73589 -234.73589 0.71946784 -4.8770379 14.322484 -7.2870423 -234.73589 0 1110800 -234.73594 -234.73594 -0.0023567651 -2.9769803 3.4366604 -0.46675042 -234.73594 0 1110900 -234.73594 -234.73594 -0.1076706 -0.098125729 -0.39078534 0.16589926 -234.73594 0 1111000 -234.73594 -234.73594 -0.10405748 -0.28467049 -0.27246556 0.24496362 -234.73594 0 1111100 -234.73594 -234.73594 0.0086917322 0.011475195 0.0099916338 0.0046083674 -234.73594 0 1111200 -234.73594 -234.73594 0.0050414927 0.0045178587 0.0039089625 0.0066976568 -234.73594 0 1111300 -234.73594 -234.73594 0.00010932113 0.00016144807 0.00018024506 -1.3729732e-05 -234.73594 0 1111370 -234.73594 -234.73594 0.00016503773 0.00010919986 0.00015606997 0.00022984335 -234.73594 0 Loop time of 13.8193 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.735442754 -234.735942298 -234.735942298 Force two-norm initial, final = 0.335963 6.76946e-07 Force max component initial, final = 0.31759 5.02311e-07 Final line search alpha, max atom move = 1 5.02311e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.536 | 12.536 | 12.536 | 0.0 | 90.71 Neigh | 0.38627 | 0.38627 | 0.38627 | 0.0 | 2.80 Comm | 0.21996 | 0.21996 | 0.21996 | 0.0 | 1.59 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 0.01 Other | | 0.675 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1111370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111370 -234.78363 -234.78363 -53.469474 57.502791 6.4759025 -224.38712 -234.78363 0 1111400 -234.78472 -234.78472 3.9630066 24.595223 -17.432149 4.7259458 -234.78472 0 1111500 -234.78481 -234.78481 0.25150646 -0.043081642 -0.50207297 1.299674 -234.78481 0 1111600 -234.78482 -234.78482 0.33507072 0.23486147 -0.19168921 0.96203991 -234.78482 0 1111700 -234.78482 -234.78482 0.18680379 -0.578874 0.20777138 0.931514 -234.78482 0 1111800 -234.78482 -234.78482 0.021522365 -0.019424746 0.018348685 0.065643156 -234.78482 0 1111900 -234.78482 -234.78482 0.011158619 0.094020242 -0.07818174 0.017637356 -234.78482 0 1112000 -234.78482 -234.78482 0.00041783226 -6.0206007e-05 0.00077497595 0.00053872683 -234.78482 0 1112100 -234.78482 -234.78482 -8.9273332e-07 -1.0463009e-06 -8.7994124e-07 -7.5195785e-07 -234.78482 0 1112200 -234.78482 -234.78482 5.9657325e-09 6.250259e-09 8.227813e-09 3.4191255e-09 -234.78482 0 1112300 -234.78482 -234.78482 1.3356867e-08 -2.8921888e-09 3.2559114e-08 1.0403676e-08 -234.78482 0 1112311 -234.78482 -234.78482 -2.0244129e-09 -9.2604133e-10 -2.7555137e-09 -2.3916838e-09 -234.78482 0 Loop time of 18.6248 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 = -234.783629925 -234.784816201 -234.784816201 Force two-norm initial, final = 0.517625 1.65982e-11 Force max component initial, final = 0.490321 6.02035e-12 Final line search alpha, max atom move = 1 6.02035e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.482 | 16.482 | 16.482 | 0.0 | 88.50 Neigh | 0.52594 | 0.52594 | 0.52594 | 0.0 | 2.82 Comm | 0.40715 | 0.40715 | 0.40715 | 0.0 | 2.19 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0023925 | 0.0023925 | 0.0023925 | 0.0 | 0.01 Other | | 1.206 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1112311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112311 -234.8489 -234.8489 -71.189782 75.89082 9.7400002 -299.20017 -234.8489 0 1112400 -234.85098 -234.85098 3.7534044 14.214015 -1.83935 -1.1144518 -234.85098 0 1112500 -234.85104 -234.85104 -1.9773767 -4.0025562 -3.3360346 1.4064608 -234.85104 0 1112600 -234.85104 -234.85104 -0.17375532 -0.27994611 -0.25621011 0.014890275 -234.85104 0 1112700 -234.85104 -234.85104 0.084083298 0.087422721 0.11611975 0.048707422 -234.85104 0 1112800 -234.85104 -234.85104 0.041620119 0.035444794 0.13902618 -0.049610614 -234.85104 0 1112900 -234.85104 -234.85104 0.0077637864 -0.0015748394 0.011876408 0.012989791 -234.85104 0 1113000 -234.85104 -234.85104 0.0039837945 0.0080371947 0.0038439974 7.0191302e-05 -234.85104 0 1113100 -234.85104 -234.85104 8.7682588e-06 7.9100529e-05 -2.7298981e-05 -2.5496772e-05 -234.85104 0 1113179 -234.85104 -234.85104 -9.3325294e-09 -1.6119204e-08 7.59642e-09 -1.9474804e-08 -234.85104 0 Loop time of 17.7895 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 = -234.848901652 -234.85103704 -234.85103704 Force two-norm initial, final = 0.689807 4.95598e-10 Force max component initial, final = 0.653678 1.23873e-10 Final line search alpha, max atom move = 1 1.23873e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.223 | 15.223 | 15.223 | 0.0 | 85.57 Neigh | 0.984 | 0.984 | 0.984 | 0.0 | 5.53 Comm | 0.40165 | 0.40165 | 0.40165 | 0.0 | 2.26 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.03471 | 0.03471 | 0.03471 | 0.0 | 0.20 Other | | 1.146 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113179 -234.93085 -234.93085 -88.35985 90.231162 14.266173 -369.57688 -234.93085 0 1113200 -234.93381 -234.93381 -63.920641 -89.036008 -120.54838 17.822468 -234.93381 0 1113300 -234.93416 -234.93416 -0.18767088 -0.37288845 -0.2546036 0.064479398 -234.93416 0 1113400 -234.93416 -234.93416 -0.50340257 -0.55819874 -0.29768439 -0.65432457 -234.93416 0 1113500 -234.93416 -234.93416 0.019202312 -0.25365241 0.25892614 0.052333208 -234.93416 0 1113600 -234.93416 -234.93416 -0.17084639 -0.14786583 -0.106829 -0.25784433 -234.93416 0 1113700 -234.93416 -234.93416 0.11425104 0.084835061 0.27453837 -0.016620316 -234.93416 0 1113800 -234.93416 -234.93416 -0.033077675 -0.0081380322 -0.020577092 -0.070517901 -234.93416 0 1113900 -234.93416 -234.93416 -0.00500837 -0.018534077 0.00012215345 0.0033868136 -234.93416 0 1113945 -234.93416 -234.93416 0.011285383 -0.017451265 0.024868908 0.026438506 -234.93416 0 Loop time of 15.5402 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 = -234.930852692 -234.934163516 -234.934163516 Force two-norm initial, final = 0.850327 9.24914e-05 Force max component initial, final = 0.807235 5.77504e-05 Final line search alpha, max atom move = 1 5.77504e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.555 | 13.555 | 13.555 | 0.0 | 87.23 Neigh | 0.71332 | 0.71332 | 0.71332 | 0.0 | 4.59 Comm | 0.33585 | 0.33585 | 0.33585 | 0.0 | 2.16 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.01833 | 0.01833 | 0.01833 | 0.0 | 0.12 Other | | 0.9173 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1113945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113945 -235.02873 -235.02873 -103.947 100.81565 19.803464 -432.46011 -235.02873 0 1114000 -235.03324 -235.03324 17.455733 1.5026396 34.704745 16.159814 -235.03324 0 1114100 -235.03334 -235.03334 -0.083463517 -8.6004486 6.3534125 1.9966456 -235.03334 0 1114200 -235.03335 -235.03335 -0.14915008 -0.52799844 0.64800222 -0.56745403 -235.03335 0 1114300 -235.03335 -235.03335 -0.11621242 -0.15723392 -0.16801969 -0.023383663 -235.03335 0 1114400 -235.03335 -235.03335 0.015232708 0.018707147 0.0097193347 0.017271643 -235.03335 0 1114500 -235.03335 -235.03335 0.00090805776 0.00096086034 0.0013639442 0.0003993687 -235.03335 0 1114600 -235.03335 -235.03335 0.00034525161 0.00040386677 -0.00050024294 0.001132131 -235.03335 0 1114700 -235.03335 -235.03335 -0.00024266154 -0.00036878018 -0.00032676269 -3.2441754e-05 -235.03335 0 1114800 -235.03335 -235.03335 -0.00058298365 -0.0012738268 -0.00013809512 -0.00033702904 -235.03335 0 1114900 -235.03335 -235.03335 -0.00020566171 -0.00018085258 -0.0002771788 -0.00015895377 -235.03335 0 1115000 -235.03335 -235.03335 -1.9795005e-05 -0.0003477184 -0.0014473665 0.0017356999 -235.03335 0 1115071 -235.03335 -235.03335 -2.2033273e-07 -1.8174457e-07 -1.5957634e-07 -3.1967729e-07 -235.03335 0 Loop time of 22.4008 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.028729928 -235.033347067 -235.033347067 Force two-norm initial, final = 0.992916 1.2331e-09 Force max component initial, final = 0.944298 6.98081e-10 Final line search alpha, max atom move = 0.5 3.49041e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.926 | 19.926 | 19.926 | 0.0 | 88.95 Neigh | 0.68903 | 0.68903 | 0.68903 | 0.0 | 3.08 Comm | 0.44028 | 0.44028 | 0.44028 | 0.0 | 1.97 Output | 0.016806 | 0.016806 | 0.016806 | 0.0 | 0.08 Modify | 0.0029619 | 0.0029619 | 0.0029619 | 0.0 | 0.01 Other | | 1.325 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115071 -235.14116 -235.14116 -116.79535 106.95837 27.484489 -484.8289 -235.14116 0 1115100 -235.1467 -235.1467 44.956823 56.646544 14.651826 63.5721 -235.1467 0 1115200 -235.1471 -235.1471 -9.047897 -6.5239354 -11.277079 -9.3426766 -235.1471 0 1115300 -235.14711 -235.14711 0.21661236 0.31922176 0.023637044 0.30697829 -235.14711 0 1115400 -235.14711 -235.14711 -0.0033082568 0.054844824 -0.011740501 -0.053029093 -235.14711 0 1115500 -235.14711 -235.14711 -6.393081e-05 0.00017422783 -0.00023003551 -0.00013598475 -235.14711 0 1115600 -235.14711 -235.14711 -3.3240012e-07 -6.9136423e-07 3.0779506e-08 -3.3661565e-07 -235.14711 0 1115700 -235.14711 -235.14711 -2.7437898e-09 -1.2720667e-08 2.8135148e-09 1.6757829e-09 -235.14711 0 1115703 -235.14711 -235.14711 1.7649559e-09 -5.4746671e-09 -2.0229583e-08 3.0999117e-08 -235.14711 0 Loop time of 13.0325 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 = -235.141163273 -235.14711009 -235.14711009 Force two-norm initial, final = 1.11097 8.32254e-11 Force max component initial, final = 1.05828 6.76708e-11 Final line search alpha, max atom move = 1 6.76708e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.358 | 11.358 | 11.358 | 0.0 | 87.15 Neigh | 0.76399 | 0.76399 | 0.76399 | 0.0 | 5.86 Comm | 0.32196 | 0.32196 | 0.32196 | 0.0 | 2.47 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.01 Other | | 0.5861 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 111 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 : 1115703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115703 -235.2659 -235.2659 -126.77154 105.10899 37.265829 -522.68943 -235.2659 0 1115800 -235.27294 -235.27294 -0.78032253 -1.307775 -1.5028128 0.46962027 -235.27294 0 1115900 -235.27303 -235.27303 0.50208855 0.93365774 0.83982919 -0.26722129 -235.27303 0 1116000 -235.27303 -235.27303 -0.055168583 -0.045584002 -0.1404195 0.020497752 -235.27303 0 1116100 -235.27303 -235.27303 0.18791666 0.3501752 0.085342507 0.12823227 -235.27303 0 1116200 -235.27303 -235.27303 0.0046006864 -0.0028322465 0.022857842 -0.0062235359 -235.27303 0 1116300 -235.27303 -235.27303 0.00023765695 0.0001798901 0.00030022861 0.00023285215 -235.27303 0 1116400 -235.27303 -235.27303 0.00015063861 0.00019413839 9.2149536e-05 0.0001656279 -235.27303 0 1116420 -235.27303 -235.27303 -6.5802171e-06 -6.4657116e-06 -6.5855262e-06 -6.6894135e-06 -235.27303 0 Loop time of 14.6499 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265901456 -235.273026404 -235.273026404 Force two-norm initial, final = 1.19459 2.65145e-08 Force max component initial, final = 1.14047 1.45977e-08 Final line search alpha, max atom move = 1 1.45977e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.892 | 12.892 | 12.892 | 0.0 | 88.00 Neigh | 0.72063 | 0.72063 | 0.72063 | 0.0 | 4.92 Comm | 0.36134 | 0.36134 | 0.36134 | 0.0 | 2.47 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.12 Other | | 0.6577 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 109 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 : 1116420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116420 -235.39945 -235.39945 -133.84627 95.186391 49.666541 -546.39173 -235.39945 0 1116500 -235.40722 -235.40722 15.676694 23.850848 10.833892 12.345342 -235.40722 0 1116600 -235.40742 -235.40742 2.8289168 2.7972389 1.6039353 4.0855762 -235.40742 0 1116700 -235.40743 -235.40743 -0.093916455 -0.19323159 0.011505289 -0.10002306 -235.40743 0 1116800 -235.40743 -235.40743 -0.11576977 0.30861134 -0.20482558 -0.45109506 -235.40743 0 1116900 -235.40743 -235.40743 0.038268508 0.044772167 0.00043872411 0.069594633 -235.40743 0 1117000 -235.40743 -235.40743 0.0094558924 0.034363449 0.0026688089 -0.0086645811 -235.40743 0 1117100 -235.40743 -235.40743 0.018435283 0.022108919 0.03693788 -0.0037409491 -235.40743 0 1117200 -235.40743 -235.40743 0.0010981017 0.0026600915 0.00049057046 0.00014364309 -235.40743 0 1117300 -235.40743 -235.40743 1.1097432e-05 -7.833299e-05 0.00010979784 1.8274443e-06 -235.40743 0 1117400 -235.40743 -235.40743 2.5930992e-09 -9.9703091e-09 5.4363258e-08 -3.6613652e-08 -235.40743 0 1117500 -235.40743 -235.40743 -9.5026921e-10 1.0280058e-09 -2.6859856e-10 -3.6102148e-09 -235.40743 0 1117572 -235.40743 -235.40743 -6.3596096e-10 1.7537358e-09 -2.3378785e-09 -1.3237402e-09 -235.40743 0 Loop time of 23.4217 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399445208 -235.407427132 -235.407427132 Force two-norm initial, final = 1.24493 7.16767e-12 Force max component initial, final = 1.1917 5.09708e-12 Final line search alpha, max atom move = 1 5.09708e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.668 | 20.668 | 20.668 | 0.0 | 88.24 Neigh | 0.89361 | 0.89361 | 0.89361 | 0.0 | 3.82 Comm | 0.59569 | 0.59569 | 0.59569 | 0.0 | 2.54 Output | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.00 Modify | 0.0032701 | 0.0032701 | 0.0032701 | 0.0 | 0.01 Other | | 1.26 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 144 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 : 1117572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117572 -235.5369 -235.5369 -135.18401 76.142552 65.307105 -547.00168 -235.5369 0 1117600 -235.54416 -235.54416 -48.28879 -29.842727 -114.1633 -0.86034453 -235.54416 0 1117700 -235.54509 -235.54509 -4.5615349 -6.3788022 -2.145008 -5.1607944 -235.54509 0 1117800 -235.54513 -235.54513 -0.22540527 -0.13388882 0.068452186 -0.61077919 -235.54513 0 1117900 -235.54513 -235.54513 -0.027636847 0.35297681 -0.37893375 -0.056953609 -235.54513 0 1118000 -235.54513 -235.54513 0.17130468 0.16683474 0.0090907518 0.33798854 -235.54513 0 1118100 -235.54513 -235.54513 0.0031919711 0.0039046516 -0.011381563 0.017052825 -235.54513 0 1118200 -235.54513 -235.54513 0.002585057 -0.0039581422 0.0048536711 0.0068596422 -235.54513 0 1118300 -235.54513 -235.54513 0.0023402854 0.0033824887 0.003767789 -0.00012942147 -235.54513 0 1118381 -235.54513 -235.54513 -2.3693679e-08 -8.7362444e-07 7.0044408e-07 1.0209932e-07 -235.54513 0 Loop time of 16.6633 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.536896161 -235.545132049 -235.545132049 Force two-norm initial, final = 1.24383 9.75662e-09 Force max component initial, final = 1.19253 2.28663e-09 Final line search alpha, max atom move = 1 2.28663e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 87.09 Neigh | 0.95969 | 0.95969 | 0.95969 | 0.0 | 5.76 Comm | 0.24552 | 0.24552 | 0.24552 | 0.0 | 1.47 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.11 Other | | 0.9267 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1118381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118381 -235.67163 -235.67163 -130.57219 46.192015 85.584511 -523.4931 -235.67163 0 1118400 -235.67772 -235.67772 71.840236 88.335196 81.539082 45.646432 -235.67772 0 1118500 -235.67908 -235.67908 16.792104 13.48325 9.2240124 27.66905 -235.67908 0 1118600 -235.67935 -235.67935 0.36662858 0.68509303 0.68994864 -0.27515593 -235.67935 0 1118700 -235.67937 -235.67937 -0.75953065 -1.9019562 -0.82110171 0.44446599 -235.67937 0 1118800 -235.67937 -235.67937 -0.15657865 -0.048613205 -0.08764586 -0.33347687 -235.67937 0 1118900 -235.67937 -235.67937 -0.12129896 -0.60369394 0.38413449 -0.14433745 -235.67937 0 1119000 -235.67937 -235.67937 0.0023014229 0.065206535 -0.1022699 0.043967634 -235.67937 0 1119100 -235.67937 -235.67937 0.018812062 -0.031286438 0.089104648 -0.0013820238 -235.67937 0 1119200 -235.67937 -235.67937 0.0079376547 0.016016753 -0.0014886013 0.0092848126 -235.67937 0 1119300 -235.67937 -235.67937 0.019397987 -0.0043749529 0.010965173 0.05160374 -235.67937 0 1119400 -235.67937 -235.67937 0.019391507 0.022238433 0.020436056 0.015500032 -235.67937 0 1119500 -235.67937 -235.67937 0.019656839 0.020035261 0.017067736 0.021867519 -235.67937 0 1119600 -235.67937 -235.67937 0.00011062149 0.00023040073 0.00033098671 -0.00022952296 -235.67937 0 1119700 -235.67937 -235.67937 2.6248057e-07 3.6663806e-07 -2.8335437e-06 3.2543473e-06 -235.67937 0 1119800 -235.67937 -235.67937 1.0933082e-08 1.2022567e-08 -1.1590261e-08 3.2366941e-08 -235.67937 0 1119879 -235.67937 -235.67937 4.4489657e-10 -7.4755687e-10 3.9828382e-09 -1.9005917e-09 -235.67937 0 Loop time of 31.353 on 1 procs for 1498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.671632259 -235.679368881 -235.679368881 Force two-norm initial, final = 1.19111 1.00498e-11 Force max component initial, final = 1.14081 8.6759e-12 Final line search alpha, max atom move = 1 8.6759e-12 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.03 | 27.03 | 27.03 | 0.0 | 86.21 Neigh | 1.9709 | 1.9709 | 1.9709 | 0.0 | 6.29 Comm | 0.74581 | 0.74581 | 0.74581 | 0.0 | 2.38 Output | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.00 Modify | 0.053179 | 0.053179 | 0.053179 | 0.0 | 0.17 Other | | 1.552 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 288 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119879 -235.79568 -235.79568 -118.15618 7.0612081 108.70892 -470.23867 -235.79568 0 1119900 -235.80132 -235.80132 11.348937 12.235927 12.325835 9.485049 -235.80132 0 1120000 -235.80207 -235.80207 13.830182 3.5059873 13.158354 24.826204 -235.80207 0 1120100 -235.8021 -235.8021 0.018081145 -0.750273 0.99965019 -0.19513375 -235.8021 0 1120200 -235.8021 -235.8021 -0.15005945 0.75810009 -1.6308966 0.42261818 -235.8021 0 1120300 -235.8021 -235.8021 -0.36551579 -0.45346387 -0.39360027 -0.24948323 -235.8021 0 1120400 -235.8021 -235.8021 0.02659043 0.035653589 0.039561349 0.0045563508 -235.8021 0 1120500 -235.8021 -235.8021 -0.11269981 -0.12553486 -0.14588404 -0.066680514 -235.8021 0 1120600 -235.8021 -235.8021 -8.1470158e-05 -0.00013662654 -5.9940178e-05 -4.784375e-05 -235.8021 0 1120700 -235.8021 -235.8021 -1.6354627e-05 -1.6008997e-05 -1.836966e-05 -1.4685225e-05 -235.8021 0 1120724 -235.8021 -235.8021 -6.2925544e-06 -8.464868e-06 -4.4351401e-06 -5.977655e-06 -235.8021 0 Loop time of 17.4344 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.795677868 -235.802103738 -235.802103738 Force two-norm initial, final = 1.07971 2.53535e-08 Force max component initial, final = 1.02437 1.8432e-08 Final line search alpha, max atom move = 1 1.8432e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.213 | 15.213 | 15.213 | 0.0 | 87.26 Neigh | 0.94604 | 0.94604 | 0.94604 | 0.0 | 5.43 Comm | 0.42841 | 0.42841 | 0.42841 | 0.0 | 2.46 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0024507 | 0.0024507 | 0.0024507 | 0.0 | 0.01 Other | | 0.844 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 134 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 : 1120724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120724 -235.90051 -235.90051 -98.564591 -41.041608 133.38279 -388.03495 -235.90051 0 1120800 -235.90491 -235.90491 -5.3452211 -0.81408708 -5.3588699 -9.8627062 -235.90491 0 1120900 -235.90501 -235.90501 -2.8326406 -4.2912898 1.3297173 -5.5363492 -235.90501 0 1121000 -235.90503 -235.90503 -0.70863737 -0.85928178 -1.1378272 -0.12880312 -235.90503 0 1121100 -235.90503 -235.90503 0.13174456 -0.061647842 0.3343364 0.12254512 -235.90503 0 1121200 -235.90503 -235.90503 0.060965242 -0.048821296 -0.027733462 0.25945049 -235.90503 0 1121300 -235.90503 -235.90503 0.017780883 0.068692943 0.050450681 -0.065800975 -235.90503 0 1121400 -235.90503 -235.90503 -0.0701057 -0.16604809 -0.060569545 0.016300539 -235.90503 0 1121500 -235.90503 -235.90503 -0.0045188851 0.019693324 -0.057005936 0.023755956 -235.90503 0 1121600 -235.90503 -235.90503 0.0010013856 0.0013634144 -0.0027259566 0.0043666989 -235.90503 0 1121700 -235.90503 -235.90503 3.7835406e-05 0.0002406009 -2.2660227e-05 -0.00010443445 -235.90503 0 1121800 -235.90503 -235.90503 -1.5843697e-07 3.1722185e-05 -2.8153321e-05 -4.0441755e-06 -235.90503 0 1121887 -235.90503 -235.90503 -2.3530245e-07 -9.7181587e-08 -2.8215429e-07 -3.2657147e-07 -235.90503 0 Loop time of 23.7256 on 1 procs for 1163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.900510755 -235.90503278 -235.90503278 Force two-norm initial, final = 0.921333 9.67699e-10 Force max component initial, final = 0.845023 7.11315e-10 Final line search alpha, max atom move = 1 7.11315e-10 Iterations, force evaluations = 1163 2325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.802 | 20.802 | 20.802 | 0.0 | 87.68 Neigh | 1.1925 | 1.1925 | 1.1925 | 0.0 | 5.03 Comm | 0.4671 | 0.4671 | 0.4671 | 0.0 | 1.97 Output | 0.016879 | 0.016879 | 0.016879 | 0.0 | 0.07 Modify | 0.019296 | 0.019296 | 0.019296 | 0.0 | 0.08 Other | | 1.228 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121887 -235.97867 -235.97867 -73.773549 -91.772602 156.90856 -286.4566 -235.97867 0 1121900 -235.9807 -235.9807 6.0672302 -7.7077754 10.494368 15.415098 -235.9807 0 1122000 -235.98118 -235.98118 -1.1102195 -0.086093701 1.3816636 -4.6262283 -235.98118 0 1122100 -235.9812 -235.9812 0.073724783 -2.1103562 3.5305484 -1.1990179 -235.9812 0 1122200 -235.9812 -235.9812 0.42287918 0.49479123 0.70421458 0.069631727 -235.9812 0 1122300 -235.9812 -235.9812 0.10015785 0.089659907 0.11883426 0.091979372 -235.9812 0 1122400 -235.9812 -235.9812 0.039474842 0.041764821 0.086674484 -0.01001478 -235.9812 0 1122500 -235.9812 -235.9812 0.0056801457 -0.0073455825 -0.012819959 0.037205979 -235.9812 0 1122600 -235.9812 -235.9812 -0.0045474637 -0.013020643 0.014727008 -0.015348756 -235.9812 0 1122700 -235.9812 -235.9812 6.7806275e-06 5.8931315e-06 6.0923193e-06 8.3564317e-06 -235.9812 0 1122800 -235.9812 -235.9812 1.6408009e-07 3.7805678e-08 3.5084224e-07 1.0359236e-07 -235.9812 0 1122842 -235.9812 -235.9812 -8.9249434e-09 -1.620089e-08 8.9908544e-09 -1.9564795e-08 -235.9812 0 Loop time of 19.9802 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.978668825 -235.981201107 -235.981201107 Force two-norm initial, final = 0.754425 5.91825e-11 Force max component initial, final = 0.623654 4.26018e-11 Final line search alpha, max atom move = 1 4.26018e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.116 | 17.116 | 17.116 | 0.0 | 85.67 Neigh | 1.2275 | 1.2275 | 1.2275 | 0.0 | 6.14 Comm | 0.41341 | 0.41341 | 0.41341 | 0.0 | 2.07 Output | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.00 Modify | 0.0028753 | 0.0028753 | 0.0028753 | 0.0 | 0.01 Other | | 1.22 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122842 -236.02578 -236.02578 -44.208509 -139.53165 177.24036 -170.33424 -236.02578 0 1122900 -236.02675 -236.02675 1.128756 -1.5007262 -10.040017 14.927012 -236.02675 0 1123000 -236.02678 -236.02678 -0.11683902 -0.1940331 -0.61727171 0.46078776 -236.02678 0 1123100 -236.02678 -236.02678 0.44986511 0.90307406 0.51162258 -0.065101298 -236.02678 0 1123200 -236.02678 -236.02678 -0.12725515 -0.50157977 1.1623024 -1.0424881 -236.02678 0 1123300 -236.02679 -236.02679 -0.19805535 -0.22120281 -0.15795002 -0.21501321 -236.02679 0 1123400 -236.02679 -236.02679 0.0027144184 -0.024232991 0.087086956 -0.05471071 -236.02679 0 1123500 -236.02679 -236.02679 0.056258188 0.076051638 0.0028001927 0.089922732 -236.02679 0 1123600 -236.02679 -236.02679 -0.0052527666 -0.030241064 -0.014773732 0.029256496 -236.02679 0 1123700 -236.02679 -236.02679 3.028129e-05 0.00058415641 -0.00034491853 -0.000148394 -236.02679 0 1123800 -236.02679 -236.02679 -8.2124543e-07 -9.6653772e-07 -1.6982555e-06 2.0105695e-07 -236.02679 0 1123900 -236.02679 -236.02679 1.0697754e-08 -1.2642003e-07 1.7185921e-07 -1.3345919e-08 -236.02679 0 1124000 -236.02679 -236.02679 4.2905451e-10 5.8863134e-09 -3.1965042e-09 -1.4026457e-09 -236.02679 0 1124100 -236.02679 -236.02679 -5.6189949e-10 -7.0232326e-10 -1.1312637e-10 -8.7024884e-10 -236.02679 0 1124120 -236.02679 -236.02679 -1.6282869e-09 -4.6707107e-09 1.2862557e-09 -1.5004059e-09 -236.02679 0 Loop time of 25.4664 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.025780742 -236.026785113 -236.026785113 Force two-norm initial, final = 0.622356 1.11098e-11 Force max component initial, final = 0.385805 1.0168e-11 Final line search alpha, max atom move = 1 1.0168e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.889 | 22.889 | 22.889 | 0.0 | 89.88 Neigh | 0.49945 | 0.49945 | 0.49945 | 0.0 | 1.96 Comm | 0.52484 | 0.52484 | 0.52484 | 0.0 | 2.06 Output | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.00 Modify | 0.01998 | 0.01998 | 0.01998 | 0.0 | 0.08 Other | | 1.532 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1124120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124120 -236.04192 -236.04192 -14.614757 -177.67293 190.41119 -56.582538 -236.04192 0 1124200 -236.04217 -236.04217 -1.1660818 -3.2716864 0.94178175 -1.1683407 -236.04217 0 1124300 -236.04218 -236.04218 -0.2226123 -0.34016509 -0.35022474 0.02255293 -236.04218 0 1124400 -236.04218 -236.04218 -0.65775593 -1.494941 -0.013259803 -0.46506702 -236.04218 0 1124500 -236.04218 -236.04218 -0.007310916 -0.011126352 -0.024017883 0.013211487 -236.04218 0 1124600 -236.04218 -236.04218 -0.062858918 -0.0750839 -0.076020779 -0.037472076 -236.04218 0 1124696 -236.04218 -236.04218 0.00053642122 0.0018324098 0.002530192 -0.0027533382 -236.04218 0 Loop time of 11.5936 on 1 procs for 576 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.041923051 -236.042181674 -236.042181674 Force two-norm initial, final = 0.581119 1.07573e-05 Force max component initial, final = 0.41443 5.99284e-06 Final line search alpha, max atom move = 1 5.99284e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 89.54 Neigh | 0.40945 | 0.40945 | 0.40945 | 0.0 | 3.53 Comm | 0.23076 | 0.23076 | 0.23076 | 0.0 | 1.99 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.01 Other | | 0.5704 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1124696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124696 -236.03154 -236.03154 10.044135 -202.15924 193.28027 39.011377 -236.03154 0 1124700 -236.03172 -236.03172 5.075139 -52.495066 28.375291 39.345192 -236.03172 0 1124800 -236.03176 -236.03176 0.029741245 0.036224468 -0.42617435 0.47917362 -236.03176 0 1124900 -236.03176 -236.03176 -0.71453397 -1.5137497 -0.85435091 0.22449865 -236.03176 0 1125000 -236.03176 -236.03176 -0.2849546 -0.11390404 -0.41933774 -0.32162201 -236.03176 0 1125100 -236.03176 -236.03176 -0.035795242 -0.059267684 -0.034343021 -0.013775021 -236.03176 0 1125181 -236.03176 -236.03176 0.0016480427 0.0042153162 -0.0027718619 0.0035006739 -236.03176 0 Loop time of 9.5676 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 = -236.031538658 -236.031762355 -236.031762355 Force two-norm initial, final = 0.615141 1.8309e-05 Force max component initial, final = 0.439984 9.17804e-06 Final line search alpha, max atom move = 1 9.17804e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6079 | 8.6079 | 8.6079 | 0.0 | 89.97 Neigh | 0.20083 | 0.20083 | 0.20083 | 0.0 | 2.10 Comm | 0.18772 | 0.18772 | 0.18772 | 0.0 | 1.96 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.5697 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125181 -236.00201 -236.00201 29.635544 -210.3582 186.87168 112.39315 -236.00201 0 1125200 -236.00248 -236.00248 -1.7973324 1.9160583 -3.527277 -3.7807784 -236.00248 0 1125300 -236.00252 -236.00252 0.47022183 -2.1980427 1.6231599 1.9855483 -236.00252 0 1125400 -236.00253 -236.00253 -0.060063929 -0.33752036 -0.062185957 0.21951453 -236.00253 0 1125500 -236.00253 -236.00253 0.033592646 -0.02101217 0.099937897 0.021852213 -236.00253 0 1125600 -236.00253 -236.00253 -0.00045994267 0.0088888782 0.018422403 -0.028691109 -236.00253 0 1125700 -236.00253 -236.00253 -5.5774595e-07 -0.00083590048 0.00041721997 0.00041700727 -236.00253 0 1125800 -236.00253 -236.00253 0.00026355396 0.0003083179 0.00012600529 0.00035633868 -236.00253 0 1125804 -236.00253 -236.00253 -1.9570529e-05 -2.7825666e-05 3.4288883e-05 -6.5174804e-05 -236.00253 0 Loop time of 12.7394 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 = -236.00200806 -236.002528008 -236.002528008 Force two-norm initial, final = 0.662311 1.97612e-07 Force max component initial, final = 0.457846 1.41845e-07 Final line search alpha, max atom move = 1 1.41845e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 86.49 Neigh | 0.60668 | 0.60668 | 0.60668 | 0.0 | 4.76 Comm | 0.30363 | 0.30363 | 0.30363 | 0.0 | 2.38 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.03452 | 0.03452 | 0.03452 | 0.0 | 0.27 Other | | 0.7756 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125804 -235.96157 -235.96157 41.119068 -202.78738 171.04442 155.10017 -235.96157 0 1125900 -235.96237 -235.96237 -5.8971458 -4.9544026 -11.023368 -1.7136666 -235.96237 0 1126000 -235.96238 -235.96238 0.57018717 0.61106848 0.70386725 0.39562577 -235.96238 0 1126100 -235.96238 -235.96238 0.7891319 0.82796752 1.2426225 0.29680572 -235.96238 0 1126200 -235.96238 -235.96238 0.25973339 0.29052809 -0.017783388 0.50645547 -235.96238 0 1126300 -235.96238 -235.96238 0.05240287 -0.022735252 0.17005832 0.0098855435 -235.96238 0 1126400 -235.96238 -235.96238 0.0038022381 0.0061601312 0.018262342 -0.013015759 -235.96238 0 1126500 -235.96238 -235.96238 0.030048258 0.027268761 -0.007706241 0.070582255 -235.96238 0 1126600 -235.96238 -235.96238 -1.4558268e-05 0.0001253529 6.2548684e-06 -0.00017528257 -235.96238 0 1126682 -235.96238 -235.96238 3.7835881e-09 4.2724831e-08 -5.3781635e-08 2.2407569e-08 -235.96238 0 Loop time of 17.4908 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.96157417 -235.962381378 -235.962381378 Force two-norm initial, final = 0.674097 4.27661e-10 Force max component initial, final = 0.441398 1.17044e-10 Final line search alpha, max atom move = 1 1.17044e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.832 | 15.832 | 15.832 | 0.0 | 90.52 Neigh | 0.32978 | 0.32978 | 0.32978 | 0.0 | 1.89 Comm | 0.42284 | 0.42284 | 0.42284 | 0.0 | 2.42 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0028436 | 0.0028436 | 0.0028436 | 0.0 | 0.02 Other | | 0.9025 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126682 -235.9179 -235.9179 45.005903 -182.71508 148.55442 169.17836 -235.9179 0 1126700 -235.91868 -235.91868 2.7966077 -8.0419713 7.5770911 8.8547034 -235.91868 0 1126800 -235.91878 -235.91878 5.196776 5.8591716 2.1183693 7.612787 -235.91878 0 1126900 -235.91879 -235.91879 -0.042669833 2.240331 -1.3225396 -1.045801 -235.91879 0 1127000 -235.91879 -235.91879 0.19726755 1.0370343 0.19507867 -0.64031036 -235.91879 0 1127100 -235.91879 -235.91879 -0.44841779 -0.57951559 -0.40974416 -0.35599361 -235.91879 0 1127200 -235.91879 -235.91879 0.13478487 0.095558346 0.20719203 0.10160422 -235.91879 0 1127300 -235.91879 -235.91879 -0.0043315275 -0.057152256 -0.049215778 0.093373451 -235.91879 0 1127400 -235.91879 -235.91879 0.0020112561 0.0087181126 0.0039819822 -0.0066663265 -235.91879 0 1127500 -235.91879 -235.91879 0.0028135779 0.0050692278 0.0010212264 0.0023502795 -235.91879 0 Loop time of 16.5186 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.917900391 -235.918792941 -235.918792941 Force two-norm initial, final = 0.637677 1.39965e-05 Force max component initial, final = 0.397746 1.10395e-05 Final line search alpha, max atom move = 1 1.10395e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.588 | 14.588 | 14.588 | 0.0 | 88.31 Neigh | 0.56963 | 0.56963 | 0.56963 | 0.0 | 3.45 Comm | 0.36869 | 0.36869 | 0.36869 | 0.0 | 2.23 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.018758 | 0.018758 | 0.018758 | 0.0 | 0.11 Other | | 0.9733 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1127500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127500 -235.87728 -235.87728 42.379719 -151.82411 120.46983 158.49344 -235.87728 0 1127600 -235.87803 -235.87803 6.6162783 -5.0980514 13.734501 11.212386 -235.87803 0 1127700 -235.87804 -235.87804 0.2263471 0.36501876 0.18322938 0.13079315 -235.87804 0 1127800 -235.87804 -235.87804 -0.014297671 -0.056785818 -0.085758089 0.099650893 -235.87804 0 1127900 -235.87804 -235.87804 -0.004167071 -0.01562293 -0.0045199654 0.0076416824 -235.87804 0 1127952 -235.87804 -235.87804 -0.0010050826 -0.0023705698 -0.0054526652 0.0048079873 -235.87804 0 Loop time of 9.22875 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.877276872 -235.878035673 -235.878035673 Force two-norm initial, final = 0.551636 2.10598e-05 Force max component initial, final = 0.345055 1.18703e-05 Final line search alpha, max atom move = 1 1.18703e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1128 | 8.1128 | 8.1128 | 0.0 | 87.91 Neigh | 0.38496 | 0.38496 | 0.38496 | 0.0 | 4.17 Comm | 0.22612 | 0.22612 | 0.22612 | 0.0 | 2.45 Output | 0.016441 | 0.016441 | 0.016441 | 0.0 | 0.18 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.01 Other | | 0.4871 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1127952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127952 -235.84437 -235.84437 33.499945 -117.38741 89.356621 128.53063 -235.84437 0 1128000 -235.84484 -235.84484 -6.5072543 -9.3192036 -9.7927903 -0.40976916 -235.84484 0 1128100 -235.84487 -235.84487 1.4027435 4.0750132 1.0787033 -0.94548602 -235.84487 0 1128200 -235.84487 -235.84487 0.21926613 0.17892622 0.11093727 0.3679349 -235.84487 0 1128300 -235.84487 -235.84487 0.090203174 0.10969226 0.063502214 0.09741505 -235.84487 0 1128400 -235.84487 -235.84487 -0.0082692053 -0.024222875 0.10425836 -0.1048431 -235.84487 0 1128500 -235.84487 -235.84487 -0.0001395622 -0.02008936 0.021892762 -0.0022220889 -235.84487 0 1128600 -235.84487 -235.84487 7.0154023e-05 -0.0040692407 0.0013161528 0.00296355 -235.84487 0 1128700 -235.84487 -235.84487 -4.287418e-06 -1.2019996e-05 2.7667829e-06 -3.6090413e-06 -235.84487 0 1128800 -235.84487 -235.84487 -1.3672068e-08 -1.5657053e-08 -1.1137607e-08 -1.4221544e-08 -235.84487 0 1128900 -235.84487 -235.84487 1.4203613e-09 1.9451092e-09 -5.3225376e-09 7.6385124e-09 -235.84487 0 1129000 -235.84487 -235.84487 5.5817743e-10 6.4662976e-10 5.380771e-10 4.8982542e-10 -235.84487 0 1129020 -235.84487 -235.84487 -4.178192e-10 -3.3538265e-11 -2.6848119e-11 -1.1930712e-09 -235.84487 0 Loop time of 21.3109 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.844371638 -235.844867193 -235.844867193 Force two-norm initial, final = 0.431587 2.94415e-12 Force max component initial, final = 0.279852 2.59754e-12 Final line search alpha, max atom move = 1 2.59754e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.924 | 18.924 | 18.924 | 0.0 | 88.80 Neigh | 0.58472 | 0.58472 | 0.58472 | 0.0 | 2.74 Comm | 0.51766 | 0.51766 | 0.51766 | 0.0 | 2.43 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.00 Modify | 0.0030522 | 0.0030522 | 0.0030522 | 0.0 | 0.01 Other | | 1.281 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1129020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129020 -235.82226 -235.82226 22.81349 -75.328925 57.205119 86.564275 -235.82226 0 1129100 -235.82248 -235.82248 0.93310806 0.4710242 1.1508859 1.177414 -235.82248 0 1129200 -235.82248 -235.82248 -0.035412189 0.55691347 0.18437997 -0.84753001 -235.82248 0 1129300 -235.82248 -235.82248 -0.28832973 -0.46393637 -0.022258455 -0.37879437 -235.82248 0 1129400 -235.82248 -235.82248 0.1419162 0.19477259 0.34272717 -0.11175116 -235.82248 0 1129500 -235.82248 -235.82248 -0.098227544 -0.10116275 -0.046273049 -0.14724684 -235.82248 0 1129600 -235.82248 -235.82248 0.042591322 0.04778968 0.017092262 0.062892023 -235.82248 0 1129700 -235.82248 -235.82248 -0.0057465854 -0.00063819102 0.0056824017 -0.022283967 -235.82248 0 1129800 -235.82248 -235.82248 -0.0055395268 -0.0080740579 -0.0026254676 -0.0059190548 -235.82248 0 1129900 -235.82248 -235.82248 -4.3306629e-06 -3.4413338e-06 -4.4248876e-06 -5.1257673e-06 -235.82248 0 1130000 -235.82248 -235.82248 -7.6664687e-09 -2.0857907e-08 -1.1913115e-08 9.7716158e-09 -235.82248 0 1130089 -235.82248 -235.82248 -4.0369095e-10 -1.7645444e-10 -4.727242e-10 -5.6189422e-10 -235.82248 0 Loop time of 20.9884 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.822256349 -235.822482851 -235.822482851 Force two-norm initial, final = 0.283105 5.0245e-12 Force max component initial, final = 0.188493 1.37128e-12 Final line search alpha, max atom move = 1 1.37128e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.085 | 19.085 | 19.085 | 0.0 | 90.93 Neigh | 0.3648 | 0.3648 | 0.3648 | 0.0 | 1.74 Comm | 0.37131 | 0.37131 | 0.37131 | 0.0 | 1.77 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.019147 | 0.019147 | 0.019147 | 0.0 | 0.09 Other | | 1.147 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1130089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130089 -235.81279 -235.81279 10.173348 -31.296056 24.138294 37.677807 -235.81279 0 1130100 -235.81283 -235.81283 0.69136262 1.4703237 0.91949132 -0.31572718 -235.81283 0 1130200 -235.81284 -235.81284 0.54826612 0.46429602 1.6409695 -0.46046721 -235.81284 0 1130300 -235.81284 -235.81284 -0.30184557 -0.79573939 -0.36117228 0.25137496 -235.81284 0 1130400 -235.81284 -235.81284 -0.19024842 -0.43134162 -0.23101154 0.09160791 -235.81284 0 1130500 -235.81284 -235.81284 -0.03552238 -0.074751392 -0.049284216 0.01746847 -235.81284 0 1130600 -235.81284 -235.81284 -0.078548639 -0.09798927 -0.074555293 -0.063101352 -235.81284 0 1130700 -235.81284 -235.81284 -0.020103141 -0.024576554 -0.0018732848 -0.033859583 -235.81284 0 1130800 -235.81284 -235.81284 0.020041443 0.0055820375 -0.0029388156 0.057481106 -235.81284 0 1130900 -235.81284 -235.81284 0.0028036814 -0.0096801815 -0.0064397525 0.024530978 -235.81284 0 1131000 -235.81284 -235.81284 -0.0019769614 -0.0071049997 -0.025727106 0.026901222 -235.81284 0 1131100 -235.81284 -235.81284 -0.0050444212 -0.013103651 -0.0069531154 0.0049235026 -235.81284 0 1131200 -235.81284 -235.81284 0.00039957084 -0.00077706546 0.001705108 0.00027066995 -235.81284 0 1131300 -235.81284 -235.81284 3.604387e-05 6.7925311e-05 9.8816098e-06 3.0324689e-05 -235.81284 0 1131400 -235.81284 -235.81284 5.1251415e-09 2.0716023e-08 -6.2341285e-09 8.9352979e-10 -235.81284 0 1131500 -235.81284 -235.81284 -1.0315911e-08 -1.0374585e-08 -1.2955622e-08 -7.6175264e-09 -235.81284 0 1131600 -235.81284 -235.81284 -2.5378461e-09 -3.1853265e-09 -3.6267035e-09 -8.0150819e-10 -235.81284 0 1131614 -235.81284 -235.81284 1.3239084e-08 1.7598434e-08 -3.633164e-09 2.5751983e-08 -235.81284 0 Loop time of 29.5047 on 1 procs for 1525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.812793156 -235.812840564 -235.812840564 Force two-norm initial, final = 0.120828 7.11976e-11 Force max component initial, final = 0.082048 5.60772e-11 Final line search alpha, max atom move = 1 5.60772e-11 Iterations, force evaluations = 1525 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.041 | 27.041 | 27.041 | 0.0 | 91.65 Neigh | 0.17082 | 0.17082 | 0.17082 | 0.0 | 0.58 Comm | 0.47261 | 0.47261 | 0.47261 | 0.0 | 1.60 Output | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.00 Modify | 0.0040967 | 0.0040967 | 0.0040967 | 0.0 | 0.01 Other | | 1.816 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131614 -235.8167 -235.8167 -4.0956736 12.279641 -9.2543966 -15.312265 -235.8167 0 1131700 -235.81671 -235.81671 0.074052254 0.028566493 -0.5384281 0.73201837 -235.81671 0 1131800 -235.81671 -235.81671 0.10928456 0.3698293 0.066921883 -0.1088975 -235.81671 0 1131900 -235.81671 -235.81671 0.2753751 0.30407292 0.39394996 0.12810241 -235.81671 0 1132000 -235.81671 -235.81671 -0.15067847 -0.095269808 0.017196669 -0.37396228 -235.81671 0 1132100 -235.81671 -235.81671 -0.0029374977 -0.0072207603 -0.023559567 0.021967834 -235.81671 0 1132200 -235.81671 -235.81671 0.017998873 -0.0094920755 0.044114757 0.019373939 -235.81671 0 1132300 -235.81671 -235.81671 0.00046248086 0.0021313343 -0.00083285719 8.8965445e-05 -235.81671 0 1132400 -235.81671 -235.81671 1.4991171e-05 1.481649e-05 1.5347253e-05 1.480977e-05 -235.81671 0 1132500 -235.81671 -235.81671 -2.0321082e-09 7.9131455e-09 -1.327671e-08 -7.3275999e-10 -235.81671 0 1132600 -235.81671 -235.81671 -9.7486634e-10 6.83814e-10 -5.454815e-10 -3.0629315e-09 -235.81671 0 1132627 -235.81671 -235.81671 -1.1949984e-08 -1.9374221e-08 -1.3960232e-08 -2.5155005e-09 -235.81671 0 Loop time of 19.6538 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.816696963 -235.816709764 -235.816709764 Force two-norm initial, final = 0.0485321 5.26367e-11 Force max component initial, final = 0.0333451 4.21896e-11 Final line search alpha, max atom move = 1 4.21896e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.077 | 18.077 | 18.077 | 0.0 | 91.98 Neigh | 0.13549 | 0.13549 | 0.13549 | 0.0 | 0.69 Comm | 0.39537 | 0.39537 | 0.39537 | 0.0 | 2.01 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.019138 | 0.019138 | 0.019138 | 0.0 | 0.10 Other | | 1.026 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132627 -235.83366 -235.83366 -17.601412 55.179904 -41.881875 -66.102266 -235.83366 0 1132700 -235.83379 -235.83379 1.1648257 0.81429041 1.2826917 1.3974949 -235.83379 0 1132800 -235.83379 -235.83379 -0.13166128 0.74081349 -0.64231118 -0.49348616 -235.83379 0 1132900 -235.83379 -235.83379 -0.00052970127 0.0074498613 -0.00132633 -0.0077126351 -235.83379 0 1133000 -235.83379 -235.83379 -5.7416259e-06 -0.00012696904 -0.00041272524 0.0005224694 -235.83379 0 1133100 -235.83379 -235.83379 -1.7664449e-06 -3.0176729e-06 3.9217562e-06 -6.2034179e-06 -235.83379 0 1133200 -235.83379 -235.83379 -3.5020848e-09 -2.4804017e-09 -5.2701164e-09 -2.7557362e-09 -235.83379 0 1133300 -235.83379 -235.83379 -2.0305443e-09 3.1630394e-10 -3.2968682e-09 -3.1110687e-09 -235.83379 0 1133339 -235.83379 -235.83379 -6.5691215e-10 -1.0964886e-09 -4.6495268e-10 -4.092952e-10 -235.83379 0 Loop time of 14.0135 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.833660756 -235.833793863 -235.833793863 Force two-norm initial, final = 0.211496 3.71514e-12 Force max component initial, final = 0.143948 2.38747e-12 Final line search alpha, max atom move = 1 2.38747e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.558 | 12.558 | 12.558 | 0.0 | 89.61 Neigh | 0.31998 | 0.31998 | 0.31998 | 0.0 | 2.28 Comm | 0.24414 | 0.24414 | 0.24414 | 0.0 | 1.74 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.018181 | 0.018181 | 0.018181 | 0.0 | 0.13 Other | | 0.8732 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1133339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133339 -235.8623 -235.8623 -29.35166 96.125133 -73.488785 -110.69133 -235.8623 0 1133400 -235.86265 -235.86265 2.3850212 4.2600545 2.9756478 -0.080638742 -235.86265 0 1133500 -235.86267 -235.86267 -0.52946869 -1.5230807 0.42517525 -0.49050062 -235.86267 0 1133600 -235.86267 -235.86267 -0.51997025 -0.95946612 -1.0664617 0.46601703 -235.86267 0 1133700 -235.86267 -235.86267 0.018258238 -0.020675363 -0.042146177 0.11759625 -235.86267 0 1133800 -235.86267 -235.86267 0.00072670066 0.00085414867 0.00046324121 0.00086271209 -235.86267 0 1133877 -235.86267 -235.86267 -9.4811023e-05 -0.00090529372 -0.00036959825 0.0009904589 -235.86267 0 Loop time of 11.0246 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.8623002 -235.862669405 -235.862669405 Force two-norm initial, final = 0.361877 3.19428e-06 Force max component initial, final = 0.241037 2.15689e-06 Final line search alpha, max atom move = 1 2.15689e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6914 | 9.6914 | 9.6914 | 0.0 | 87.91 Neigh | 0.54024 | 0.54024 | 0.54024 | 0.0 | 4.90 Comm | 0.28793 | 0.28793 | 0.28793 | 0.0 | 2.61 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.01 Other | | 0.5032 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133877 -235.90005 -235.90005 -38.144364 133.16349 -103.39616 -144.20043 -235.90005 0 1133900 -235.90063 -235.90063 -3.5785279 -33.344776 13.233664 9.3755278 -235.90063 0 1134000 -235.90069 -235.90069 -0.29224678 -2.404814 3.1695297 -1.641456 -235.90069 0 1134100 -235.90069 -235.90069 -0.25830028 0.85096031 -0.28249032 -1.3433708 -235.90069 0 1134200 -235.90069 -235.90069 -0.091878522 -0.59500534 0.35234536 -0.032975589 -235.90069 0 1134300 -235.90069 -235.90069 0.0015654495 0.00044911915 0.0070788004 -0.002831571 -235.90069 0 1134400 -235.90069 -235.90069 0.00047907322 -0.00098427427 0.0017750788 0.00064641515 -235.90069 0 1134500 -235.90069 -235.90069 -3.2816113e-05 -3.6553787e-05 -3.1999564e-05 -2.9894987e-05 -235.90069 0 1134600 -235.90069 -235.90069 9.4968751e-07 3.2433486e-06 5.6897414e-06 -6.0840275e-06 -235.90069 0 1134700 -235.90069 -235.90069 4.1103509e-09 6.8844549e-09 9.9019248e-09 -4.4553269e-09 -235.90069 0 1134749 -235.90069 -235.90069 -6.1626842e-10 -1.3112163e-09 -2.3497614e-10 -3.0261277e-10 -235.90069 0 Loop time of 17.3209 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 = -235.900050211 -235.90068981 -235.90068981 Force two-norm initial, final = 0.489073 6.83056e-12 Force max component initial, final = 0.313981 2.85417e-12 Final line search alpha, max atom move = 1 2.85417e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.313 | 15.313 | 15.313 | 0.0 | 88.41 Neigh | 0.51287 | 0.51287 | 0.51287 | 0.0 | 2.96 Comm | 0.39001 | 0.39001 | 0.39001 | 0.0 | 2.25 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.01 Other | | 1.102 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1134749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134749 -235.94295 -235.94295 -43.144751 164.3561 -131.62699 -162.16337 -235.94295 0 1134800 -235.94375 -235.94375 -2.7820606 -12.256327 -6.8019322 10.712078 -235.94375 0 1134900 -235.94379 -235.94379 0.16123705 0.57257647 -0.97139845 0.88253314 -235.94379 0 1135000 -235.94379 -235.94379 -0.050764427 0.59524375 0.24942578 -0.99696281 -235.94379 0 1135100 -235.94379 -235.94379 0.11548415 0.076266952 0.17304592 0.097139577 -235.94379 0 1135200 -235.94379 -235.94379 -0.068220952 -0.067520435 -0.11186817 -0.025274248 -235.94379 0 1135300 -235.94379 -235.94379 0.010790161 0.027186837 -0.047542249 0.052725893 -235.94379 0 1135400 -235.94379 -235.94379 0.018228281 0.069891035 -0.0034630366 -0.011743154 -235.94379 0 1135500 -235.94379 -235.94379 -0.00054642803 -0.001060153 -8.7528046e-05 -0.00049160308 -235.94379 0 1135516 -235.94379 -235.94379 -5.1433161e-05 -3.0279922e-05 -9.2895895e-05 -3.1123666e-05 -235.94379 0 Loop time of 15.2782 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.942954202 -235.94378972 -235.94378972 Force two-norm initial, final = 0.585048 5.11228e-07 Force max component initial, final = 0.357834 2.02269e-07 Final line search alpha, max atom move = 1 2.02269e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.722 | 13.722 | 13.722 | 0.0 | 89.81 Neigh | 0.39489 | 0.39489 | 0.39489 | 0.0 | 2.58 Comm | 0.42639 | 0.42639 | 0.42639 | 0.0 | 2.79 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.12 Other | | 0.716 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135516 -235.98553 -235.98553 -41.740034 189.56849 -156.20832 -158.58028 -235.98553 0 1135600 -235.98637 -235.98637 4.2739754 6.9525629 7.1098609 -1.2404975 -235.98637 0 1135700 -235.98638 -235.98638 -0.39511351 0.93180247 -1.5198516 -0.5972914 -235.98638 0 1135800 -235.98638 -235.98638 -0.055577639 -0.096558448 -0.25728897 0.18711449 -235.98638 0 1135900 -235.98638 -235.98638 0.1918096 0.26034819 0.20698179 0.10809884 -235.98638 0 1136000 -235.98638 -235.98638 0.075042226 0.067674773 0.12262015 0.034831758 -235.98638 0 1136100 -235.98638 -235.98638 0.015768751 0.01808554 -0.021341708 0.050562421 -235.98638 0 1136200 -235.98638 -235.98638 0.014996495 -0.0050492292 0.077842808 -0.027804095 -235.98638 0 1136300 -235.98638 -235.98638 8.2453252e-05 -0.00077825047 -0.0016648565 0.0026904667 -235.98638 0 1136400 -235.98638 -235.98638 -0.00063663744 -0.00075826649 -0.00070440682 -0.00044723902 -235.98638 0 1136500 -235.98638 -235.98638 1.7447078e-06 -8.945243e-07 5.9568179e-06 1.7182981e-07 -235.98638 0 1136600 -235.98638 -235.98638 3.3425728e-08 5.7920536e-09 3.8052886e-08 5.6432243e-08 -235.98638 0 1136700 -235.98638 -235.98638 -1.1700862e-09 -1.8404836e-09 -3.8192092e-11 -1.6315828e-09 -235.98638 0 1136722 -235.98638 -235.98638 8.5422609e-09 5.4701124e-09 1.4046967e-09 1.8751974e-08 -235.98638 0 Loop time of 23.7018 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.985528741 -235.986378322 -235.986378322 Force two-norm initial, final = 0.642174 4.35464e-11 Force max component initial, final = 0.412682 4.08257e-11 Final line search alpha, max atom move = 1 4.08257e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.343 | 21.343 | 21.343 | 0.0 | 90.05 Neigh | 0.48517 | 0.48517 | 0.48517 | 0.0 | 2.05 Comm | 0.46909 | 0.46909 | 0.46909 | 0.0 | 1.98 Output | 0.016915 | 0.016915 | 0.016915 | 0.0 | 0.07 Modify | 0.023577 | 0.023577 | 0.023577 | 0.0 | 0.10 Other | | 1.364 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 68 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 : 1136722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136722 -236.02082 -236.02082 -35.070341 202.85123 -176.23368 -131.82857 -236.02082 0 1136800 -236.02146 -236.02146 -5.823073 -7.2760113 -3.6460356 -6.5471721 -236.02146 0 1136900 -236.02147 -236.02147 1.0113821 0.87821367 1.7921234 0.36380929 -236.02147 0 1137000 -236.02147 -236.02147 0.096047855 0.081162388 0.06604743 0.14093375 -236.02147 0 1137100 -236.02147 -236.02147 -0.0084398855 -0.0066382164 -0.0070058353 -0.011675605 -236.02147 0 1137200 -236.02147 -236.02147 -4.6235155e-05 -3.1491669e-05 -7.5486719e-05 -3.1727076e-05 -236.02147 0 1137263 -236.02147 -236.02147 4.821636e-07 1.4407905e-06 3.4016323e-06 -3.395932e-06 -236.02147 0 Loop time of 10.8899 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 = -236.020817572 -236.02146712 -236.02146712 Force two-norm initial, final = 0.655336 1.09584e-08 Force max component initial, final = 0.441554 7.40599e-09 Final line search alpha, max atom move = 1 7.40599e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4453 | 9.4453 | 9.4453 | 0.0 | 86.73 Neigh | 0.53355 | 0.53355 | 0.53355 | 0.0 | 4.90 Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 1.80 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.01 Other | | 0.7132 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1137263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137263 -236.04086 -236.04086 -18.949663 205.00652 -189.12464 -72.730871 -236.04086 0 1137300 -236.04118 -236.04118 -0.38335983 -0.78287893 -0.43732992 0.070129364 -236.04118 0 1137400 -236.04119 -236.04119 -1.0571118 -1.4348307 -2.4123468 0.67584222 -236.04119 0 1137500 -236.04119 -236.04119 -0.052583191 0.14354239 -0.49670284 0.19541087 -236.04119 0 1137600 -236.04119 -236.04119 0.00391376 0.18652182 -0.1883467 0.013566161 -236.04119 0 1137700 -236.04119 -236.04119 0.23790428 0.20249839 0.17160744 0.33960701 -236.04119 0 1137800 -236.04119 -236.04119 -0.045122655 -0.022374062 -0.057786636 -0.055207268 -236.04119 0 1137900 -236.04119 -236.04119 -0.0047742873 0.00060833044 -0.0058172897 -0.0091139026 -236.04119 0 1138000 -236.04119 -236.04119 0.00016540701 -0.0016358913 0.0043922368 -0.0022601245 -236.04119 0 1138100 -236.04119 -236.04119 5.4548388e-07 -5.2475635e-08 -7.8161689e-07 2.4705442e-06 -236.04119 0 1138200 -236.04119 -236.04119 -9.4004261e-09 6.8985966e-09 -2.2699565e-08 -1.240031e-08 -236.04119 0 1138220 -236.04119 -236.04119 -2.2273408e-09 -6.0625261e-09 3.820135e-10 -1.0015098e-09 -236.04119 0 Loop time of 18.7343 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.040864783 -236.041187853 -236.041187853 Force two-norm initial, final = 0.628726 1.42988e-11 Force max component initial, final = 0.446208 1.31899e-11 Final line search alpha, max atom move = 1 1.31899e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.084 | 17.084 | 17.084 | 0.0 | 91.19 Neigh | 0.20583 | 0.20583 | 0.20583 | 0.0 | 1.10 Comm | 0.34506 | 0.34506 | 0.34506 | 0.0 | 1.84 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.002826 | 0.002826 | 0.002826 | 0.0 | 0.02 Other | | 1.096 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1138220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138220 -236.0377 -236.0377 3.0547385 190.8403 -193.80534 12.129261 -236.0377 0 1138300 -236.03787 -236.03787 0.44710958 -1.3019077 0.97598298 1.6672535 -236.03787 0 1138400 -236.03787 -236.03787 -1.0835615 -1.7481798 -0.44793201 -1.0545726 -236.03787 0 1138500 -236.03788 -236.03788 0.10946071 -0.12404931 -0.011790935 0.46422239 -236.03788 0 1138600 -236.03788 -236.03788 -0.071729739 -0.16504435 0.090914202 -0.14105907 -236.03788 0 1138700 -236.03788 -236.03788 0.07911685 0.03130653 0.11065533 0.095388686 -236.03788 0 1138800 -236.03788 -236.03788 0.091081261 0.041942552 0.066775338 0.16452589 -236.03788 0 1138900 -236.03788 -236.03788 -0.027932512 -0.10541753 -0.033210892 0.054830891 -236.03788 0 1139000 -236.03788 -236.03788 0.00033598624 0.0031928508 -0.00137017 -0.00081472203 -236.03788 0 1139100 -236.03788 -236.03788 -0.00098637282 -0.0015800599 -0.001797042 0.00041798339 -236.03788 0 1139200 -236.03788 -236.03788 -1.3420887e-05 -2.8040115e-05 4.2334374e-06 -1.6455983e-05 -236.03788 0 1139300 -236.03788 -236.03788 3.9868065e-06 -3.3843814e-05 3.4512909e-05 1.1291325e-05 -236.03788 0 1139387 -236.03788 -236.03788 -1.9655852e-10 -5.7134756e-09 1.3323183e-09 3.7914817e-09 -236.03788 0 Loop time of 22.702 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.037696403 -236.037875279 -236.037875279 Force two-norm initial, final = 0.592816 1.62005e-11 Force max component initial, final = 0.421809 1.24307e-11 Final line search alpha, max atom move = 1 1.24307e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.834 | 20.834 | 20.834 | 0.0 | 91.77 Neigh | 0.11914 | 0.11914 | 0.11914 | 0.0 | 0.52 Comm | 0.41975 | 0.41975 | 0.41975 | 0.0 | 1.85 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.035801 | 0.035801 | 0.035801 | 0.0 | 0.16 Other | | 1.293 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139387 -236.0052 -236.0052 32.438312 162.37893 -189.12361 124.05962 -236.0052 0 1139400 -236.00569 -236.00569 9.43296 6.7661667 9.6109091 11.921804 -236.00569 0 1139500 -236.00579 -236.00579 1.1153677 0.18607093 0.93572842 2.2243039 -236.00579 0 1139600 -236.0058 -236.0058 -0.54044604 -0.20531048 -0.30234729 -1.1136804 -236.0058 0 1139700 -236.0058 -236.0058 -0.10063281 -0.88647796 -0.67633434 1.2609139 -236.0058 0 1139800 -236.0058 -236.0058 0.3171632 0.41610501 0.33654726 0.19883733 -236.0058 0 1139900 -236.0058 -236.0058 0.030444591 0.1285677 0.083784076 -0.12101801 -236.0058 0 1140000 -236.0058 -236.0058 0.10707199 0.15577647 0.20129361 -0.035854096 -236.0058 0 1140100 -236.0058 -236.0058 0.008355093 0.028431545 -0.025546919 0.022180654 -236.0058 0 1140200 -236.0058 -236.0058 0.0030825033 0.00087546138 0.0039760523 0.0043959961 -236.0058 0 1140300 -236.0058 -236.0058 0.0047459292 0.0043472409 0.0035281957 0.0063623511 -236.0058 0 1140400 -236.0058 -236.0058 0.002562002 0.0035027999 0.0027635298 0.0014196762 -236.0058 0 1140500 -236.0058 -236.0058 -7.0858369e-06 -0.00013453026 0.0003662388 -0.00025296605 -236.0058 0 1140600 -236.0058 -236.0058 9.5832373e-08 1.1570687e-07 1.1349218e-07 5.8298067e-08 -236.0058 0 1140700 -236.0058 -236.0058 6.3775865e-10 1.3275934e-09 -5.4408052e-10 1.129763e-09 -236.0058 0 1140800 -236.0058 -236.0058 6.1676257e-10 9.6609656e-10 6.8944622e-10 1.9474493e-10 -236.0058 0 1140885 -236.0058 -236.0058 -2.86272e-10 -1.3862337e-09 -9.1321239e-10 1.4406301e-09 -236.0058 0 Loop time of 29.3972 on 1 procs for 1498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.005204622 -236.005797329 -236.005797329 Force two-norm initial, final = 0.609971 5.1321e-12 Force max component initial, final = 0.411617 3.13523e-12 Final line search alpha, max atom move = 1 3.13523e-12 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.616 | 26.616 | 26.616 | 0.0 | 90.54 Neigh | 0.52041 | 0.52041 | 0.52041 | 0.0 | 1.77 Comm | 0.70366 | 0.70366 | 0.70366 | 0.0 | 2.39 Output | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.00 Modify | 0.003993 | 0.003993 | 0.003993 | 0.0 | 0.01 Other | | 1.553 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140885 -235.9409 -235.9409 64.28903 119.77883 -175.52625 248.61451 -235.9409 0 1140900 -235.94243 -235.94243 20.996617 -79.077613 -8.0882179 150.15568 -235.94243 0 1141000 -235.94275 -235.94275 1.7913773 2.6460232 -0.35453595 3.0826448 -235.94275 0 1141100 -235.94275 -235.94275 0.44132662 0.97225937 0.98439716 -0.63267667 -235.94275 0 1141200 -235.94275 -235.94275 -0.21916716 0.11540943 -0.99647996 0.22356904 -235.94275 0 1141300 -235.94276 -235.94276 -0.11781672 -0.1320248 0.026594002 -0.24801935 -235.94276 0 1141400 -235.94276 -235.94276 -0.0006726062 -0.013362035 -0.0031148208 0.014459038 -235.94276 0 1141500 -235.94276 -235.94276 0.0063824465 -0.013499688 0.011776389 0.020870638 -235.94276 0 1141600 -235.94276 -235.94276 -0.00051354306 -0.015056374 -0.005810856 0.019326601 -235.94276 0 1141700 -235.94276 -235.94276 -1.1507885e-05 2.4724874e-05 -5.3784492e-05 -5.4640368e-06 -235.94276 0 1141800 -235.94276 -235.94276 1.0015548e-07 1.144609e-07 1.5811103e-07 2.7894516e-08 -235.94276 0 1141891 -235.94276 -235.94276 1.3781828e-09 -7.1033847e-09 9.0814753e-09 2.1564576e-09 -235.94276 0 Loop time of 20.064 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 = -235.940904217 -235.942755018 -235.942755018 Force two-norm initial, final = 0.724594 2.80239e-11 Force max component initial, final = 0.541135 1.97754e-11 Final line search alpha, max atom move = 1 1.97754e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.845 | 17.845 | 17.845 | 0.0 | 88.94 Neigh | 0.55422 | 0.55422 | 0.55422 | 0.0 | 2.76 Comm | 0.44291 | 0.44291 | 0.44291 | 0.0 | 2.21 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.0027552 | 0.0027552 | 0.0027552 | 0.0 | 0.01 Other | | 1.219 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1141891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141891 -235.84697 -235.84697 94.713264 68.177689 -155.5329 371.49501 -235.84697 0 1141900 -235.84969 -235.84969 -120.63049 -47.840221 -27.472382 -286.57887 -235.84969 0 1142000 -235.85077 -235.85077 -6.0920241 1.2761169 -7.9804261 -11.571763 -235.85077 0 1142100 -235.8508 -235.8508 -0.18343474 2.4407988 -1.029197 -1.961906 -235.8508 0 1142200 -235.8508 -235.8508 0.005444031 -0.11187608 0.043081552 0.085126625 -235.8508 0 1142300 -235.8508 -235.8508 0.0053794627 -0.0051835494 -0.0063707829 0.02769272 -235.8508 0 1142400 -235.8508 -235.8508 0.025781837 0.029623168 -0.00012127705 0.047843619 -235.8508 0 1142469 -235.8508 -235.8508 0.013775902 0.021854166 0.020877316 -0.0014037766 -235.8508 0 Loop time of 11.8929 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.846967503 -235.850804287 -235.850804287 Force two-norm initial, final = 0.911318 6.60951e-05 Force max component initial, final = 0.808718 4.75839e-05 Final line search alpha, max atom move = 1 4.75839e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 87.22 Neigh | 0.62653 | 0.62653 | 0.62653 | 0.0 | 5.27 Comm | 0.34959 | 0.34959 | 0.34959 | 0.0 | 2.94 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.01 Other | | 0.5421 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 101 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 : 1142469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142469 -235.72969 -235.72969 120.30244 15.130658 -131.36038 477.13704 -235.72969 0 1142500 -235.73512 -235.73512 -1.692636 -11.045935 0.022134949 5.9458922 -235.73512 0 1142600 -235.73572 -235.73572 0.39971964 0.67379862 0.37913993 0.14622036 -235.73572 0 1142700 -235.73572 -235.73572 -0.10604605 0.37564039 -0.15023607 -0.54354246 -235.73572 0 1142800 -235.73572 -235.73572 -0.027252064 -0.20655386 -0.24424869 0.36904636 -235.73572 0 1142900 -235.73572 -235.73572 0.038253256 0.12922936 0.018742931 -0.033212527 -235.73572 0 1143000 -235.73572 -235.73572 -0.048190396 -0.048913569 -0.058407705 -0.037249913 -235.73572 0 1143100 -235.73572 -235.73572 0.0054350779 -0.0072323611 0.024668704 -0.0011311097 -235.73572 0 1143200 -235.73572 -235.73572 -0.0016882102 -0.0038064513 0.029690543 -0.030948722 -235.73572 0 1143300 -235.73572 -235.73572 -0.0028124934 -0.020038498 -0.0025681165 0.014169134 -235.73572 0 1143400 -235.73572 -235.73572 0.0010395884 4.1922439e-05 -0.0044889285 0.0075657711 -235.73572 0 1143500 -235.73572 -235.73572 7.8518691e-06 -0.0016969574 -0.0019341934 0.0036547064 -235.73572 0 1143600 -235.73572 -235.73572 -4.7631554e-05 -4.7179427e-05 1.9008252e-06 -9.7616059e-05 -235.73572 0 1143700 -235.73572 -235.73572 9.0476628e-09 -1.5994829e-08 1.2575294e-09 4.1880288e-08 -235.73572 0 1143800 -235.73572 -235.73572 -1.3490048e-10 -4.3285249e-09 -8.988444e-09 1.2912268e-08 -235.73572 0 1143900 -235.73572 -235.73572 1.2954334e-10 -2.7384625e-10 -1.1436652e-09 1.8061414e-09 -235.73572 0 1143996 -235.73572 -235.73572 -1.3714867e-09 -2.1664447e-09 -5.1411313e-10 -1.4339021e-09 -235.73572 0 Loop time of 30.1935 on 1 procs for 1527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.729686265 -235.735721918 -235.735721918 Force two-norm initial, final = 1.1075 5.88132e-12 Force max component initial, final = 1.03893 4.71899e-12 Final line search alpha, max atom move = 1 4.71899e-12 Iterations, force evaluations = 1527 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.125 | 27.125 | 27.125 | 0.0 | 89.84 Neigh | 0.59567 | 0.59567 | 0.59567 | 0.0 | 1.97 Comm | 0.62434 | 0.62434 | 0.62434 | 0.0 | 2.07 Output | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.00 Modify | 0.036753 | 0.036753 | 0.036753 | 0.0 | 0.12 Other | | 1.811 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1143996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143996 -235.59762 -235.59762 138.27652 -33.32593 -106.47299 554.62847 -235.59762 0 1144000 -235.60242 -235.60242 -418.81965 -548.62871 -384.22861 -323.60161 -235.60242 0 1144100 -235.60534 -235.60534 -2.8748879 -0.021943799 -0.23665568 -8.3660642 -235.60534 0 1144200 -235.60546 -235.60546 -0.1671946 -0.029703379 -0.44179673 -0.030083697 -235.60546 0 1144300 -235.60546 -235.60546 0.1540643 0.08916416 0.40728242 -0.034253676 -235.60546 0 1144400 -235.60546 -235.60546 -0.030024654 0.019621046 -0.082140481 -0.027554528 -235.60546 0 1144500 -235.60546 -235.60546 -0.0001429368 0.0021087105 -0.002711756 0.00017423513 -235.60546 0 1144600 -235.60546 -235.60546 0.00014076425 7.2661006e-05 0.00020441754 0.00014521419 -235.60546 0 1144700 -235.60546 -235.60546 -4.8525881e-06 7.4835612e-06 -1.074421e-05 -1.1297116e-05 -235.60546 0 1144800 -235.60546 -235.60546 -2.990857e-09 -2.3676166e-09 -1.1670159e-08 5.0652049e-09 -235.60546 0 1144823 -235.60546 -235.60546 -1.0947785e-09 -9.1800878e-10 -1.8101336e-09 -5.5619296e-10 -235.60546 0 Loop time of 17.1784 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.597622572 -235.605460029 -235.605460029 Force two-norm initial, final = 1.26619 7.1626e-12 Force max component initial, final = 1.20802 3.94428e-12 Final line search alpha, max atom move = 1 3.94428e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.872 | 14.872 | 14.872 | 0.0 | 86.57 Neigh | 0.94803 | 0.94803 | 0.94803 | 0.0 | 5.52 Comm | 0.4126 | 0.4126 | 0.4126 | 0.0 | 2.40 Output | 0.033042 | 0.033042 | 0.033042 | 0.0 | 0.19 Modify | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.01 Other | | 0.9103 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144823 -235.45949 -235.45949 148.98494 -71.217019 -82.804399 600.97625 -235.45949 0 1144900 -235.46808 -235.46808 -1.2929213 28.946209 -11.115169 -21.709804 -235.46808 0 1145000 -235.4683 -235.4683 5.8164 10.056941 -2.5103912 9.9026503 -235.4683 0 1145100 -235.4683 -235.4683 -0.32287454 -0.53605733 -0.15196352 -0.28060277 -235.4683 0 1145200 -235.46831 -235.46831 0.015753582 -0.14706344 0.09241847 0.10190572 -235.46831 0 1145300 -235.46831 -235.46831 -0.049005208 -0.019290264 -0.16936118 0.041635824 -235.46831 0 1145400 -235.46831 -235.46831 -0.051646388 0.037678816 0.0054450974 -0.19806308 -235.46831 0 1145500 -235.46831 -235.46831 0.00014967354 -0.012407705 -0.011754245 0.024610971 -235.46831 0 1145600 -235.46831 -235.46831 1.2516861e-05 -0.00050539825 -0.00039543636 0.00093838519 -235.46831 0 1145700 -235.46831 -235.46831 -8.2405842e-07 4.2649009e-06 -5.2529575e-06 -1.4841187e-06 -235.46831 0 1145766 -235.46831 -235.46831 -6.1996702e-08 4.2962373e-08 -7.524974e-08 -1.5370274e-07 -235.46831 0 Loop time of 19.5402 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459492927 -235.468306348 -235.468306348 Force two-norm initial, final = 1.36666 4.20067e-10 Force max component initial, final = 1.30944 3.34829e-10 Final line search alpha, max atom move = 1 3.34829e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.701 | 16.701 | 16.701 | 0.0 | 85.47 Neigh | 1.1825 | 1.1825 | 1.1825 | 0.0 | 6.05 Comm | 0.55391 | 0.55391 | 0.55391 | 0.0 | 2.83 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0024729 | 0.0024729 | 0.0024729 | 0.0 | 0.01 Other | | 1.1 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 176 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145766 -235.32278 -235.32278 150.17117 -98.553821 -63.452792 612.52013 -235.32278 0 1145800 -235.33084 -235.33084 30.067058 -22.098819 89.438114 22.861878 -235.33084 0 1145900 -235.33164 -235.33164 -1.117384 -0.88156154 -0.26995095 -2.2006396 -235.33164 0 1146000 -235.33166 -235.33166 -1.6175383 0.56697441 -3.4313879 -1.9882014 -235.33166 0 1146100 -235.33166 -235.33166 1.0539119 0.17547824 1.2081565 1.778101 -235.33166 0 1146200 -235.33166 -235.33166 -0.2134626 -0.24629687 -0.3304861 -0.063604827 -235.33166 0 1146300 -235.33166 -235.33166 -0.20577289 -0.3148613 -0.22349159 -0.078965771 -235.33166 0 1146400 -235.33166 -235.33166 -0.2070846 -0.27320439 -0.29298084 -0.055068587 -235.33166 0 1146500 -235.33166 -235.33166 -0.030324183 -0.021346515 -0.048025373 -0.02160066 -235.33166 0 1146561 -235.33166 -235.33166 0.001437055 0.0019640272 0.0022634252 8.3712735e-05 -235.33166 0 Loop time of 16.2926 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322784482 -235.331661665 -235.331661665 Force two-norm initial, final = 1.39479 6.7185e-06 Force max component initial, final = 1.33512 4.93551e-06 Final line search alpha, max atom move = 1 4.93551e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.44 | 14.44 | 14.44 | 0.0 | 88.63 Neigh | 0.85895 | 0.85895 | 0.85895 | 0.0 | 5.27 Comm | 0.25957 | 0.25957 | 0.25957 | 0.0 | 1.59 Output | 0.016773 | 0.016773 | 0.016773 | 0.0 | 0.10 Modify | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 0.01 Other | | 0.7156 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 128 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 : 1146561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146561 -235.19322 -235.19322 144.93609 -113.68826 -47.049102 595.54564 -235.19322 0 1146600 -235.20091 -235.20091 -11.362011 54.161852 -0.82081353 -87.427072 -235.20091 0 1146700 -235.2014 -235.2014 4.228459 -3.581561 10.008584 6.2583539 -235.2014 0 1146800 -235.20141 -235.20141 -0.20792279 -0.93763253 -0.42467525 0.73853941 -235.20141 0 1146900 -235.20141 -235.20141 -0.49391858 -0.34216486 -0.50806533 -0.63152556 -235.20141 0 1147000 -235.20141 -235.20141 0.4241901 0.58107903 0.54329444 0.14819684 -235.20141 0 1147100 -235.20141 -235.20141 0.0093181533 0.025976872 0.0047310224 -0.0027534342 -235.20141 0 1147200 -235.20141 -235.20141 0.010033781 0.017954782 0.0062565536 0.0058900065 -235.20141 0 1147300 -235.20141 -235.20141 -6.470745e-06 -5.093744e-05 0.00022435712 -0.00019283192 -235.20141 0 1147400 -235.20141 -235.20141 3.5717975e-07 3.2663661e-07 1.1916183e-06 -4.4671567e-07 -235.20141 0 1147500 -235.20141 -235.20141 9.9161593e-09 4.9728407e-08 -4.3485824e-08 2.3505894e-08 -235.20141 0 1147542 -235.20141 -235.20141 3.2606001e-09 1.5440084e-09 5.4585468e-09 2.7792452e-09 -235.20141 0 Loop time of 19.7425 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193223623 -235.201408488 -235.201408488 Force two-norm initial, final = 1.35956 1.68589e-11 Force max component initial, final = 1.29866 1.19073e-11 Final line search alpha, max atom move = 1 1.19073e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.57 | 17.57 | 17.57 | 0.0 | 89.00 Neigh | 0.63536 | 0.63536 | 0.63536 | 0.0 | 3.22 Comm | 0.44768 | 0.44768 | 0.44768 | 0.0 | 2.27 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0028198 | 0.0028198 | 0.0028198 | 0.0 | 0.01 Other | | 1.086 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 94 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 : 1147542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147542 -235.20662 -235.20662 -5.3053582 -0.25628454 7.1762849 -22.836075 -235.20662 0 1147600 -235.20663 -235.20663 0.064454182 0.52434502 -0.29179337 -0.039189106 -235.20663 0 1147700 -235.20663 -235.20663 -0.49140487 -0.65870532 -0.56357249 -0.25193679 -235.20663 0 1147800 -235.20663 -235.20663 -0.14057205 -0.35942994 -0.13480737 0.072521173 -235.20663 0 1147900 -235.20663 -235.20663 -0.10564546 -0.51349183 0.25594504 -0.059389591 -235.20663 0 1148000 -235.20663 -235.20663 -0.026254405 -0.056778627 -0.025612752 0.003628163 -235.20663 0 1148100 -235.20663 -235.20663 -0.012735904 -0.053879482 -0.016996697 0.032668467 -235.20663 0 1148200 -235.20663 -235.20663 -0.0066595645 -0.0066974034 -0.010155225 -0.0031260654 -235.20663 0 1148260 -235.20663 -235.20663 -0.00025333612 -0.00061349026 -5.1634576e-05 -9.4883513e-05 -235.20663 0 Loop time of 14.0175 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206618832 -235.206631579 -235.206631579 Force two-norm initial, final = 0.0534451 6.04479e-06 Force max component initial, final = 0.0498176 1.33833e-06 Final line search alpha, max atom move = 1 1.33833e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.012 | 13.012 | 13.012 | 0.0 | 92.83 Neigh | 0.097565 | 0.097565 | 0.097565 | 0.0 | 0.70 Comm | 0.14418 | 0.14418 | 0.14418 | 0.0 | 1.03 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.01 Other | | 0.7613 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148260 -235.08049 -235.08049 134.00928 -118.11469 -33.64468 553.78721 -235.08049 0 1148300 -235.08702 -235.08702 -6.9390984 90.548184 -107.52621 -3.8392647 -235.08702 0 1148400 -235.08742 -235.08742 -0.71373382 -0.76372213 -0.76732861 -0.61015073 -235.08742 0 1148500 -235.08744 -235.08744 1.2463138 2.0436623 -0.15655559 1.8518346 -235.08744 0 1148600 -235.08744 -235.08744 -0.1831488 0.041842239 -0.69721314 0.10592449 -235.08744 0 1148700 -235.08744 -235.08744 -0.017685293 -0.018780597 0.03713001 -0.071405294 -235.08744 0 1148800 -235.08744 -235.08744 0.17499546 0.26389247 0.17355748 0.087536428 -235.08744 0 1148900 -235.08744 -235.08744 -0.0081215381 0.029294675 -0.0098588863 -0.043800403 -235.08744 0 1149000 -235.08744 -235.08744 -0.018836734 -0.0076178214 -0.034052347 -0.014840035 -235.08744 0 1149100 -235.08744 -235.08744 -3.2932192e-06 0.0011365513 -0.001914863 0.00076843205 -235.08744 0 1149200 -235.08744 -235.08744 0.00031616311 0.00055695028 1.8038842e-05 0.0003735002 -235.08744 0 1149300 -235.08744 -235.08744 1.1615724e-06 2.0694361e-06 2.0337416e-06 -6.184604e-07 -235.08744 0 1149374 -235.08744 -235.08744 -8.1785923e-11 -1.2856512e-08 1.7768168e-08 -5.1570144e-09 -235.08744 0 Loop time of 22.481 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.080488204 -235.087436263 -235.087436263 Force two-norm initial, final = 1.26771 9.42075e-11 Force max component initial, final = 1.20808 3.8774e-11 Final line search alpha, max atom move = 1 3.8774e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.676 | 19.676 | 19.676 | 0.0 | 87.52 Neigh | 0.84735 | 0.84735 | 0.84735 | 0.0 | 3.77 Comm | 0.58156 | 0.58156 | 0.58156 | 0.0 | 2.59 Output | 0.016821 | 0.016821 | 0.016821 | 0.0 | 0.07 Modify | 0.0030067 | 0.0030067 | 0.0030067 | 0.0 | 0.01 Other | | 1.356 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 122 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 : 1149374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149374 -234.97623 -234.97623 119.94522 -114.14557 -24.198048 498.17926 -234.97623 0 1149400 -234.98127 -234.98127 -4.1381601 -8.1346845 -0.95260806 -3.3271877 -234.98127 0 1149500 -234.98176 -234.98176 -0.32356826 -0.76539075 -0.51451813 0.30920409 -234.98176 0 1149600 -234.98177 -234.98177 1.4650181 1.0860968 0.8219215 2.487036 -234.98177 0 1149700 -234.98177 -234.98177 0.18241533 0.65919454 0.33883701 -0.45078556 -234.98177 0 1149800 -234.98177 -234.98177 -0.10944277 0.0079673525 -0.0090993867 -0.32719627 -234.98177 0 1149900 -234.98177 -234.98177 -0.019048826 -0.030326232 -0.076845101 0.050024856 -234.98177 0 1150000 -234.98177 -234.98177 -0.0055915671 -0.0079640623 -0.0081595546 -0.00065108438 -234.98177 0 1150100 -234.98177 -234.98177 0.0040513539 -0.0029145804 0.005277948 0.0097906943 -234.98177 0 1150200 -234.98177 -234.98177 0.0013989582 0.00029353293 0.00043982024 0.0034635213 -234.98177 0 1150300 -234.98177 -234.98177 0.0010844278 2.909909e-05 0.00138036 0.0018438244 -234.98177 0 1150315 -234.98177 -234.98177 3.2484774e-05 -0.00026422288 -0.00026651359 0.00062819079 -234.98177 0 Loop time of 18.8869 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.976225823 -234.981767983 -234.981767983 Force two-norm initial, final = 1.14313 2.33923e-06 Force max component initial, final = 1.08721 1.37083e-06 Final line search alpha, max atom move = 1 1.37083e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.961 | 16.961 | 16.961 | 0.0 | 89.80 Neigh | 0.56844 | 0.56844 | 0.56844 | 0.0 | 3.01 Comm | 0.31538 | 0.31538 | 0.31538 | 0.0 | 1.67 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.035198 | 0.035198 | 0.035198 | 0.0 | 0.19 Other | | 1.007 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 1150315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150315 -234.88745 -234.88745 103.07878 -103.57545 -16.68518 429.49698 -234.88745 0 1150400 -234.89145 -234.89145 -1.6056264 -11.188875 2.9573067 3.4146886 -234.89145 0 1150500 -234.89153 -234.89153 0.27483239 -0.62469251 -1.05894 2.5081297 -234.89153 0 1150600 -234.89153 -234.89153 -0.28086362 -1.0055894 0.32604423 -0.16304573 -234.89153 0 1150700 -234.89154 -234.89154 0.60487467 1.5169601 0.97479821 -0.67713431 -234.89154 0 1150800 -234.89154 -234.89154 -0.15244885 -0.072876939 -0.23042224 -0.15404737 -234.89154 0 1150900 -234.89154 -234.89154 0.016276228 0.069714405 0.010814373 -0.031700094 -234.89154 0 1151000 -234.89154 -234.89154 -0.021686983 0.051690667 -0.037271913 -0.079479704 -234.89154 0 1151100 -234.89154 -234.89154 -3.5145945e-05 -6.609309e-06 5.9148919e-05 -0.00015797745 -234.89154 0 1151200 -234.89154 -234.89154 4.2064107e-06 -0.0001356956 0.00018549004 -3.7175205e-05 -234.89154 0 1151300 -234.89154 -234.89154 1.5602904e-06 2.0971841e-06 1.4084043e-06 1.175283e-06 -234.89154 0 1151400 -234.89154 -234.89154 5.0993548e-09 1.539391e-08 -2.6579886e-08 2.6484041e-08 -234.89154 0 1151500 -234.89154 -234.89154 2.8928392e-09 1.758313e-09 2.1810047e-09 4.7391999e-09 -234.89154 0 1151530 -234.89154 -234.89154 1.0634673e-09 5.3624063e-09 5.7616327e-10 -2.7481677e-09 -234.89154 0 Loop time of 24.4122 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.887445035 -234.89153526 -234.89153526 Force two-norm initial, final = 0.987609 1.35328e-11 Force max component initial, final = 0.937667 1.17124e-11 Final line search alpha, max atom move = 1 1.17124e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.6 | 21.6 | 21.6 | 0.0 | 88.48 Neigh | 0.78072 | 0.78072 | 0.78072 | 0.0 | 3.20 Comm | 0.58574 | 0.58574 | 0.58574 | 0.0 | 2.40 Output | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.00 Modify | 0.01965 | 0.01965 | 0.01965 | 0.0 | 0.08 Other | | 1.426 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151530 -234.81509 -234.81509 83.925495 -89.528024 -11.43209 352.7366 -234.81509 0 1151600 -234.81777 -234.81777 22.272751 31.982202 18.490818 16.345233 -234.81777 0 1151700 -234.81784 -234.81784 0.26819827 0.43652035 -0.31287682 0.68095129 -234.81784 0 1151800 -234.81784 -234.81784 0.13286269 0.56505433 -0.82911594 0.66264968 -234.81784 0 1151900 -234.81784 -234.81784 -0.000311777 -0.00018288969 0.0021304337 -0.002882875 -234.81784 0 1152000 -234.81784 -234.81784 -1.576557e-05 3.0840577e-05 3.7447124e-05 -0.00011558441 -234.81784 0 1152100 -234.81784 -234.81784 -8.4018804e-08 3.7554952e-06 1.4857051e-06 -5.4932568e-06 -234.81784 0 1152200 -234.81784 -234.81784 -3.6166462e-08 -2.0950054e-07 -1.4190393e-07 2.4290509e-07 -234.81784 0 1152249 -234.81784 -234.81784 -3.1488299e-09 -6.7903557e-08 -2.5330764e-08 8.378783e-08 -234.81784 0 Loop time of 14.7145 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.815094128 -234.81784372 -234.81784372 Force two-norm initial, final = 0.813218 2.42921e-10 Force max component initial, final = 0.770337 1.82975e-10 Final line search alpha, max atom move = 1 1.82975e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 86.59 Neigh | 0.76468 | 0.76468 | 0.76468 | 0.0 | 5.20 Comm | 0.50883 | 0.50883 | 0.50883 | 0.0 | 3.46 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.12 Other | | 0.6809 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1152249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152249 -234.75969 -234.75969 64.467173 -70.090061 -7.390407 270.88199 -234.75969 0 1152300 -234.76127 -234.76127 -10.563025 0.50409493 -7.0596695 -25.133502 -234.76127 0 1152400 -234.76132 -234.76132 -0.36802768 -0.19189279 -0.74662521 -0.16556503 -234.76132 0 1152500 -234.76132 -234.76132 -0.15267494 0.089228644 -0.5597042 0.012450726 -234.76132 0 1152600 -234.76132 -234.76132 0.19162295 0.052134696 0.18153393 0.34120021 -234.76132 0 1152700 -234.76132 -234.76132 -0.018106357 -0.0036369752 -0.010053387 -0.040628708 -234.76132 0 1152800 -234.76132 -234.76132 0.010887538 0.023004832 -0.015840353 0.025498135 -234.76132 0 1152900 -234.76132 -234.76132 -0.0024723913 0.0096205721 -0.0064108058 -0.01062694 -234.76132 0 1153000 -234.76132 -234.76132 -2.025148e-06 -3.1035681e-05 -2.9018041e-05 5.3978278e-05 -234.76132 0 1153100 -234.76132 -234.76132 -7.6120083e-10 1.7850795e-09 -3.2597801e-10 -3.7427039e-09 -234.76132 0 1153200 -234.76132 -234.76132 -9.3746748e-10 -8.3879353e-10 1.6980889e-09 -3.6716978e-09 -234.76132 0 1153215 -234.76132 -234.76132 3.0231179e-09 6.6217781e-09 -6.4630627e-10 3.0938818e-09 -234.76132 0 Loop time of 19.7358 on 1 procs for 966 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 = -234.75968959 -234.76132006 -234.76132006 Force two-norm initial, final = 0.625198 1.64301e-11 Force max component initial, final = 0.591736 1.44693e-11 Final line search alpha, max atom move = 1 1.44693e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.637 | 17.637 | 17.637 | 0.0 | 89.37 Neigh | 0.57725 | 0.57725 | 0.57725 | 0.0 | 2.92 Comm | 0.51358 | 0.51358 | 0.51358 | 0.0 | 2.60 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.0036924 | 0.0036924 | 0.0036924 | 0.0 | 0.02 Other | | 1.004 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1153215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153215 -234.72149 -234.72149 44.359601 -49.422047 -4.6354146 187.13626 -234.72149 0 1153300 -234.72227 -234.72227 -6.1295319 -7.9597998 5.5643621 -15.993158 -234.72227 0 1153400 -234.72228 -234.72228 0.51775811 0.92339833 -0.024033042 0.65390906 -234.72228 0 1153500 -234.72228 -234.72228 0.072500466 -0.25390416 0.64301402 -0.17160845 -234.72228 0 1153600 -234.72228 -234.72228 0.015675433 -0.052128896 -0.11699986 0.21615505 -234.72228 0 1153700 -234.72228 -234.72228 -0.0044121475 -0.01020989 -0.0049363034 0.0019097506 -234.72228 0 1153800 -234.72228 -234.72228 1.4085978e-06 -0.00014070364 0.00067213457 -0.00052720513 -234.72228 0 1153900 -234.72228 -234.72228 0.00027659105 0.00048942768 0.00010545136 0.00023489412 -234.72228 0 1153947 -234.72228 -234.72228 -2.6019266e-05 -2.140138e-05 -2.984852e-05 -2.6807898e-05 -234.72228 0 Loop time of 15.0642 on 1 procs for 732 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 = -234.721493215 -234.722279856 -234.722279856 Force two-norm initial, final = 0.432492 1.61933e-07 Force max component initial, final = 0.408882 6.5225e-08 Final line search alpha, max atom move = 1 6.5225e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 88.79 Neigh | 0.33408 | 0.33408 | 0.33408 | 0.0 | 2.22 Comm | 0.36437 | 0.36437 | 0.36437 | 0.0 | 2.42 Output | 0.02096 | 0.02096 | 0.02096 | 0.0 | 0.14 Modify | 0.055056 | 0.055056 | 0.055056 | 0.0 | 0.37 Other | | 0.9148 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153947 -234.70062 -234.70062 24.22247 -27.343171 -2.249601 102.26018 -234.70062 0 1154000 -234.70086 -234.70086 -0.62174117 -1.7234569 -0.96913511 0.82736849 -234.70086 0 1154100 -234.70087 -234.70087 -0.050901645 -0.25368423 0.38212393 -0.28114463 -234.70087 0 1154200 -234.70087 -234.70087 0.016631216 0.70397993 -0.076480772 -0.57760551 -234.70087 0 1154300 -234.70087 -234.70087 0.050826843 -0.013765355 -0.099110481 0.26535636 -234.70087 0 1154400 -234.70087 -234.70087 -0.0073968379 0.012889674 -0.098721087 0.063640899 -234.70087 0 1154500 -234.70087 -234.70087 -0.018908572 0.010185244 -0.057349968 -0.0095609915 -234.70087 0 1154600 -234.70087 -234.70087 -0.0060289938 0.029871919 0.008509469 -0.056468369 -234.70087 0 1154700 -234.70087 -234.70087 3.8700721e-05 0.00017552283 0.00047801152 -0.00053743219 -234.70087 0 1154710 -234.70087 -234.70087 0.00051913163 0.00039725262 0.00031435646 0.00084578581 -234.70087 0 Loop time of 15.729 on 1 procs for 763 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 = -234.700622304 -234.700867858 -234.700867858 Force two-norm initial, final = 0.236708 2.62605e-06 Force max component initial, final = 0.223466 1.84825e-06 Final line search alpha, max atom move = 1 1.84825e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.255 | 14.255 | 14.255 | 0.0 | 90.63 Neigh | 0.35355 | 0.35355 | 0.35355 | 0.0 | 2.25 Comm | 0.26746 | 0.26746 | 0.26746 | 0.0 | 1.70 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.12 Other | | 0.8342 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1154710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154710 -234.69711 -234.69711 4.5084694 -4.5173717 -0.27274894 18.315529 -234.69711 0 1154800 -234.69713 -234.69713 -0.15761698 1.0983371 -0.12317333 -1.4480148 -234.69713 0 1154900 -234.69713 -234.69713 -0.5530478 -1.3043069 -0.379878 0.025041516 -234.69713 0 1155000 -234.69713 -234.69713 0.11751742 0.4512437 0.28953879 -0.38823023 -234.69713 0 1155100 -234.69713 -234.69713 0.061394942 0.063202704 0.15620754 -0.035225418 -234.69713 0 1155200 -234.69713 -234.69713 0.0364945 0.048591961 0.027936814 0.032954725 -234.69713 0 1155300 -234.69713 -234.69713 0.00086258134 0.0029441831 0.0019989573 -0.0023553964 -234.69713 0 1155400 -234.69713 -234.69713 -0.00069579515 0.0010559771 -0.0011499364 -0.0019934262 -234.69713 0 1155500 -234.69713 -234.69713 1.1590802e-08 1.1886929e-05 1.2584961e-05 -2.4437117e-05 -234.69713 0 1155600 -234.69713 -234.69713 2.4288038e-09 5.3582838e-08 1.9379342e-07 -2.4008984e-07 -234.69713 0 1155683 -234.69713 -234.69713 6.4540115e-10 3.7462693e-09 -1.0806922e-09 -7.2937367e-10 -234.69713 0 Loop time of 18.9578 on 1 procs for 973 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.697107545 -234.697127557 -234.697127557 Force two-norm initial, final = 0.0435808 1.01191e-11 Force max component initial, final = 0.0400277 8.18745e-12 Final line search alpha, max atom move = 1 8.18745e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 92.30 Neigh | 0.058248 | 0.058248 | 0.058248 | 0.0 | 0.31 Comm | 0.34297 | 0.34297 | 0.34297 | 0.0 | 1.81 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0027347 | 0.0027347 | 0.0027347 | 0.0 | 0.01 Other | | 1.055 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155683 -234.71096 -234.71096 -15.876876 16.96329 1.4546157 -66.048535 -234.71096 0 1155700 -234.71105 -234.71105 -0.31588021 0.83374978 -2.021649 0.24025857 -234.71105 0 1155800 -234.71107 -234.71107 -0.31096321 -1.1504432 0.49522018 -0.27766664 -234.71107 0 1155900 -234.71107 -234.71107 0.019936541 -0.22389589 -0.38967359 0.6733791 -234.71107 0 1156000 -234.71107 -234.71107 -0.50192903 0.022302133 -0.97213484 -0.5559544 -234.71107 0 1156100 -234.71107 -234.71107 0.11604894 -0.39903784 0.43274768 0.31443698 -234.71107 0 1156200 -234.71107 -234.71107 -0.015931394 -0.01829049 -0.019789251 -0.009714439 -234.71107 0 1156300 -234.71107 -234.71107 0.00010878501 0.0020447309 -0.00070490767 -0.0010134682 -234.71107 0 1156380 -234.71107 -234.71107 -0.00013050523 -4.6060428e-05 -0.00018844171 -0.00015701356 -234.71107 0 Loop time of 13.7131 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.710960131 -234.711070515 -234.711070515 Force two-norm initial, final = 0.152686 5.82336e-07 Force max component initial, final = 0.144348 4.11818e-07 Final line search alpha, max atom move = 1 4.11818e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.435 | 12.435 | 12.435 | 0.0 | 90.68 Neigh | 0.2551 | 0.2551 | 0.2551 | 0.0 | 1.86 Comm | 0.23869 | 0.23869 | 0.23869 | 0.0 | 1.74 Output | 0.016671 | 0.016671 | 0.016671 | 0.0 | 0.12 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.01 Other | | 0.7654 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156380 -234.74216 -234.74216 -34.939498 38.452282 3.6437799 -146.91455 -234.74216 0 1156400 -234.74261 -234.74261 -7.9789892 -13.857474 -6.5976602 -3.4818328 -234.74261 0 1156500 -234.74267 -234.74267 -5.2781807 -5.442556 -6.0836067 -4.3083796 -234.74267 0 1156600 -234.74267 -234.74267 0.15001839 0.23241775 0.14805851 0.069578913 -234.74267 0 1156700 -234.74267 -234.74267 0.00362115 0.083415168 -0.042873664 -0.029678054 -234.74267 0 1156800 -234.74267 -234.74267 -0.039622422 -0.051029795 -0.036415872 -0.0314216 -234.74267 0 1156900 -234.74267 -234.74267 -4.0265599e-05 7.9154486e-05 -0.0001209695 -7.8981786e-05 -234.74267 0 1157000 -234.74267 -234.74267 -1.4887599e-06 -2.6521379e-06 7.5452057e-07 -2.5686622e-06 -234.74267 0 1157023 -234.74267 -234.74267 4.1565592e-07 1.8263389e-07 5.3406631e-07 5.3026755e-07 -234.74267 0 Loop time of 12.8502 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 = -234.742163353 -234.742672017 -234.742672017 Force two-norm initial, final = 0.339406 1.69678e-09 Force max component initial, final = 0.321062 1.16702e-09 Final line search alpha, max atom move = 1 1.16702e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.528 | 11.528 | 11.528 | 0.0 | 89.71 Neigh | 0.34984 | 0.34984 | 0.34984 | 0.0 | 2.72 Comm | 0.2847 | 0.2847 | 0.2847 | 0.0 | 2.22 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 0.01 Other | | 0.6852 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1157023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157023 -234.79063 -234.79063 -53.623244 58.437001 6.1512064 -225.45794 -234.79063 0 1157100 -234.7918 -234.7918 0.39360576 1.4533541 4.5598641 -4.832401 -234.7918 0 1157200 -234.79183 -234.79183 0.10005171 0.022992378 0.35488661 -0.077723845 -234.79183 0 1157300 -234.79183 -234.79183 0.27832844 0.76046923 0.10491403 -0.030397948 -234.79183 0 1157400 -234.79183 -234.79183 0.075321958 0.13481744 0.18008522 -0.088936784 -234.79183 0 1157500 -234.79183 -234.79183 0.23957978 0.13037436 0.2219419 0.36642307 -234.79183 0 1157600 -234.79183 -234.79183 0.08550144 0.095695971 0.21093744 -0.050129088 -234.79183 0 1157700 -234.79183 -234.79183 0.049844264 0.13483846 0.04517041 -0.030476082 -234.79183 0 1157800 -234.79183 -234.79183 -0.0017148566 -0.0054832795 -0.00022155677 0.00056026631 -234.79183 0 1157900 -234.79183 -234.79183 0.00022547656 0.00021356402 0.00017331599 0.00028954966 -234.79183 0 1158000 -234.79183 -234.79183 -7.8270877e-07 -6.6546577e-07 -8.4375226e-07 -8.3890827e-07 -234.79183 0 1158100 -234.79183 -234.79183 -1.5129871e-07 8.9126354e-09 -3.0995574e-07 -1.5285302e-07 -234.79183 0 1158103 -234.79183 -234.79183 2.6112961e-08 -1.3866447e-08 -9.8060844e-09 1.0201142e-07 -234.79183 0 Loop time of 21.8177 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.790632649 -234.79183128 -234.79183128 Force two-norm initial, final = 0.520429 2.3778e-10 Force max component initial, final = 0.492648 2.2291e-10 Final line search alpha, max atom move = 1 2.2291e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.384 | 19.384 | 19.384 | 0.0 | 88.85 Neigh | 0.75264 | 0.75264 | 0.75264 | 0.0 | 3.45 Comm | 0.51031 | 0.51031 | 0.51031 | 0.0 | 2.34 Output | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.00 Modify | 0.0032549 | 0.0032549 | 0.0032549 | 0.0 | 0.01 Other | | 1.167 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 108 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 : 1158103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158103 -234.85616 -234.85616 -70.996189 76.674416 9.8701776 -299.53316 -234.85616 0 1158200 -234.85829 -234.85829 -2.7651644 -1.3572044 -4.651839 -2.2864499 -234.85829 0 1158300 -234.85831 -234.85831 0.48485145 2.029195 -0.093689148 -0.48095147 -234.85831 0 1158400 -234.85831 -234.85831 0.24569166 -0.20811821 0.20416099 0.7410322 -234.85831 0 1158500 -234.85831 -234.85831 0.07911394 -0.036214329 0.037854598 0.23570155 -234.85831 0 1158600 -234.85831 -234.85831 -0.0012512321 0.0054182343 0.008425674 -0.017597604 -234.85831 0 1158700 -234.85831 -234.85831 0.0098842096 0.013099649 0.010486346 0.006066634 -234.85831 0 1158794 -234.85831 -234.85831 8.3787809e-05 0.00046991031 0.00046555556 -0.00068410244 -234.85831 0 Loop time of 14.286 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.856163555 -234.858311632 -234.858311632 Force two-norm initial, final = 0.690992 2.30552e-06 Force max component initial, final = 0.654388 1.49461e-06 Final line search alpha, max atom move = 1 1.49461e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.415 | 12.415 | 12.415 | 0.0 | 86.90 Neigh | 0.73139 | 0.73139 | 0.73139 | 0.0 | 5.12 Comm | 0.38515 | 0.38515 | 0.38515 | 0.0 | 2.70 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.018448 | 0.018448 | 0.018448 | 0.0 | 0.13 Other | | 0.7355 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 101 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 : 1158794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158794 -234.93833 -234.93833 -88.511506 91.051058 13.583216 -370.16879 -234.93833 0 1158800 -234.94055 -234.94055 -23.234869 8.9474794 -79.653358 1.0012729 -234.94055 0 1158900 -234.94164 -234.94164 -1.5267566 3.5126256 -2.9722073 -5.1206881 -234.94164 0 1159000 -234.94165 -234.94165 0.006537485 0.081968097 0.082137784 -0.14449343 -234.94165 0 1159100 -234.94165 -234.94165 -0.35538726 -0.18316702 -0.52291103 -0.36008372 -234.94165 0 1159200 -234.94165 -234.94165 0.033822427 0.069857066 0.13832618 -0.10671597 -234.94165 0 1159300 -234.94165 -234.94165 0.00082795911 0.01032852 -0.028017183 0.02017254 -234.94165 0 1159400 -234.94165 -234.94165 -0.018365877 0.13293143 -0.066749749 -0.12127931 -234.94165 0 1159474 -234.94165 -234.94165 0.012123141 0.013129349 -0.0006304992 0.023870573 -234.94165 0 Loop time of 13.979 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.93832553 -234.941647752 -234.941647752 Force two-norm initial, final = 0.851974 7.39218e-05 Force max component initial, final = 0.808506 5.21398e-05 Final line search alpha, max atom move = 1 5.21398e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.302 | 12.302 | 12.302 | 0.0 | 88.01 Neigh | 0.63557 | 0.63557 | 0.63557 | 0.0 | 4.55 Comm | 0.27767 | 0.27767 | 0.27767 | 0.0 | 1.99 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 0.02 Other | | 0.7609 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1159474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159474 -235.03633 -235.03633 -103.79177 101.56489 19.190394 -432.13059 -235.03633 0 1159500 -235.04044 -235.04044 -8.0705674 1.3201465 -26.938027 1.4061777 -235.04044 0 1159600 -235.04094 -235.04094 -1.6539958 -0.44000044 -1.5885657 -2.9334212 -235.04094 0 1159700 -235.04095 -235.04095 0.32774812 -0.42966598 0.73648228 0.67642806 -235.04095 0 1159800 -235.04095 -235.04095 0.20580646 0.34163224 0.25565648 0.02013066 -235.04095 0 1159900 -235.04095 -235.04095 0.057422992 0.20114336 -0.044918677 0.016044296 -235.04095 0 1160000 -235.04095 -235.04095 -0.0069024579 -0.0089887893 -0.0031110842 -0.0086075001 -235.04095 0 1160022 -235.04095 -235.04095 -0.0020995807 -0.0015237012 0.0064147556 -0.011189797 -235.04095 0 Loop time of 11.563 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.03632932 -235.040950851 -235.040950851 Force two-norm initial, final = 0.992536 4.24724e-05 Force max component initial, final = 0.943553 2.44346e-05 Final line search alpha, max atom move = 1 2.44346e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8274 | 9.8274 | 9.8274 | 0.0 | 84.99 Neigh | 0.83609 | 0.83609 | 0.83609 | 0.0 | 7.23 Comm | 0.34995 | 0.34995 | 0.34995 | 0.0 | 3.03 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.01792 | 0.01792 | 0.01792 | 0.0 | 0.15 Other | | 0.5313 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 115 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 : 1160022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160022 -235.14874 -235.14874 -116.66711 106.99471 26.609219 -483.60525 -235.14874 0 1160100 -235.15454 -235.15454 -14.118512 -23.546797 -17.291237 -1.5175009 -235.15454 0 1160200 -235.15466 -235.15466 2.9679369 4.9468664 3.5437788 0.41316549 -235.15466 0 1160300 -235.15467 -235.15467 0.54052579 0.68863551 -1.5404393 2.4733812 -235.15467 0 1160400 -235.15468 -235.15468 0.16860266 -0.075412882 0.28930892 0.29191193 -235.15468 0 1160500 -235.15468 -235.15468 -0.037360821 -0.02425316 0.039082224 -0.12691153 -235.15468 0 1160600 -235.15468 -235.15468 0.1733957 0.082443254 0.13262275 0.30512109 -235.15468 0 1160700 -235.15468 -235.15468 -0.0045125588 0.028696808 0.0071794652 -0.04941395 -235.15468 0 1160800 -235.15468 -235.15468 0.0028779519 0.043942492 0.010170647 -0.045479283 -235.15468 0 1160900 -235.15468 -235.15468 -0.00014958783 -0.00059658117 0.00013832888 9.4888099e-06 -235.15468 0 1161000 -235.15468 -235.15468 -2.5139005e-06 -2.379728e-06 -2.9622172e-06 -2.1997562e-06 -235.15468 0 1161100 -235.15468 -235.15468 -1.4631971e-08 2.3828228e-07 -4.9843675e-08 -2.3233452e-07 -235.15468 0 1161122 -235.15468 -235.15468 -1.1740096e-07 -4.5910188e-08 -2.2698629e-07 -7.9306413e-08 -235.15468 0 Loop time of 23.3044 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.148739286 -235.154675855 -235.154675855 Force two-norm initial, final = 1.10828 5.41268e-10 Force max component initial, final = 1.05558 4.95291e-10 Final line search alpha, max atom move = 1 4.95291e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.759 | 19.759 | 19.759 | 0.0 | 84.79 Neigh | 1.7272 | 1.7272 | 1.7272 | 0.0 | 7.41 Comm | 0.62874 | 0.62874 | 0.62874 | 0.0 | 2.70 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.019579 | 0.019579 | 0.019579 | 0.0 | 0.08 Other | | 1.169 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 247 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161122 -235.27324 -235.27324 -126.62429 105.25623 36.166149 -521.29525 -235.27324 0 1161200 -235.28016 -235.28016 2.7201993 6.6572698 -0.97141688 2.474745 -235.28016 0 1161300 -235.28033 -235.28033 0.36204978 0.25708274 0.70714484 0.12192176 -235.28033 0 1161400 -235.28033 -235.28033 0.2415348 -0.15179301 0.82004796 0.05634944 -235.28033 0 1161500 -235.28034 -235.28034 -0.53228139 -0.48442769 -1.025682 -0.086734466 -235.28034 0 1161600 -235.28034 -235.28034 -0.0082061904 -0.0051534767 0.0025392524 -0.022004347 -235.28034 0 1161700 -235.28034 -235.28034 -0.0024688324 -0.0083352584 0.0061081402 -0.0051793792 -235.28034 0 1161800 -235.28034 -235.28034 -4.9696029e-05 -0.00018952339 2.3517973e-05 1.6917332e-05 -235.28034 0 1161900 -235.28034 -235.28034 -1.7797663e-07 -6.1808574e-07 -7.0307733e-07 7.8723318e-07 -235.28034 0 1161928 -235.28034 -235.28034 -1.7307978e-08 5.154559e-08 -7.1982269e-08 -3.1487254e-08 -235.28034 0 Loop time of 16.512 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.273243792 -235.280335621 -235.280335621 Force two-norm initial, final = 1.19144 2.14614e-10 Force max component initial, final = 1.1374 1.57002e-10 Final line search alpha, max atom move = 1 1.57002e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.374 | 14.374 | 14.374 | 0.0 | 87.05 Neigh | 0.74694 | 0.74694 | 0.74694 | 0.0 | 4.52 Comm | 0.45484 | 0.45484 | 0.45484 | 0.0 | 2.75 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.01 Other | | 0.9339 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1161928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161928 -235.40627 -235.40627 -133.01892 95.510409 48.712156 -543.27932 -235.40627 0 1162000 -235.41407 -235.41407 37.605148 39.843633 14.465319 58.506492 -235.41407 0 1162100 -235.41417 -235.41417 7.3745792 12.888262 -4.1705083 13.405984 -235.41417 0 1162200 -235.41418 -235.41418 -0.25975202 0.6323829 -0.11966929 -1.2919697 -235.41418 0 1162300 -235.41418 -235.41418 0.07300851 1.6434516 -1.3437226 -0.080703463 -235.41418 0 1162400 -235.41418 -235.41418 -0.1667185 -0.058013815 -0.21154896 -0.23059273 -235.41418 0 1162500 -235.41418 -235.41418 0.17427068 -0.066307947 0.25912017 0.32999982 -235.41418 0 1162600 -235.41418 -235.41418 -0.056675498 -0.076765593 -0.026693691 -0.06656721 -235.41418 0 1162700 -235.41418 -235.41418 0.007221604 0.003936246 -0.021868145 0.039596711 -235.41418 0 1162800 -235.41418 -235.41418 0.0042880756 0.0036301251 0.007394534 0.0018395677 -235.41418 0 1162900 -235.41418 -235.41418 0.00024425152 0.00024204153 7.8978252e-05 0.00041173478 -235.41418 0 1163000 -235.41418 -235.41418 -2.4837218e-06 -4.1473075e-05 3.6789219e-05 -2.767309e-06 -235.41418 0 1163100 -235.41418 -235.41418 -1.0553696e-08 -3.5698998e-08 -4.0841588e-09 8.1220672e-09 -235.41418 0 1163120 -235.41418 -235.41418 -2.9932667e-08 -5.1631453e-08 -5.6556424e-09 -3.2510905e-08 -235.41418 0 Loop time of 24.524 on 1 procs for 1192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406269717 -235.414178455 -235.414178455 Force two-norm initial, final = 1.23808 1.35126e-10 Force max component initial, final = 1.18488 1.12538e-10 Final line search alpha, max atom move = 1 1.12538e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.207 | 21.207 | 21.207 | 0.0 | 86.48 Neigh | 1.3253 | 1.3253 | 1.3253 | 0.0 | 5.40 Comm | 0.62261 | 0.62261 | 0.62261 | 0.0 | 2.54 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.00 Modify | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 0.01 Other | | 1.365 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 188 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 : 1163120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163120 -235.54281 -235.54281 -133.7912 76.414906 64.92434 -542.71284 -235.54281 0 1163200 -235.55065 -235.55065 -5.8861853 -15.93132 -14.717005 12.989769 -235.55065 0 1163300 -235.55089 -235.55089 -4.6106559 -7.6987487 -1.499586 -4.633633 -235.55089 0 1163400 -235.55092 -235.55092 0.0050957067 -0.55023322 -0.8113776 1.3768979 -235.55092 0 1163500 -235.55092 -235.55092 -0.047531934 -0.68888105 0.20923718 0.33704806 -235.55092 0 1163600 -235.55092 -235.55092 0.18638697 -0.048989757 0.31538775 0.29276291 -235.55092 0 1163700 -235.55092 -235.55092 -0.033363807 -0.22389015 0.030718013 0.093080714 -235.55092 0 1163800 -235.55092 -235.55092 -0.049320703 -0.071161974 0.16633667 -0.2431368 -235.55092 0 1163900 -235.55092 -235.55092 0.01123326 0.045499782 -0.040516442 0.02871644 -235.55092 0 1164000 -235.55092 -235.55092 0.033281287 0.041261934 0.045105121 0.013476806 -235.55092 0 1164040 -235.55092 -235.55092 0.00074463677 0.00020004826 0.0025568889 -0.00052302686 -235.55092 0 Loop time of 19.27 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.542805357 -235.550923302 -235.550923302 Force two-norm initial, final = 1.23439 5.82403e-06 Force max component initial, final = 1.18316 5.57202e-06 Final line search alpha, max atom move = 1 5.57202e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.489 | 16.489 | 16.489 | 0.0 | 85.57 Neigh | 1.3123 | 1.3123 | 1.3123 | 0.0 | 6.81 Comm | 0.49253 | 0.49253 | 0.49253 | 0.0 | 2.56 Output | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.09 Modify | 0.018675 | 0.018675 | 0.018675 | 0.0 | 0.10 Other | | 0.9404 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 191 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164040 -235.67614 -235.67614 -129.25998 45.825122 83.971852 -517.57692 -235.67614 0 1164100 -235.68302 -235.68302 30.963391 28.70411 29.684329 34.501733 -235.68302 0 1164200 -235.68359 -235.68359 -5.0314258 2.214606 -6.3904655 -10.918418 -235.68359 0 1164300 -235.68371 -235.68371 -2.4966686 -4.7769383 -2.5137243 -0.19934328 -235.68371 0 1164400 -235.68371 -235.68371 0.25179047 0.83433663 0.74099666 -0.81996186 -235.68371 0 1164500 -235.68371 -235.68371 0.58574194 0.27896899 0.5881115 0.89014534 -235.68371 0 1164600 -235.68371 -235.68371 -0.21450739 -0.17579887 -0.022499261 -0.44522403 -235.68371 0 1164700 -235.68371 -235.68371 0.089410976 -0.071901561 0.2440345 0.096099991 -235.68371 0 1164800 -235.68371 -235.68371 -0.035065273 -0.052853491 0.020772858 -0.073115186 -235.68371 0 1164900 -235.68371 -235.68371 0.016348432 -0.015059049 0.015370384 0.048733962 -235.68371 0 1165000 -235.68371 -235.68371 0.0053357892 0.0039818949 0.018924705 -0.0068992327 -235.68371 0 1165100 -235.68371 -235.68371 -0.053728523 -0.10224411 -0.0087142046 -0.050227258 -235.68371 0 1165200 -235.68371 -235.68371 -1.4966703e-05 0.00046438161 -0.00027091031 -0.00023837141 -235.68371 0 1165300 -235.68371 -235.68371 -1.6526323e-05 9.1452864e-06 -4.5799432e-05 -1.2924824e-05 -235.68371 0 1165400 -235.68371 -235.68371 -1.9050036e-07 -1.7177748e-07 -2.1478241e-07 -1.8494119e-07 -235.68371 0 1165500 -235.68371 -235.68371 -1.8803969e-09 -2.4091676e-08 -1.8447146e-08 3.6897631e-08 -235.68371 0 1165600 -235.68371 -235.68371 2.8254594e-09 -3.0856571e-09 3.6871815e-09 7.8748537e-09 -235.68371 0 1165699 -235.68371 -235.68371 9.8474234e-10 1.1410727e-09 1.1334676e-09 6.7968674e-10 -235.68371 0 Loop time of 34.7794 on 1 procs for 1659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.676135958 -235.683714204 -235.683714204 Force two-norm initial, final = 1.17749 3.95433e-12 Force max component initial, final = 1.1279 2.48528e-12 Final line search alpha, max atom move = 1 2.48528e-12 Iterations, force evaluations = 1659 3318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.833 | 29.833 | 29.833 | 0.0 | 85.78 Neigh | 2.1858 | 2.1858 | 2.1858 | 0.0 | 6.28 Comm | 1.0197 | 1.0197 | 1.0197 | 0.0 | 2.93 Output | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.00 Modify | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.06 Other | | 1.719 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 307 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165699 -235.79824 -235.79824 -116.07272 6.4997077 107.43517 -462.15304 -235.79824 0 1165700 -235.79857 -235.79857 67.354139 69.120357 95.046008 37.896054 -235.79857 0 1165800 -235.80439 -235.80439 0.84759202 2.3762395 -2.2699592 2.4364957 -235.80439 0 1165900 -235.80446 -235.80446 -1.7701527 -3.1154409 -0.99502263 -1.1999945 -235.80446 0 1166000 -235.80446 -235.80446 0.99807903 1.2687751 0.94084464 0.78461732 -235.80446 0 1166100 -235.80446 -235.80446 0.036250561 0.026223386 0.04738747 0.035140826 -235.80446 0 1166200 -235.80446 -235.80446 0.026447355 0.025264952 0.027198309 0.026878804 -235.80446 0 1166300 -235.80446 -235.80446 0.00010455217 0.00012402683 -0.0019895167 0.0021791464 -235.80446 0 1166400 -235.80446 -235.80446 -9.4251721e-05 -8.7806898e-05 -8.8332374e-05 -0.00010661589 -235.80446 0 1166500 -235.80446 -235.80446 1.4471175e-08 5.6241689e-08 -1.0547589e-07 9.2647726e-08 -235.80446 0 1166600 -235.80446 -235.80446 4.6642441e-09 6.6926405e-09 3.9028374e-09 3.3972545e-09 -235.80446 0 1166616 -235.80446 -235.80446 -6.9824259e-10 -1.4630874e-09 -6.5966302e-10 2.8022649e-11 -235.80446 0 Loop time of 18.9203 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.798242103 -235.804461117 -235.804461117 Force two-norm initial, final = 1.06151 4.43535e-12 Force max component initial, final = 1.00675 3.18582e-12 Final line search alpha, max atom move = 1 3.18582e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 86.92 Neigh | 0.92585 | 0.92585 | 0.92585 | 0.0 | 4.89 Comm | 0.50755 | 0.50755 | 0.50755 | 0.0 | 2.68 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.01 Other | | 1.038 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 140 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 : 1166616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166616 -235.90058 -235.90058 -96.965299 -41.489016 131.61005 -381.01693 -235.90058 0 1166700 -235.90482 -235.90482 -14.877812 1.8930135 -22.475497 -24.050953 -235.90482 0 1166800 -235.9049 -235.9049 -0.60231441 0.18779494 -1.572888 -0.42185021 -235.9049 0 1166900 -235.9049 -235.9049 -0.07733598 -0.31463269 0.012623899 0.070000853 -235.9049 0 1167000 -235.9049 -235.9049 -0.0358798 0.039504307 -0.28461541 0.13747171 -235.9049 0 1167100 -235.9049 -235.9049 0.012670893 0.017446502 0.0074688628 0.013097314 -235.9049 0 1167200 -235.9049 -235.9049 1.9678691e-07 -5.0603409e-07 1.2098544e-06 -1.1345952e-07 -235.9049 0 1167300 -235.9049 -235.9049 7.1531059e-09 2.3125891e-08 -3.1552303e-08 2.988573e-08 -235.9049 0 1167400 -235.9049 -235.9049 5.1030714e-09 3.5367495e-09 1.9720296e-09 9.8004351e-09 -235.9049 0 1167409 -235.9049 -235.9049 1.1527236e-09 -3.2341816e-10 9.0482254e-09 -5.2666365e-09 -235.9049 0 Loop time of 16.3899 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.90058368 -235.904898653 -235.904898653 Force two-norm initial, final = 0.905138 2.30429e-11 Force max component initial, final = 0.829735 1.96956e-11 Final line search alpha, max atom move = 1 1.96956e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 88.30 Neigh | 0.7634 | 0.7634 | 0.7634 | 0.0 | 4.66 Comm | 0.29108 | 0.29108 | 0.29108 | 0.0 | 1.78 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.016001 | 0.016001 | 0.016001 | 0.0 | 0.10 Other | | 0.8468 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 107 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 : 1167409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167409 -235.97588 -235.97588 -70.728707 -92.241768 155.41087 -275.35523 -235.97588 0 1167500 -235.9782 -235.9782 -2.7925678 7.6730084 -1.8161332 -14.234579 -235.9782 0 1167600 -235.97823 -235.97823 -0.14302219 0.03368287 -0.017448132 -0.44530132 -235.97823 0 1167700 -235.97823 -235.97823 0.1190939 -0.34021774 0.077507934 0.61999151 -235.97823 0 1167800 -235.97823 -235.97823 0.016964154 -0.003888217 -0.13436235 0.18914303 -235.97823 0 1167900 -235.97823 -235.97823 0.097582216 0.14480723 0.022464249 0.12547517 -235.97823 0 1168000 -235.97823 -235.97823 -0.039026006 -0.030325034 -0.055331597 -0.031421386 -235.97823 0 1168100 -235.97823 -235.97823 0.0049757296 -0.036665791 0.11812307 -0.066530093 -235.97823 0 1168200 -235.97823 -235.97823 0.00089893525 0.023619355 -0.013099154 -0.0078233961 -235.97823 0 1168300 -235.97823 -235.97823 -0.00049346625 -0.00049682416 -0.00075702501 -0.00022654956 -235.97823 0 1168333 -235.97823 -235.97823 0.00028862233 0.00071095871 -7.7702017e-05 0.0002326103 -235.97823 0 Loop time of 18.8424 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.975876721 -235.978228094 -235.978228094 Force two-norm initial, final = 0.732202 1.90879e-06 Force max component initial, final = 0.599485 1.54775e-06 Final line search alpha, max atom move = 1 1.54775e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.766 | 16.766 | 16.766 | 0.0 | 88.98 Neigh | 0.65587 | 0.65587 | 0.65587 | 0.0 | 3.48 Comm | 0.43128 | 0.43128 | 0.43128 | 0.0 | 2.29 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.035388 | 0.035388 | 0.035388 | 0.0 | 0.19 Other | | 0.953 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168333 -236.01998 -236.01998 -41.441951 -139.91666 175.01512 -159.42432 -236.01998 0 1168400 -236.02084 -236.02084 4.1363722 2.6658368 3.8702231 5.8730567 -236.02084 0 1168500 -236.02087 -236.02087 2.5974747 1.4569057 4.7992007 1.5363176 -236.02087 0 1168600 -236.02087 -236.02087 -0.02323519 -0.011059374 0.075640976 -0.13428717 -236.02087 0 1168700 -236.02087 -236.02087 0.1262068 -0.038265879 0.022770209 0.39411608 -236.02087 0 1168800 -236.02087 -236.02087 0.049479316 0.014659395 0.036976531 0.096802022 -236.02087 0 1168900 -236.02087 -236.02087 0.03732196 0.049226802 0.056120839 0.00661824 -236.02087 0 1169000 -236.02087 -236.02087 0.026751903 0.031808707 -0.0043455267 0.052792528 -236.02087 0 1169100 -236.02087 -236.02087 -0.00086496014 -0.01176094 0.029496327 -0.020330268 -236.02087 0 1169200 -236.02087 -236.02087 6.7907601e-06 -8.7863693e-05 9.4858602e-05 1.3377372e-05 -236.02087 0 1169300 -236.02087 -236.02087 6.8239897e-08 -3.8581877e-06 5.636168e-06 -1.5732607e-06 -236.02087 0 1169400 -236.02087 -236.02087 -1.3296008e-08 -4.603533e-08 -8.6425479e-08 9.2572783e-08 -236.02087 0 1169429 -236.02087 -236.02087 -6.7330392e-09 -1.6051004e-08 -4.6865573e-09 5.3844348e-10 -236.02087 0 Loop time of 22.392 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.019976034 -236.020869618 -236.020869618 Force two-norm initial, final = 0.605006 7.68186e-11 Force max component initial, final = 0.380964 3.49433e-11 Final line search alpha, max atom move = 1 3.49433e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.785 | 19.785 | 19.785 | 0.0 | 88.36 Neigh | 0.94818 | 0.94818 | 0.94818 | 0.0 | 4.23 Comm | 0.64729 | 0.64729 | 0.64729 | 0.0 | 2.89 Output | 0.016862 | 0.016862 | 0.016862 | 0.0 | 0.08 Modify | 0.01932 | 0.01932 | 0.01932 | 0.0 | 0.09 Other | | 0.9751 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 141 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 : 1169429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169429 -236.03327 -236.03327 -11.748057 -176.9867 187.67056 -45.928035 -236.03327 0 1169500 -236.03349 -236.03349 0.30451571 -2.0351877 0.062635776 2.886099 -236.03349 0 1169600 -236.03349 -236.03349 -0.83311926 -0.69012524 0.098059091 -1.9072916 -236.03349 0 1169700 -236.03349 -236.03349 0.35863365 -0.17971006 0.2889336 0.96667742 -236.03349 0 1169800 -236.03349 -236.03349 0.41147175 0.56984064 0.22880924 0.43576537 -236.03349 0 1169900 -236.03349 -236.03349 0.045504862 0.29318707 -0.033002687 -0.1236698 -236.03349 0 1170000 -236.03349 -236.03349 -0.00054420287 0.0056577255 0.071325724 -0.078616058 -236.03349 0 1170100 -236.03349 -236.03349 0.038105874 -0.056651805 -0.028378868 0.19934829 -236.03349 0 1170200 -236.03349 -236.03349 0.091407208 0.10629183 0.10029345 0.067636349 -236.03349 0 1170300 -236.03349 -236.03349 -0.037624128 -0.03135669 -0.032346505 -0.049169189 -236.03349 0 1170396 -236.03349 -236.03349 0.0076297305 -0.028963053 -3.9136121e-05 0.051891381 -236.03349 0 Loop time of 19.2093 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.033270986 -236.033492751 -236.033492751 Force two-norm initial, final = 0.571092 0.000129701 Force max component initial, final = 0.40847 0.000112946 Final line search alpha, max atom move = 1 0.000112946 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.55 | 17.55 | 17.55 | 0.0 | 91.36 Neigh | 0.32839 | 0.32839 | 0.32839 | 0.0 | 1.71 Comm | 0.39151 | 0.39151 | 0.39151 | 0.0 | 2.04 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.019144 | 0.019144 | 0.019144 | 0.0 | 0.10 Other | | 0.9195 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170396 -236.02045 -236.02045 13.618518 -200.67305 190.66092 50.867685 -236.02045 0 1170400 -236.02064 -236.02064 14.962826 -52.259746 21.122025 76.026199 -236.02064 0 1170500 -236.0207 -236.0207 -0.44248656 -0.62373693 0.070932876 -0.77465561 -236.0207 0 1170600 -236.0207 -236.0207 -0.63425178 -0.67526147 -0.89491424 -0.33257963 -236.0207 0 1170700 -236.0207 -236.0207 0.10163111 0.09123572 0.20714805 0.0065095537 -236.0207 0 1170800 -236.0207 -236.0207 0.027506613 0.046782111 0.024444268 0.01129346 -236.0207 0 1170900 -236.0207 -236.0207 5.0499808e-05 0.00011594469 2.8661861e-05 6.8928762e-06 -236.0207 0 1171000 -236.0207 -236.0207 -1.6335854e-06 6.4916635e-06 -4.5702032e-06 -6.8222166e-06 -236.0207 0 1171100 -236.0207 -236.0207 1.0166827e-08 -9.1917589e-08 1.0445914e-07 1.7958927e-08 -236.0207 0 1171200 -236.0207 -236.0207 -1.1825505e-08 -8.6447377e-09 -1.8388733e-08 -8.4430441e-09 -236.0207 0 1171242 -236.0207 -236.0207 9.0773085e-10 1.1493889e-09 7.1992489e-10 8.538788e-10 -236.0207 0 Loop time of 16.7803 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.02045235 -236.020697595 -236.020697595 Force two-norm initial, final = 0.613272 6.49447e-12 Force max component initial, final = 0.436759 2.50264e-12 Final line search alpha, max atom move = 1 2.50264e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.183 | 15.183 | 15.183 | 0.0 | 90.48 Neigh | 0.30572 | 0.30572 | 0.30572 | 0.0 | 1.82 Comm | 0.37841 | 0.37841 | 0.37841 | 0.0 | 2.26 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.018881 | 0.018881 | 0.018881 | 0.0 | 0.11 Other | | 0.8937 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1171242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171242 -235.98903 -235.98903 31.095072 -209.17011 183.50487 118.95046 -235.98903 0 1171300 -235.98958 -235.98958 1.1760142 0.65543057 2.9722511 -0.099639206 -235.98958 0 1171400 -235.98959 -235.98959 -0.40673653 -0.028004491 -1.5751823 0.38297723 -235.98959 0 1171500 -235.98959 -235.98959 0.028580614 0.14114251 0.11453314 -0.16993381 -235.98959 0 1171600 -235.98959 -235.98959 0.28120857 0.19719976 0.014687421 0.63173853 -235.98959 0 1171700 -235.98959 -235.98959 0.024318505 0.035758174 0.026008396 0.011188944 -235.98959 0 1171800 -235.98959 -235.98959 -0.0039995366 -0.031506002 -0.040301383 0.059808775 -235.98959 0 1171900 -235.98959 -235.98959 0.0017664742 0.0019257444 0.00552795 -0.0021542716 -235.98959 0 1172000 -235.98959 -235.98959 -0.003011128 -0.0047603716 -0.0011133124 -0.0031597 -235.98959 0 1172100 -235.98959 -235.98959 -3.9386735e-08 -9.2429542e-08 5.1638509e-09 -3.0894514e-08 -235.98959 0 1172183 -235.98959 -235.98959 -3.6744438e-09 -2.2840986e-09 -1.4914015e-09 -7.2478312e-09 -235.98959 0 Loop time of 18.7306 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.989032278 -235.989593893 -235.989593893 Force two-norm initial, final = 0.661888 1.96905e-11 Force max component initial, final = 0.455272 1.57743e-11 Final line search alpha, max atom move = 1 1.57743e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.864 | 16.864 | 16.864 | 0.0 | 90.03 Neigh | 0.42837 | 0.42837 | 0.42837 | 0.0 | 2.29 Comm | 0.41592 | 0.41592 | 0.41592 | 0.0 | 2.22 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0028057 | 0.0028057 | 0.0028057 | 0.0 | 0.01 Other | | 1.019 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172183 -235.94725 -235.94725 43.112675 -200.84896 168.00992 162.17706 -235.94725 0 1172200 -235.94798 -235.94798 17.715983 19.925612 12.315336 20.907 -235.94798 0 1172300 -235.9481 -235.9481 -0.83987282 2.1899469 -2.7266071 -1.9829583 -235.9481 0 1172400 -235.9481 -235.9481 -0.19413378 -0.63869055 -0.30944408 0.3657333 -235.9481 0 1172500 -235.94811 -235.94811 -0.13336867 -0.32562329 -0.51036599 0.43588327 -235.94811 0 1172600 -235.94811 -235.94811 0.001984003 -0.0050309642 0.006232213 0.00475076 -235.94811 0 1172700 -235.94811 -235.94811 0.00016618817 0.00066594683 0.00020942707 -0.0003768094 -235.94811 0 1172712 -235.94811 -235.94811 0.00036464081 -0.0033897743 0.00043865918 0.0040450375 -235.94811 0 Loop time of 11.2252 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.947249166 -235.94810522 -235.94810522 Force two-norm initial, final = 0.676025 1.15835e-05 Force max component initial, final = 0.437192 8.80419e-06 Final line search alpha, max atom move = 1 8.80419e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5926 | 9.5926 | 9.5926 | 0.0 | 85.46 Neigh | 0.90516 | 0.90516 | 0.90516 | 0.0 | 8.06 Comm | 0.26816 | 0.26816 | 0.26816 | 0.0 | 2.39 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.01 Other | | 0.4574 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 124 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 : 1172712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172712 -235.90272 -235.90272 45.91106 -180.69309 145.17357 173.2527 -235.90272 0 1172800 -235.90363 -235.90363 0.98594185 -3.0423281 1.7997437 4.20041 -235.90363 0 1172900 -235.90364 -235.90364 -0.009033323 0.80041393 -0.57881364 -0.24870025 -235.90364 0 1173000 -235.90364 -235.90364 0.33252478 0.049084761 0.75611924 0.19237035 -235.90364 0 1173100 -235.90364 -235.90364 -0.20092642 -0.16280396 -0.24151088 -0.19846441 -235.90364 0 1173200 -235.90364 -235.90364 -0.21608206 -0.11397816 -0.18964431 -0.34462372 -235.90364 0 1173300 -235.90364 -235.90364 -0.054413208 -0.062671894 -0.041527372 -0.059040358 -235.90364 0 1173400 -235.90364 -235.90364 -0.024208121 -0.014296653 -0.045845473 -0.012482237 -235.90364 0 1173500 -235.90364 -235.90364 0.0019851524 8.4935799e-05 -0.0017442907 0.007614812 -235.90364 0 1173600 -235.90364 -235.90364 1.2995301e-07 -0.0001797933 2.2606057e-05 0.0001575771 -235.90364 0 1173700 -235.90364 -235.90364 -1.1428338e-06 -2.812723e-06 8.6345847e-07 -1.479237e-06 -235.90364 0 1173751 -235.90364 -235.90364 -1.2235068e-09 -2.1210907e-08 -1.1478051e-08 2.9018437e-08 -235.90364 0 Loop time of 20.8793 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.9027179 -235.903642875 -235.903642875 Force two-norm initial, final = 0.636756 8.27403e-11 Force max component initial, final = 0.393358 6.31661e-11 Final line search alpha, max atom move = 1 6.31661e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.632 | 18.632 | 18.632 | 0.0 | 89.24 Neigh | 0.57968 | 0.57968 | 0.57968 | 0.0 | 2.78 Comm | 0.40751 | 0.40751 | 0.40751 | 0.0 | 1.95 Output | 0.016811 | 0.016811 | 0.016811 | 0.0 | 0.08 Modify | 0.019445 | 0.019445 | 0.019445 | 0.0 | 0.09 Other | | 1.224 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1173751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173751 -235.86162 -235.86162 42.888218 -149.88457 117.5027 161.04652 -235.86162 0 1173800 -235.86236 -235.86236 -0.82327439 -0.5158793 -0.83324612 -1.1206977 -235.86236 0 1173900 -235.86239 -235.86239 -0.41423468 -1.391087 -0.64333772 0.79172075 -235.86239 0 1174000 -235.86239 -235.86239 0.50578557 0.37665535 0.6226153 0.51808605 -235.86239 0 1174100 -235.86239 -235.86239 0.29345346 0.075739227 0.20173148 0.60288967 -235.86239 0 1174200 -235.86239 -235.86239 0.1238162 0.18694293 0.1186988 0.065806866 -235.86239 0 1174300 -235.86239 -235.86239 0.015048939 0.023540527 0.063993637 -0.042387346 -235.86239 0 1174400 -235.86239 -235.86239 -0.025546066 -0.024049322 -0.0024683097 -0.050120567 -235.86239 0 1174500 -235.86239 -235.86239 -0.00032733666 0.00090881458 0.002295741 -0.0041865655 -235.86239 0 1174600 -235.86239 -235.86239 0.0028614928 0.0028619138 0.0014464364 0.0042761282 -235.86239 0 1174700 -235.86239 -235.86239 6.773592e-07 -9.2083698e-05 -2.3589663e-05 0.00011770544 -235.86239 0 1174800 -235.86239 -235.86239 -4.3140635e-08 -2.3412738e-07 8.7855875e-08 1.6849599e-08 -235.86239 0 1174900 -235.86239 -235.86239 -5.9849558e-09 -6.347503e-09 -6.0656926e-09 -5.5416718e-09 -235.86239 0 1174909 -235.86239 -235.86239 -5.6222784e-09 4.3003196e-09 -1.0709056e-08 -1.0458099e-08 -235.86239 0 Loop time of 22.7838 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.861616064 -235.862391678 -235.862391678 Force two-norm initial, final = 0.549802 3.64285e-11 Force max component initial, final = 0.350627 2.33143e-11 Final line search alpha, max atom move = 1 2.33143e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 90.59 Neigh | 0.36884 | 0.36884 | 0.36884 | 0.0 | 1.62 Comm | 0.52542 | 0.52542 | 0.52542 | 0.0 | 2.31 Output | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.00 Modify | 0.0032566 | 0.0032566 | 0.0032566 | 0.0 | 0.01 Other | | 1.245 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1174909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174909 -235.8285 -235.8285 34.148619 -114.97695 87.080595 130.34221 -235.8285 0 1175000 -235.829 -235.829 3.4619259 -5.4182607 7.3555059 8.4485325 -235.829 0 1175100 -235.829 -235.829 -0.0007022159 0.69861177 -2.4677421 1.7670237 -235.829 0 1175200 -235.82901 -235.82901 0.23250168 -0.10551096 0.3212878 0.4817282 -235.82901 0 1175300 -235.82901 -235.82901 0.42408624 0.26181728 0.48916281 0.52127864 -235.82901 0 1175400 -235.82901 -235.82901 0.0029441636 -0.021326801 0.045868922 -0.01570963 -235.82901 0 1175500 -235.82901 -235.82901 -0.046562244 -0.028902143 -0.058729437 -0.052055152 -235.82901 0 1175600 -235.82901 -235.82901 0.0060503541 0.063544297 -0.040957698 -0.0044355364 -235.82901 0 1175700 -235.82901 -235.82901 -0.085642159 -0.063934344 -0.072728668 -0.12026347 -235.82901 0 1175800 -235.82901 -235.82901 0.0099048911 -0.076860298 0.039327915 0.067247056 -235.82901 0 1175900 -235.82901 -235.82901 0.010172223 0.0078617825 0.041190455 -0.018535569 -235.82901 0 1175961 -235.82901 -235.82901 -0.0053926067 -0.0025886229 -0.014943793 0.0013545959 -235.82901 0 Loop time of 21.4994 on 1 procs for 1052 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 = -235.828502624 -235.829005587 -235.829005587 Force two-norm initial, final = 0.428992 3.78819e-05 Force max component initial, final = 0.283808 3.25378e-05 Final line search alpha, max atom move = 1 3.25378e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.995 | 18.995 | 18.995 | 0.0 | 88.35 Neigh | 0.71105 | 0.71105 | 0.71105 | 0.0 | 3.31 Comm | 0.71581 | 0.71581 | 0.71581 | 0.0 | 3.33 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0028658 | 0.0028658 | 0.0028658 | 0.0 | 0.01 Other | | 1.074 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1175961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175961 -235.80639 -235.80639 23.017713 -73.627279 55.335482 87.344935 -235.80639 0 1176000 -235.80661 -235.80661 -0.98301686 -2.3717753 -4.1848692 3.6075939 -235.80661 0 1176100 -235.80662 -235.80662 0.092455785 -0.13763648 0.10194854 0.31305529 -235.80662 0 1176200 -235.80662 -235.80662 -0.0184444 -1.0903192 0.76324581 0.27174021 -235.80662 0 1176300 -235.80662 -235.80662 0.12537424 0.24683439 0.11274425 0.016544059 -235.80662 0 1176400 -235.80662 -235.80662 -0.0090639129 0.012707026 -0.0092820609 -0.030616704 -235.80662 0 1176500 -235.80662 -235.80662 -0.00070015531 -0.0013674222 0.0002992616 -0.0010323054 -235.80662 0 1176600 -235.80662 -235.80662 -8.8434635e-05 -0.00035741013 -0.00026083618 0.0003529424 -235.80662 0 1176700 -235.80662 -235.80662 -0.00014952022 -0.00016603098 -0.00013230905 -0.00015022063 -235.80662 0 1176800 -235.80662 -235.80662 2.291724e-08 3.5995573e-08 1.9922355e-08 1.2833792e-08 -235.80662 0 1176853 -235.80662 -235.80662 -1.5526521e-11 -1.2894772e-09 -4.3529264e-09 5.595824e-09 -235.80662 0 Loop time of 18.1854 on 1 procs for 892 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 = -235.806392363 -235.806619777 -235.806619777 Force two-norm initial, final = 0.280377 1.64945e-11 Force max component initial, final = 0.190201 1.21849e-11 Final line search alpha, max atom move = 1 1.21849e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.366 | 16.366 | 16.366 | 0.0 | 89.99 Neigh | 0.30834 | 0.30834 | 0.30834 | 0.0 | 1.70 Comm | 0.38662 | 0.38662 | 0.38662 | 0.0 | 2.13 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0035186 | 0.0035186 | 0.0035186 | 0.0 | 0.02 Other | | 1.121 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1176853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176853 -235.79708 -235.79708 9.3961144 -30.80722 22.728705 36.266859 -235.79708 0 1176900 -235.79713 -235.79713 0.27127097 2.1404351 1.3144575 -2.6410797 -235.79713 0 1177000 -235.79713 -235.79713 0.33055535 0.26148758 0.47801032 0.25216814 -235.79713 0 1177100 -235.79713 -235.79713 -0.35942773 0.012588658 -0.48129989 -0.60957196 -235.79713 0 1177200 -235.79713 -235.79713 -0.0029753033 -0.023035469 -0.18379897 0.19790853 -235.79713 0 1177300 -235.79713 -235.79713 -0.0098051396 0.0048761563 -0.017564257 -0.016727318 -235.79713 0 1177400 -235.79713 -235.79713 -2.9955946e-05 -7.8185557e-05 -1.6588826e-05 4.9065459e-06 -235.79713 0 1177500 -235.79713 -235.79713 -2.2408613e-07 -5.7033708e-07 -4.9872952e-07 3.9680821e-07 -235.79713 0 1177600 -235.79713 -235.79713 -3.8525282e-08 -7.3333143e-09 -1.7490038e-08 -9.0752494e-08 -235.79713 0 1177680 -235.79713 -235.79713 -1.6667411e-09 -1.5494653e-09 -6.4581151e-10 -2.8049465e-09 -235.79713 0 Loop time of 16.51 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 = -235.797084911 -235.797130501 -235.797130501 Force two-norm initial, final = 0.116775 1.19694e-11 Force max component initial, final = 0.0789788 6.10827e-12 Final line search alpha, max atom move = 1 6.10827e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.08 | 15.08 | 15.08 | 0.0 | 91.34 Neigh | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.65 Comm | 0.35029 | 0.35029 | 0.35029 | 0.0 | 2.12 Output | 0.016624 | 0.016624 | 0.016624 | 0.0 | 0.10 Modify | 0.018548 | 0.018548 | 0.018548 | 0.0 | 0.11 Other | | 0.9383 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1177680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177680 -235.80127 -235.80127 -4.2912638 13.08326 -9.819551 -16.137501 -235.80127 0 1177700 -235.80128 -235.80128 0.5080676 -2.1425913 1.7086588 1.9581353 -235.80128 0 1177800 -235.80128 -235.80128 0.20934477 -0.23785153 0.63595801 0.22992783 -235.80128 0 1177900 -235.80128 -235.80128 -0.27200783 -0.26425084 -0.49707484 -0.054697823 -235.80128 0 1178000 -235.80128 -235.80128 -0.0047010147 -0.017000555 0.0036968523 -0.00079934194 -235.80128 0 1178100 -235.80128 -235.80128 -0.00043758629 2.4555763e-05 -0.00095579093 -0.00038152371 -235.80128 0 1178199 -235.80128 -235.80128 -2.014369e-06 -1.7962533e-06 -2.2770726e-06 -1.969781e-06 -235.80128 0 Loop time of 10.3426 on 1 procs for 519 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 = -235.801268094 -235.801281853 -235.801281853 Force two-norm initial, final = 0.051351 8.00436e-09 Force max component initial, final = 0.0351437 4.95893e-09 Final line search alpha, max atom move = 1 4.95893e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5413 | 9.5413 | 9.5413 | 0.0 | 92.25 Neigh | 0.064927 | 0.064927 | 0.064927 | 0.0 | 0.63 Comm | 0.27495 | 0.27495 | 0.27495 | 0.0 | 2.66 Output | 0.016487 | 0.016487 | 0.016487 | 0.0 | 0.16 Modify | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.18 Other | | 0.4267 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178199 -235.81861 -235.81861 -18.202851 55.38669 -42.027272 -67.967969 -235.81861 0 1178200 -235.81863 -235.81863 14.884689 23.59767 2.9552946 18.101101 -235.81863 0 1178300 -235.81875 -235.81875 0.009191737 2.4971174 -1.4877348 -0.98180738 -235.81875 0 1178400 -235.81875 -235.81875 -0.081478786 -0.34810116 -0.20069324 0.30435804 -235.81875 0 1178500 -235.81875 -235.81875 0.18973565 0.23489418 0.44763227 -0.1133195 -235.81875 0 1178600 -235.81875 -235.81875 0.00056816337 0.002624052 -0.0027465279 0.001826966 -235.81875 0 1178700 -235.81875 -235.81875 -0.00075559533 -0.0010464534 -0.00057435612 -0.00064597644 -235.81875 0 1178800 -235.81875 -235.81875 -0.0011643901 -0.0016098123 -0.0012197343 -0.00066362372 -235.81875 0 1178900 -235.81875 -235.81875 -0.00012218661 -3.7769623e-05 -0.00019751654 -0.00013127366 -235.81875 0 1179000 -235.81875 -235.81875 -2.1098481e-09 -4.6320035e-08 6.3217521e-08 -2.322703e-08 -235.81875 0 1179100 -235.81875 -235.81875 1.5662655e-09 1.9822613e-09 2.3186626e-09 3.9787263e-10 -235.81875 0 1179109 -235.81875 -235.81875 5.391986e-10 1.2689489e-09 -6.9311722e-10 1.0417642e-09 -235.81875 0 Loop time of 18.3876 on 1 procs for 910 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 = -235.818612473 -235.818751636 -235.818751636 Force two-norm initial, final = 0.214821 4.73297e-12 Force max component initial, final = 0.148017 2.76309e-12 Final line search alpha, max atom move = 1 2.76309e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 89.79 Neigh | 0.28759 | 0.28759 | 0.28759 | 0.0 | 1.56 Comm | 0.59542 | 0.59542 | 0.59542 | 0.0 | 3.24 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.018839 | 0.018839 | 0.018839 | 0.0 | 0.10 Other | | 0.9755 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1179109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179109 -235.84775 -235.84775 -29.757544 96.095154 -72.399836 -112.96795 -235.84775 0 1179200 -235.84812 -235.84812 2.618396 -2.0696757 10.317929 -0.39306559 -235.84812 0 1179300 -235.84813 -235.84813 -0.30469068 -0.19282353 -0.60286787 -0.11838063 -235.84813 0 1179400 -235.84813 -235.84813 0.41891365 0.091865271 0.165244 0.99963169 -235.84813 0 1179500 -235.84813 -235.84813 -0.01772608 -0.18126425 -0.015025402 0.14311141 -235.84813 0 1179600 -235.84813 -235.84813 -2.4252998e-05 1.2779262e-05 0.0014154547 -0.0015009929 -235.84813 0 1179700 -235.84813 -235.84813 -2.5300198e-05 5.6306819e-05 -5.8864337e-05 -7.3343076e-05 -235.84813 0 1179800 -235.84813 -235.84813 -1.2503688e-06 1.5628845e-05 -4.5150794e-05 2.5770842e-05 -235.84813 0 1179900 -235.84813 -235.84813 -1.7094335e-09 -2.7463028e-09 1.3661654e-09 -3.7481633e-09 -235.84813 0 1180000 -235.84813 -235.84813 -1.3391103e-09 -1.5176722e-09 -1.019861e-09 -1.4797978e-09 -235.84813 0 1180012 -235.84813 -235.84813 -1.4188188e-09 -2.9528188e-09 -7.7164263e-11 -1.2264734e-09 -235.84813 0 Loop time of 18.6527 on 1 procs for 903 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 = -235.847746708 -235.848129058 -235.848129058 Force two-norm initial, final = 0.364323 8.36798e-12 Force max component initial, final = 0.246003 6.42877e-12 Final line search alpha, max atom move = 1 6.42877e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 89.08 Neigh | 0.56018 | 0.56018 | 0.56018 | 0.0 | 3.00 Comm | 0.53522 | 0.53522 | 0.53522 | 0.0 | 2.87 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.0027061 | 0.0027061 | 0.0027061 | 0.0 | 0.01 Other | | 0.9382 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1180012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180012 -235.88611 -235.88611 -39.16325 132.05687 -102.14174 -147.40488 -235.88611 0 1180100 -235.88676 -235.88676 2.6393058 0.28585631 4.6349025 2.9971585 -235.88676 0 1180200 -235.88677 -235.88677 -0.071070639 0.38362736 0.19112463 -0.78796391 -235.88677 0 1180300 -235.88677 -235.88677 -0.11373729 -0.24144749 -0.4872534 0.38748903 -235.88677 0 1180400 -235.88677 -235.88677 -0.065330834 -0.11798172 -0.092359643 0.014348858 -235.88677 0 1180500 -235.88677 -235.88677 -0.0018246324 -0.030393045 0.00030390126 0.024615247 -235.88677 0 1180600 -235.88677 -235.88677 0.030746434 0.036004637 0.0060567769 0.050177889 -235.88677 0 1180692 -235.88677 -235.88677 -0.0045742645 -0.0044005884 -0.0052596706 -0.0040625347 -235.88677 0 Loop time of 14.0033 on 1 procs for 680 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 = -235.886111171 -235.886772976 -235.886772976 Force two-norm initial, final = 0.491174 2.12767e-05 Force max component initial, final = 0.32097 1.14533e-05 Final line search alpha, max atom move = 1 1.14533e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 88.05 Neigh | 0.55133 | 0.55133 | 0.55133 | 0.0 | 3.94 Comm | 0.36159 | 0.36159 | 0.36159 | 0.0 | 2.58 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.01 Other | | 0.7585 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180692 -235.9298 -235.9298 -43.512066 163.87584 -129.18925 -165.22278 -235.9298 0 1180700 -235.9304 -235.9304 -4.8239837 -9.4776641 -8.0830825 3.0887953 -235.9304 0 1180800 -235.93066 -235.93066 -1.3853581 -2.7332366 2.6076919 -4.0305295 -235.93066 0 1180900 -235.93067 -235.93067 -0.25549374 -1.1699833 -0.06553195 0.46903404 -235.93067 0 1181000 -235.93067 -235.93067 -0.029511699 -0.11493382 0.13469946 -0.10830073 -235.93067 0 1181100 -235.93067 -235.93067 0.0070013294 0.0078069193 0.0077065636 0.0054905054 -235.93067 0 1181200 -235.93067 -235.93067 0.0016714709 -0.0012399019 -0.0016801224 0.0079344369 -235.93067 0 1181300 -235.93067 -235.93067 1.6127571e-06 -1.3175343e-05 2.152655e-05 -3.5129357e-06 -235.93067 0 1181400 -235.93067 -235.93067 -5.5297086e-07 -2.0587618e-06 9.3337598e-06 -8.9339105e-06 -235.93067 0 1181500 -235.93067 -235.93067 1.8256891e-09 5.7994903e-09 3.1910977e-09 -3.5135208e-09 -235.93067 0 1181520 -235.93067 -235.93067 4.434456e-09 7.8686815e-09 5.0817367e-09 3.5294999e-10 -235.93067 0 Loop time of 16.9843 on 1 procs for 828 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 = -235.929804724 -235.930668238 -235.930668238 Force two-norm initial, final = 0.586166 3.84875e-11 Force max component initial, final = 0.359733 1.71257e-11 Final line search alpha, max atom move = 1 1.71257e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.98 | 14.98 | 14.98 | 0.0 | 88.20 Neigh | 0.47338 | 0.47338 | 0.47338 | 0.0 | 2.79 Comm | 0.4534 | 0.4534 | 0.4534 | 0.0 | 2.67 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 0.01 Other | | 1.075 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1181520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181520 -235.97337 -235.97337 -43.011244 187.77213 -153.50059 -163.30527 -235.97337 0 1181600 -235.97422 -235.97422 0.0229301 2.9681907 -1.7132212 -1.1861792 -235.97422 0 1181700 -235.97426 -235.97426 0.081687057 -0.43860876 0.23494296 0.44872697 -235.97426 0 1181800 -235.97426 -235.97426 -0.23991825 0.12182124 -0.25737223 -0.58420375 -235.97426 0 1181900 -235.97426 -235.97426 0.16847435 0.21621121 -0.041152111 0.33036394 -235.97426 0 1182000 -235.97426 -235.97426 0.056063622 0.090427004 0.17119829 -0.093434423 -235.97426 0 1182100 -235.97426 -235.97426 -8.4091578e-05 -0.0032891348 -0.0052257222 0.0082625823 -235.97426 0 1182157 -235.97426 -235.97426 -0.00013515842 -0.0016104434 -0.0022084111 0.0034133793 -235.97426 0 Loop time of 13.466 on 1 procs for 637 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 = -235.973372056 -235.974258578 -235.974258578 Force two-norm initial, final = 0.642504 9.77548e-06 Force max component initial, final = 0.408785 7.43165e-06 Final line search alpha, max atom move = 1 7.43165e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 87.44 Neigh | 0.62704 | 0.62704 | 0.62704 | 0.0 | 4.66 Comm | 0.26573 | 0.26573 | 0.26573 | 0.0 | 1.97 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.01 Other | | 0.7965 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1182157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182157 -236.0099 -236.0099 -36.257878 201.17059 -173.03269 -136.91154 -236.0099 0 1182200 -236.01055 -236.01055 15.945394 20.982055 17.382408 9.4717185 -236.01055 0 1182300 -236.01059 -236.01059 -1.1609444 -1.8884586 0.60343572 -2.1978103 -236.01059 0 1182400 -236.01059 -236.01059 0.10800975 -0.38014212 0.39052565 0.31364573 -236.01059 0 1182500 -236.01059 -236.01059 0.17276196 0.1452164 -0.17819891 0.5512684 -236.01059 0 1182600 -236.01059 -236.01059 0.0062593708 0.0057849992 0.0097134576 0.0032796556 -236.01059 0 1182700 -236.01059 -236.01059 3.5021554e-06 0.00020510765 -6.6013894e-05 -0.00012858729 -236.01059 0 1182800 -236.01059 -236.01059 1.1317521e-07 3.0829177e-07 8.300347e-08 -5.1769597e-08 -236.01059 0 1182806 -236.01059 -236.01059 6.3031886e-09 -5.1704337e-07 -1.0780123e-07 6.4375417e-07 -236.01059 0 Loop time of 13.4294 on 1 procs for 649 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 = -236.009902192 -236.010586219 -236.010586219 Force two-norm initial, final = 0.65408 1.9659e-09 Force max component initial, final = 0.437908 1.40143e-09 Final line search alpha, max atom move = 1 1.40143e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.955 | 11.955 | 11.955 | 0.0 | 89.02 Neigh | 0.46125 | 0.46125 | 0.46125 | 0.0 | 3.43 Comm | 0.23984 | 0.23984 | 0.23984 | 0.0 | 1.79 Output | 0.016648 | 0.016648 | 0.016648 | 0.0 | 0.12 Modify | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 0.01 Other | | 0.7544 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1182806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182806 -236.03143 -236.03143 -20.237195 202.83323 -185.61875 -77.926063 -236.03143 0 1182900 -236.03177 -236.03177 0.20708125 0.82765975 0.67595841 -0.88237441 -236.03177 0 1183000 -236.03177 -236.03177 0.61090057 0.38074429 0.85142659 0.60053084 -236.03177 0 1183100 -236.03177 -236.03177 -0.22237179 0.3388805 -0.62555797 -0.38043791 -236.03177 0 1183200 -236.03177 -236.03177 0.00010739706 0.0090844705 -0.0054227497 -0.0033395296 -236.03177 0 1183300 -236.03177 -236.03177 -8.2014e-05 -0.0029489495 0.0032986797 -0.0005957722 -236.03177 0 1183400 -236.03177 -236.03177 -2.033035e-06 0.00013756385 -3.5806755e-05 -0.0001078562 -236.03177 0 1183500 -236.03177 -236.03177 -3.0129764e-07 -2.1720156e-07 -2.5363981e-07 -4.3305156e-07 -236.03177 0 1183600 -236.03177 -236.03177 1.8785538e-08 6.1623579e-09 1.9615421e-08 3.0578835e-08 -236.03177 0 1183665 -236.03177 -236.03177 -1.6405698e-09 -3.5438127e-10 -1.776423e-09 -2.7909051e-09 -236.03177 0 Loop time of 17.3385 on 1 procs for 859 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 = -236.031428116 -236.031773567 -236.031773567 Force two-norm initial, final = 0.623581 7.69203e-12 Force max component initial, final = 0.441489 6.07499e-12 Final line search alpha, max atom move = 1 6.07499e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 91.19 Neigh | 0.30082 | 0.30082 | 0.30082 | 0.0 | 1.73 Comm | 0.31844 | 0.31844 | 0.31844 | 0.0 | 1.84 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.11 Other | | 0.8892 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1183665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183665 -236.02997 -236.02997 1.429921 188.97151 -190.23607 5.5543204 -236.02997 0 1183700 -236.03014 -236.03014 -1.1043672 -1.5372862 -0.84888363 -0.92693166 -236.03014 0 1183800 -236.03014 -236.03014 -0.0026805571 -0.075486402 0.45779582 -0.39035109 -236.03014 0 1183900 -236.03014 -236.03014 0.081177598 0.17913672 -0.1423136 0.20670967 -236.03014 0 1184000 -236.03014 -236.03014 0.039447722 0.22471877 -0.023774736 -0.08260087 -236.03014 0 1184100 -236.03014 -236.03014 0.008844973 0.11198593 -0.024899664 -0.060551348 -236.03014 0 1184200 -236.03014 -236.03014 -0.0032720061 -0.045759189 0.13090017 -0.094956997 -236.03014 0 1184300 -236.03014 -236.03014 -0.031196 -0.0047826401 -0.012895973 -0.075909388 -236.03014 0 1184400 -236.03014 -236.03014 -0.010393192 -0.013712014 -0.020290216 0.0028226551 -236.03014 0 1184500 -236.03014 -236.03014 0.0058955358 -0.00022269425 0.015012833 0.0028964687 -236.03014 0 1184600 -236.03014 -236.03014 0.006010817 0.011702042 0.0029760028 0.0033544061 -236.03014 0 1184700 -236.03014 -236.03014 0.0015655345 0.0024787205 0.00054462409 0.0016732588 -236.03014 0 1184800 -236.03014 -236.03014 6.0209491e-07 -1.1610071e-07 1.3095757e-06 6.128098e-07 -236.03014 0 1184900 -236.03014 -236.03014 2.9582865e-10 2.6919999e-10 1.6914482e-08 -1.6296196e-08 -236.03014 0 1184918 -236.03014 -236.03014 9.5772679e-10 5.2317075e-09 2.4427737e-10 -2.6028045e-09 -236.03014 0 Loop time of 24.5981 on 1 procs for 1253 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.029973989 -236.030144425 -236.030144425 Force two-norm initial, final = 0.583948 2.09559e-11 Force max component initial, final = 0.414049 1.13828e-11 Final line search alpha, max atom move = 1 1.13828e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.415 | 22.415 | 22.415 | 0.0 | 91.13 Neigh | 0.095531 | 0.095531 | 0.095531 | 0.0 | 0.39 Comm | 0.55349 | 0.55349 | 0.55349 | 0.0 | 2.25 Output | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.00 Modify | 0.0036566 | 0.0036566 | 0.0036566 | 0.0 | 0.01 Other | | 1.53 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1184918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184918 -235.99934 -235.99934 30.850525 160.21722 -185.61418 117.94853 -235.99934 0 1185000 -235.99987 -235.99987 -0.66732262 -0.49832074 -0.18980714 -1.31384 -235.99987 0 1185100 -235.99988 -235.99988 0.21145676 0.47168083 0.49075197 -0.32806253 -235.99988 0 1185200 -235.99988 -235.99988 1.022529 1.1442073 1.0532496 0.87013003 -235.99988 0 1185300 -235.99988 -235.99988 -0.019438456 0.45888315 -0.13052607 -0.38667244 -235.99988 0 1185400 -235.99988 -235.99988 -0.13638426 -0.14204582 -0.19323668 -0.073870293 -235.99988 0 1185500 -235.99988 -235.99988 -0.0077706979 -0.011655863 0.017316017 -0.028972248 -235.99988 0 1185600 -235.99988 -235.99988 0.036800714 0.028823775 0.059207526 0.02237084 -235.99988 0 1185700 -235.99988 -235.99988 0.0066422823 0.04610115 0.014245378 -0.040419682 -235.99988 0 1185800 -235.99988 -235.99988 0.00027482015 0.00059524146 0.00018139156 4.7827426e-05 -235.99988 0 1185900 -235.99988 -235.99988 1.0275559e-05 -2.1164932e-05 3.2017364e-05 1.9974246e-05 -235.99988 0 1186000 -235.99988 -235.99988 -2.6671048e-06 -1.7694824e-06 -3.4151873e-06 -2.8166447e-06 -235.99988 0 1186100 -235.99988 -235.99988 -1.9267921e-09 -1.5645036e-08 1.0060907e-08 -1.9624691e-10 -235.99988 0 1186200 -235.99988 -235.99988 -2.6743252e-09 -6.695128e-09 -1.3143283e-09 -1.3519215e-11 -235.99988 0 1186249 -235.99988 -235.99988 1.8291071e-09 6.5076049e-11 4.550227e-09 8.7201835e-10 -235.99988 0 Loop time of 26.4141 on 1 procs for 1331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.99934124 -235.999881211 -235.999881211 Force two-norm initial, final = 0.595848 1.37498e-11 Force max component initial, final = 0.403986 9.90743e-12 Final line search alpha, max atom move = 1 9.90743e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.896 | 23.896 | 23.896 | 0.0 | 90.47 Neigh | 0.34715 | 0.34715 | 0.34715 | 0.0 | 1.31 Comm | 0.72412 | 0.72412 | 0.72412 | 0.0 | 2.74 Output | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.00 Modify | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.02 Other | | 1.442 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1186249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186249 -235.9369 -235.9369 62.147008 117.82755 -172.36241 240.97589 -235.9369 0 1186300 -235.93854 -235.93854 15.087245 21.520663 5.9401655 17.800907 -235.93854 0 1186400 -235.93865 -235.93865 -0.50571605 -0.67725427 0.64752683 -1.4874207 -235.93865 0 1186500 -235.93865 -235.93865 -0.81908043 -1.2137805 -1.0836209 -0.15983989 -235.93865 0 1186600 -235.93865 -235.93865 0.17558285 0.023361696 0.011662023 0.49172483 -235.93865 0 1186700 -235.93865 -235.93865 -0.022441379 0.20528094 0.07067426 -0.34327934 -235.93865 0 1186800 -235.93865 -235.93865 -0.029904406 -0.020955768 -0.018548637 -0.050208813 -235.93865 0 1186900 -235.93865 -235.93865 -0.045070404 -0.035669692 -0.043162565 -0.056378956 -235.93865 0 1187000 -235.93865 -235.93865 0.0024124536 0.0049864089 0.0017472389 0.00050371305 -235.93865 0 1187100 -235.93865 -235.93865 -7.1282148e-07 1.7539695e-06 2.8099698e-06 -6.7024038e-06 -235.93865 0 1187198 -235.93865 -235.93865 -2.2506211e-08 -1.8292968e-08 -2.1951345e-08 -2.727432e-08 -235.93865 0 Loop time of 19.1669 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.9369043 -235.938651163 -235.938651163 Force two-norm initial, final = 0.70631 8.69129e-11 Force max component initial, final = 0.524516 5.93586e-11 Final line search alpha, max atom move = 1 5.93586e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.1 | 17.1 | 17.1 | 0.0 | 89.21 Neigh | 0.6567 | 0.6567 | 0.6567 | 0.0 | 3.43 Comm | 0.50136 | 0.50136 | 0.50136 | 0.0 | 2.62 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0028381 | 0.0028381 | 0.0028381 | 0.0 | 0.01 Other | | 0.9059 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1187198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187198 -235.84472 -235.84472 93.228071 67.364917 -152.25595 364.57525 -235.84472 0 1187200 -235.84499 -235.84499 27.473318 41.611404 58.279328 -17.470779 -235.84499 0 1187300 -235.84839 -235.84839 -0.99406519 -0.52775118 -1.2960256 -1.1584188 -235.84839 0 1187400 -235.84841 -235.84841 1.4599367 -0.032931788 2.1482814 2.2644604 -235.84841 0 1187500 -235.84841 -235.84841 2.153054 0.5470302 3.0707968 2.841335 -235.84841 0 1187600 -235.84841 -235.84841 -0.024103844 -0.039093116 -0.077970235 0.044751818 -235.84841 0 1187700 -235.84841 -235.84841 -0.043645699 -0.053562798 -0.065112036 -0.012262263 -235.84841 0 1187800 -235.84841 -235.84841 -0.068511497 -0.080330209 -0.091171756 -0.034032525 -235.84841 0 1187900 -235.84841 -235.84841 0.007552215 0.0074521677 0.0070252796 0.0081791976 -235.84841 0 1188000 -235.84841 -235.84841 -0.0097621182 -0.038658793 0.0060366759 0.0033357621 -235.84841 0 1188100 -235.84841 -235.84841 -0.0031243909 -0.023665855 0.012253218 0.002039465 -235.84841 0 1188200 -235.84841 -235.84841 -0.00043880403 -0.0044643169 0.0021397359 0.0010081689 -235.84841 0 1188300 -235.84841 -235.84841 0.0055040734 0.0044322122 0.0057924699 0.0062875381 -235.84841 0 1188400 -235.84841 -235.84841 6.6058472e-09 -4.0513345e-07 -4.6472323e-07 8.8967422e-07 -235.84841 0 1188500 -235.84841 -235.84841 -5.0237165e-09 2.3223973e-08 -4.2344887e-08 4.0497653e-09 -235.84841 0 1188524 -235.84841 -235.84841 -9.7187232e-09 -1.0396332e-08 -1.1371972e-08 -7.3878659e-09 -235.84841 0 Loop time of 26.4276 on 1 procs for 1326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.844715436 -235.848413358 -235.848413358 Force two-norm initial, final = 0.894194 3.76832e-11 Force max component initial, final = 0.793662 2.47671e-11 Final line search alpha, max atom move = 1 2.47671e-11 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.65 | 23.65 | 23.65 | 0.0 | 89.49 Neigh | 0.58252 | 0.58252 | 0.58252 | 0.0 | 2.20 Comm | 0.53912 | 0.53912 | 0.53912 | 0.0 | 2.04 Output | 0.033335 | 0.033335 | 0.033335 | 0.0 | 0.13 Modify | 0.0038357 | 0.0038357 | 0.0038357 | 0.0 | 0.01 Other | | 1.618 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188524 -235.72896 -235.72896 118.65264 13.877506 -128.66534 470.74574 -235.72896 0 1188600 -235.73474 -235.73474 -10.000679 -1.6923507 14.820887 -43.130574 -235.73474 0 1188700 -235.73484 -235.73484 3.9801347 5.9417199 5.2178712 0.7808129 -235.73484 0 1188800 -235.73484 -235.73484 -0.064865627 -0.20818218 0.28419904 -0.27061374 -235.73484 0 1188900 -235.73484 -235.73484 -0.1047421 -0.24716881 -0.17488422 0.10782672 -235.73484 0 1189000 -235.73484 -235.73484 -3.039704e-06 -0.0060693835 0.0047183025 0.0013419618 -235.73484 0 1189100 -235.73484 -235.73484 -0.00022404975 -0.00012701228 -0.00029264755 -0.00025248943 -235.73484 0 1189200 -235.73484 -235.73484 -2.4820542e-07 -8.4923483e-08 -1.1023969e-06 4.4270409e-07 -235.73484 0 1189300 -235.73484 -235.73484 2.6290852e-09 -1.3358008e-08 2.6318331e-08 -5.0730667e-09 -235.73484 0 1189400 -235.73484 -235.73484 1.3132677e-10 1.4179173e-09 -4.3016785e-10 -5.9376915e-10 -235.73484 0 1189500 -235.73484 -235.73484 -6.9000918e-10 2.0143611e-10 -7.0512423e-10 -1.5663394e-09 -235.73484 0 1189529 -235.73484 -235.73484 1.7251828e-09 2.0921116e-10 1.7140584e-09 3.252279e-09 -235.73484 0 Loop time of 20.4966 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.728964181 -235.734841575 -235.734841575 Force two-norm initial, final = 1.09207 8.11275e-12 Force max component initial, final = 1.02502 7.08016e-12 Final line search alpha, max atom move = 1 7.08016e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.067 | 18.067 | 18.067 | 0.0 | 88.15 Neigh | 0.77711 | 0.77711 | 0.77711 | 0.0 | 3.79 Comm | 0.4487 | 0.4487 | 0.4487 | 0.0 | 2.19 Output | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.00 Modify | 0.0031199 | 0.0031199 | 0.0031199 | 0.0 | 0.02 Other | | 1.2 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1189529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189529 -235.59817 -235.59817 137.25148 -34.474492 -103.96905 550.19797 -235.59817 0 1189600 -235.60571 -235.60571 1.2401304 2.9481783 2.9098804 -2.1376675 -235.60571 0 1189700 -235.60584 -235.60584 0.32190349 0.9422981 -1.0931674 1.1165798 -235.60584 0 1189800 -235.60585 -235.60585 -0.32531689 -0.1817194 -0.38651038 -0.40772089 -235.60585 0 1189900 -235.60585 -235.60585 -0.023126141 -0.056655769 0.012597614 -0.025320266 -235.60585 0 1190000 -235.60585 -235.60585 -0.083306309 -0.07703651 -0.09569274 -0.077189678 -235.60585 0 1190100 -235.60585 -235.60585 -0.0019169542 0.0074818336 -0.033000397 0.019767701 -235.60585 0 1190200 -235.60585 -235.60585 -0.071542308 -0.090531632 -0.080411403 -0.043683889 -235.60585 0 1190300 -235.60585 -235.60585 -0.0027337064 -0.0098919088 0.0011919924 0.0004987973 -235.60585 0 1190400 -235.60585 -235.60585 -0.0024094088 -0.00063742499 -0.0042082724 -0.002382529 -235.60585 0 1190483 -235.60585 -235.60585 9.4403672e-06 0.00065252062 -0.00052888166 -9.5317852e-05 -235.60585 0 Loop time of 19.3029 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.598169304 -235.605846468 -235.605846468 Force two-norm initial, final = 1.25546 4.29186e-06 Force max component initial, final = 1.19837 1.42195e-06 Final line search alpha, max atom move = 1 1.42195e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.246 | 17.246 | 17.246 | 0.0 | 89.34 Neigh | 0.63979 | 0.63979 | 0.63979 | 0.0 | 3.31 Comm | 0.49947 | 0.49947 | 0.49947 | 0.0 | 2.59 Output | 0.016759 | 0.016759 | 0.016759 | 0.0 | 0.09 Modify | 0.0029318 | 0.0029318 | 0.0029318 | 0.0 | 0.02 Other | | 0.8982 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190483 -235.46106 -235.46106 147.34314 -72.348797 -80.715465 595.09369 -235.46106 0 1190500 -235.4684 -235.4684 46.490958 -115.2217 111.62694 143.06764 -235.4684 0 1190600 -235.46964 -235.46964 4.5299727 13.022056 -3.2302054 3.798067 -235.46964 0 1190700 -235.46974 -235.46974 -1.7599759 -3.0121331 -0.9006854 -1.3671092 -235.46974 0 1190800 -235.46974 -235.46974 -1.4282389 -2.3079282 -0.24442717 -1.7323613 -235.46974 0 1190900 -235.46974 -235.46974 -0.38232051 -1.4578837 0.56486436 -0.25394218 -235.46974 0 1191000 -235.46974 -235.46974 0.0038076623 -0.01513468 -0.19305689 0.21961456 -235.46974 0 1191100 -235.46974 -235.46974 0.015962245 0.0043834952 0.017329436 0.026173805 -235.46974 0 1191200 -235.46974 -235.46974 0.0045000756 0.026075485 -0.038840306 0.026265047 -235.46974 0 1191248 -235.46974 -235.46974 0.00039569562 0.012441806 -0.011699184 0.00044446462 -235.46974 0 Loop time of 16.2062 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.461058183 -235.46974292 -235.46974292 Force two-norm initial, final = 1.3535 3.74081e-05 Force max component initial, final = 1.29662 2.71246e-05 Final line search alpha, max atom move = 1 2.71246e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.627 | 13.627 | 13.627 | 0.0 | 84.08 Neigh | 1.2211 | 1.2211 | 1.2211 | 0.0 | 7.53 Comm | 0.46859 | 0.46859 | 0.46859 | 0.0 | 2.89 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.12 Other | | 0.8705 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 177 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 : 1191248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191248 -235.32518 -235.32518 149.25498 -99.081937 -61.545897 608.39278 -235.32518 0 1191300 -235.33358 -235.33358 -11.149252 -15.600988 -5.4872412 -12.359526 -235.33358 0 1191400 -235.33394 -235.33394 -1.3386192 -1.7823147 -0.27219575 -1.9613473 -235.33394 0 1191500 -235.33394 -235.33394 0.70544559 -0.13169146 0.92247107 1.3255572 -235.33394 0 1191600 -235.33394 -235.33394 0.047429997 -0.054191887 0.31920155 -0.12271967 -235.33394 0 1191700 -235.33395 -235.33395 -0.041990311 -0.18059495 -0.027811126 0.082435145 -235.33395 0 1191800 -235.33395 -235.33395 -0.018355993 -0.0073565991 0.0063365634 -0.054047944 -235.33395 0 1191900 -235.33395 -235.33395 0.1108525 0.19273654 0.0075839098 0.13223704 -235.33395 0 1192000 -235.33395 -235.33395 0.0038199031 -0.033468742 0.041679505 0.0032489465 -235.33395 0 1192100 -235.33395 -235.33395 7.2674267e-06 7.1472536e-05 -5.0181255e-05 5.1099872e-07 -235.33395 0 1192200 -235.33395 -235.33395 8.324925e-07 2.8785269e-06 -4.0190704e-06 3.638021e-06 -235.33395 0 1192300 -235.33395 -235.33395 -1.1191125e-07 -2.7926274e-07 -2.1481435e-07 1.5834333e-07 -235.33395 0 1192400 -235.33395 -235.33395 1.9452538e-08 1.5197249e-08 2.0108633e-08 2.3051732e-08 -235.33395 0 1192500 -235.33395 -235.33395 -2.8814396e-09 -3.7903043e-09 -1.6804671e-09 -3.1735474e-09 -235.33395 0 1192545 -235.33395 -235.33395 -4.7226377e-09 -7.7118097e-09 -6.4018566e-09 -5.424679e-11 -235.33395 0 Loop time of 26.35 on 1 procs for 1297 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.325179283 -235.333945525 -235.333945525 Force two-norm initial, final = 1.38548 2.27149e-11 Force max component initial, final = 1.32612 1.68198e-11 Final line search alpha, max atom move = 1 1.68198e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.094 | 23.094 | 23.094 | 0.0 | 87.64 Neigh | 1.1294 | 1.1294 | 1.1294 | 0.0 | 4.29 Comm | 0.53665 | 0.53665 | 0.53665 | 0.0 | 2.04 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.00 Modify | 0.0038331 | 0.0038331 | 0.0038331 | 0.0 | 0.01 Other | | 1.586 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 154 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 : 1192545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192545 -235.19629 -235.19629 144.0696 -114.12492 -45.574375 591.90809 -235.19629 0 1192600 -235.20394 -235.20394 -28.926289 -56.067381 10.170232 -40.881717 -235.20394 0 1192700 -235.20438 -235.20438 0.4858347 -1.3006038 2.3051896 0.45291832 -235.20438 0 1192800 -235.20438 -235.20438 0.11693119 0.16099666 0.20286727 -0.013070354 -235.20438 0 1192900 -235.20438 -235.20438 0.026835269 0.026130716 0.028134815 0.026240277 -235.20438 0 1193000 -235.20438 -235.20438 0.0020900271 0.0047333104 0.0015933321 -5.656128e-05 -235.20438 0 1193100 -235.20438 -235.20438 0.00049427312 0.003475648 -0.0043816795 0.0023888509 -235.20438 0 1193200 -235.20438 -235.20438 2.2501216e-05 8.3557327e-06 3.7883142e-05 2.1264774e-05 -235.20438 0 1193300 -235.20438 -235.20438 -9.0831053e-08 -1.711928e-07 -5.1062107e-08 -5.0238251e-08 -235.20438 0 1193400 -235.20438 -235.20438 1.8889687e-09 3.1258828e-09 -2.0067875e-09 4.5478108e-09 -235.20438 0 1193439 -235.20438 -235.20438 -5.8424436e-10 9.2837685e-11 -3.4184532e-11 -1.8113862e-09 -235.20438 0 Loop time of 18.1293 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196290083 -235.204384528 -235.204384528 Force two-norm initial, final = 1.35153 8.18573e-12 Force max component initial, final = 1.29072 3.94937e-12 Final line search alpha, max atom move = 1 3.94937e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.894 | 15.894 | 15.894 | 0.0 | 87.67 Neigh | 0.79948 | 0.79948 | 0.79948 | 0.0 | 4.41 Comm | 0.39678 | 0.39678 | 0.39678 | 0.0 | 2.19 Output | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.09 Modify | 0.018621 | 0.018621 | 0.018621 | 0.0 | 0.10 Other | | 1.004 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 114 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 : 1193439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193439 -235.21466 -235.21466 -10.85279 -0.70008727 13.25874 -45.117021 -235.21466 0 1193500 -235.21471 -235.21471 -0.071938262 0.38674454 0.09923072 -0.70179004 -235.21471 0 1193600 -235.21471 -235.21471 0.11457156 0.17766241 0.34053917 -0.1744869 -235.21471 0 1193700 -235.21471 -235.21471 -0.19103662 -0.26897955 -0.70767949 0.40354917 -235.21471 0 1193800 -235.21471 -235.21471 0.27705215 -0.18997465 0.98132485 0.039806259 -235.21471 0 1193900 -235.21471 -235.21471 -0.0059866052 -0.010563888 0.0029839349 -0.010379862 -235.21471 0 1194000 -235.21471 -235.21471 -3.964354e-05 -0.0001862615 0.00013220107 -6.4870196e-05 -235.21471 0 1194039 -235.21471 -235.21471 8.4125239e-06 1.267769e-05 3.2829389e-06 9.2769427e-06 -235.21471 0 Loop time of 11.7258 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214658252 -235.214708192 -235.214708192 Force two-norm initial, final = 0.105028 4.71359e-08 Force max component initial, final = 0.0984232 2.76556e-08 Final line search alpha, max atom move = 1 2.76556e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 90.93 Neigh | 0.13005 | 0.13005 | 0.13005 | 0.0 | 1.11 Comm | 0.17812 | 0.17812 | 0.17812 | 0.0 | 1.52 Output | 0.016641 | 0.016641 | 0.016641 | 0.0 | 0.14 Modify | 0.022138 | 0.022138 | 0.022138 | 0.0 | 0.19 Other | | 0.7168 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194039 -235.08958 -235.08958 132.80901 -118.88542 -31.373369 548.68583 -235.08958 0 1194100 -235.09629 -235.09629 -18.729928 -16.896977 -0.014077926 -39.278728 -235.09629 0 1194200 -235.09642 -235.09642 1.9976801 4.7014707 0.86231126 0.42925838 -235.09642 0 1194300 -235.09642 -235.09642 -0.23752429 -0.1868667 -0.43739318 -0.088313 -235.09642 0 1194400 -235.09642 -235.09642 -0.03198603 -0.039070296 -0.013983825 -0.042903969 -235.09642 0 1194500 -235.09642 -235.09642 0.00058315185 -0.00088223421 -0.00062110226 0.003252792 -235.09642 0 1194600 -235.09642 -235.09642 9.5748245e-05 -0.00046161923 1.1144158e-05 0.00073771981 -235.09642 0 1194700 -235.09642 -235.09642 4.3638826e-05 -0.00023784958 7.7197368e-05 0.00029156869 -235.09642 0 1194800 -235.09642 -235.09642 -2.8753358e-06 -2.7649095e-06 -2.9358369e-06 -2.925261e-06 -235.09642 0 1194900 -235.09642 -235.09642 1.3106875e-08 2.1021605e-08 2.827586e-08 -9.9768385e-09 -235.09642 0 1194934 -235.09642 -235.09642 -5.3771148e-09 2.3305361e-09 -8.9733187e-09 -9.4885619e-09 -235.09642 0 Loop time of 17.9833 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.089580872 -235.096417794 -235.096417794 Force two-norm initial, final = 1.25664 2.9112e-11 Force max component initial, final = 1.19692 2.06964e-11 Final line search alpha, max atom move = 1 2.06964e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 89.29 Neigh | 0.6442 | 0.6442 | 0.6442 | 0.0 | 3.58 Comm | 0.32735 | 0.32735 | 0.32735 | 0.0 | 1.82 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0025704 | 0.0025704 | 0.0025704 | 0.0 | 0.01 Other | | 0.9514 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1194934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194934 -234.98597 -234.98597 119.01056 -114.78644 -22.293477 494.11159 -234.98597 0 1195000 -234.99127 -234.99127 -4.9684448 9.5763171 -35.58806 11.106408 -234.99127 0 1195100 -234.99143 -234.99143 -1.1350246 4.9018886 0.19872678 -8.5056891 -234.99143 0 1195200 -234.99143 -234.99143 0.10652649 -0.57193627 0.50187444 0.38964131 -234.99143 0 1195300 -234.99143 -234.99143 -0.034533475 -0.013305002 -0.083816268 -0.0064791557 -234.99143 0 1195400 -234.99143 -234.99143 -0.01800305 -0.024394063 -0.015529436 -0.014085651 -234.99143 0 1195500 -234.99143 -234.99143 -0.00042905219 -0.0026897136 -0.0023256951 0.0037282521 -234.99143 0 1195600 -234.99143 -234.99143 6.7878578e-05 8.2341472e-05 8.3597649e-05 3.7696612e-05 -234.99143 0 1195700 -234.99143 -234.99143 8.6654973e-07 6.9271872e-07 8.030043e-07 1.1039262e-06 -234.99143 0 1195800 -234.99143 -234.99143 2.6412265e-09 6.8077386e-10 1.647459e-09 5.5954467e-09 -234.99143 0 1195847 -234.99143 -234.99143 1.8624141e-10 8.714848e-10 -2.9341407e-10 -1.9346499e-11 -234.99143 0 Loop time of 18.3845 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.985970023 -234.991431252 -234.991431252 Force two-norm initial, final = 1.1344 2.32333e-12 Force max component initial, final = 1.0783 1.90283e-12 Final line search alpha, max atom move = 1 1.90283e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.924 | 15.924 | 15.924 | 0.0 | 86.61 Neigh | 0.82814 | 0.82814 | 0.82814 | 0.0 | 4.50 Comm | 0.39989 | 0.39989 | 0.39989 | 0.0 | 2.18 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.03488 | 0.03488 | 0.03488 | 0.0 | 0.19 Other | | 1.197 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 118 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 : 1195847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195847 -234.8977 -234.8977 102.3355 -104.12742 -15.592305 426.72623 -234.8977 0 1195900 -234.90157 -234.90157 12.815558 -2.5595422 28.436151 12.570065 -234.90157 0 1196000 -234.90172 -234.90172 -0.096414842 -1.8668372 -0.24606338 1.8236561 -234.90172 0 1196100 -234.90173 -234.90173 0.29526123 -0.078072669 0.74865698 0.21519939 -234.90173 0 1196200 -234.90173 -234.90173 0.59479973 -2.099582 3.4724816 0.41149958 -234.90173 0 1196300 -234.90173 -234.90173 0.22228098 -0.13789305 0.54732556 0.25741043 -234.90173 0 1196400 -234.90173 -234.90173 -0.17131888 -0.040805551 -0.29047591 -0.18267518 -234.90173 0 1196500 -234.90173 -234.90173 -0.026957129 -0.11426654 0.24262854 -0.20923339 -234.90173 0 1196600 -234.90173 -234.90173 -0.0050451622 -0.078954596 -0.039566427 0.10338554 -234.90173 0 1196700 -234.90173 -234.90173 0.00061247186 -0.0036142003 0.0026477462 0.0028038696 -234.90173 0 1196800 -234.90173 -234.90173 3.360316e-05 1.8789752e-05 2.9836943e-05 5.2182784e-05 -234.90173 0 1196851 -234.90173 -234.90173 6.6120789e-07 -2.0308962e-06 1.6950294e-06 2.3194905e-06 -234.90173 0 Loop time of 20.1718 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.897697724 -234.901731248 -234.901731248 Force two-norm initial, final = 0.98173 8.43279e-09 Force max component initial, final = 0.931586 5.06337e-09 Final line search alpha, max atom move = 1 5.06337e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.602 | 17.602 | 17.602 | 0.0 | 87.26 Neigh | 0.78102 | 0.78102 | 0.78102 | 0.0 | 3.87 Comm | 0.62665 | 0.62665 | 0.62665 | 0.0 | 3.11 Output | 0.016814 | 0.016814 | 0.016814 | 0.0 | 0.08 Modify | 0.0027254 | 0.0027254 | 0.0027254 | 0.0 | 0.01 Other | | 1.143 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196851 -234.82576 -234.82576 83.64051 -89.367865 -9.9536007 350.243 -234.82576 0 1196900 -234.82838 -234.82838 30.768186 36.75306 4.7587501 50.792748 -234.82838 0 1197000 -234.82847 -234.82847 -2.2303041 -0.14377463 -7.6014988 1.0543613 -234.82847 0 1197100 -234.82847 -234.82847 -0.3567457 -0.26428907 -0.16527775 -0.64067029 -234.82847 0 1197200 -234.82847 -234.82847 -0.031590905 0.070072382 -0.11846523 -0.046379869 -234.82847 0 1197300 -234.82847 -234.82847 -0.053919328 0.0079069812 0.033398853 -0.20306382 -234.82847 0 1197400 -234.82847 -234.82847 0.015678386 0.041669311 0.021240517 -0.01587467 -234.82847 0 1197500 -234.82847 -234.82847 -0.093127421 -0.025578817 -0.12055311 -0.13325033 -234.82847 0 1197600 -234.82847 -234.82847 0.066991934 0.039310664 0.15486264 0.0068024955 -234.82847 0 1197700 -234.82847 -234.82847 -0.00028722327 0.0014802187 -0.0014426138 -0.00089927473 -234.82847 0 1197800 -234.82847 -234.82847 -0.00040988719 -0.0005267033 -0.00074348067 4.05224e-05 -234.82847 0 1197900 -234.82847 -234.82847 4.3245217e-07 -1.1567191e-06 -5.6232095e-07 3.0163966e-06 -234.82847 0 1197947 -234.82847 -234.82847 -4.9786365e-09 -1.2958934e-07 3.113231e-08 8.352112e-08 -234.82847 0 Loop time of 8.69128 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.825756795 -234.828470756 -234.828470756 Force two-norm initial, final = 0.807616 1.3104e-09 Force max component initial, final = 0.764862 2.92554e-10 Final line search alpha, max atom move = 1 2.92554e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6434 | 7.6434 | 7.6434 | 0.0 | 87.94 Neigh | 0.44731 | 0.44731 | 0.44731 | 0.0 | 5.15 Comm | 0.17114 | 0.17114 | 0.17114 | 0.0 | 1.97 Output | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.01 Modify | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 0.03 Other | | 0.4263 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1197947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197947 -234.77072 -234.77072 63.743396 -70.232671 -6.9347452 268.39761 -234.77072 0 1198000 -234.77227 -234.77227 -1.587189 -1.964351 -1.7925104 -1.0047057 -234.77227 0 1198100 -234.77232 -234.77232 1.3182885 -2.8297405 1.492233 5.2923729 -234.77232 0 1198200 -234.77233 -234.77233 -0.35126312 -0.51661219 -0.25459458 -0.28258259 -234.77233 0 1198300 -234.77233 -234.77233 0.03868374 -0.73665339 1.2447896 -0.39208502 -234.77233 0 1198400 -234.77233 -234.77233 0.026031239 0.033896573 0.027694299 0.016502846 -234.77233 0 1198500 -234.77233 -234.77233 0.0078379777 0.0085476221 0.0055531054 0.0094132055 -234.77233 0 1198600 -234.77233 -234.77233 0.00089499687 0.002117546 0.00032288773 0.00024455692 -234.77233 0 1198700 -234.77233 -234.77233 -0.0013555865 -0.0022520563 -0.00087637774 -0.00093832557 -234.77233 0 1198708 -234.77233 -234.77233 -0.0013838808 -0.001280301 -0.0014869303 -0.0013844112 -234.77233 0 Loop time of 3.36034 on 1 procs for 761 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 = -234.770722188 -234.772326927 -234.772326927 Force two-norm initial, final = 0.619881 5.26403e-06 Force max component initial, final = 0.586286 3.24858e-06 Final line search alpha, max atom move = 1 3.24858e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9477 | 2.9477 | 2.9477 | 0.0 | 87.72 Neigh | 0.1356 | 0.1356 | 0.1356 | 0.0 | 4.04 Comm | 0.083608 | 0.083608 | 0.083608 | 0.0 | 2.49 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.01 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.05 Other | | 0.1914 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198708 -234.73286 -234.73286 44.01035 -49.771093 -3.6605219 185.46266 -234.73286 0 1198800 -234.73363 -234.73363 1.1745156 8.7740588 -13.280296 8.029784 -234.73363 0 1198900 -234.73363 -234.73363 0.69092703 0.74048346 1.3112811 0.02101657 -234.73363 0 1199000 -234.73363 -234.73363 -0.36191833 -0.08589841 -0.58613643 -0.41372015 -234.73363 0 1199100 -234.73363 -234.73363 0.013722143 0.022526221 0.011227368 0.0074128406 -234.73363 0 1199200 -234.73363 -234.73363 0.0011953094 0.0050222775 0.0018573965 -0.0032937458 -234.73363 0 1199300 -234.73363 -234.73363 -0.0002703073 -0.00029079808 -0.0010640667 0.0005439429 -234.73363 0 1199400 -234.73363 -234.73363 2.1223038e-05 7.5543192e-06 0.00021955327 -0.00016343847 -234.73363 0 1199500 -234.73363 -234.73363 -1.7821238e-08 -1.3109644e-08 -2.2937874e-08 -1.7416197e-08 -234.73363 0 1199509 -234.73363 -234.73363 -1.4291578e-08 -1.0513164e-09 -1.8580304e-08 -2.3243115e-08 -234.73363 0 Loop time of 4.46397 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 = -234.732861262 -234.733633196 -234.733633196 Force two-norm initial, final = 0.428987 8.29462e-11 Force max component initial, final = 0.405209 5.07819e-11 Final line search alpha, max atom move = 1 5.07819e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0628 | 4.0628 | 4.0628 | 0.0 | 91.01 Neigh | 0.077761 | 0.077761 | 0.077761 | 0.0 | 1.74 Comm | 0.07263 | 0.07263 | 0.07263 | 0.0 | 1.63 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.04 Other | | 0.2486 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1199509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199509 -234.71231 -234.71231 23.926957 -27.135637 -1.5612788 100.47779 -234.71231 0 1199600 -234.71254 -234.71254 -2.5977068 -2.7570099 -6.7284281 1.6923175 -234.71254 0 1199700 -234.71255 -234.71255 0.19776837 0.31757385 0.20249728 0.073233985 -234.71255 0 1199800 -234.71255 -234.71255 -0.03923014 0.033383106 -0.10432962 -0.046743903 -234.71255 0 1199900 -234.71255 -234.71255 0.013302887 -0.012640459 0.022497135 0.030051985 -234.71255 0 1200000 -234.71255 -234.71255 8.0866622e-05 0.00027489356 9.2250359e-05 -0.00012454406 -234.71255 0 1200100 -234.71255 -234.71255 7.5844606e-06 -3.5072461e-05 6.3383114e-05 -5.5572711e-06 -234.71255 0 1200200 -234.71255 -234.71255 1.1518382e-07 -1.7769367e-07 1.9449248e-07 3.2875265e-07 -234.71255 0 1200300 -234.71255 -234.71255 -1.7459293e-08 -2.9216719e-08 3.842728e-08 -6.1588439e-08 -234.71255 0 1200375 -234.71255 -234.71255 -2.1719987e-10 4.0452912e-10 -1.0853739e-09 2.9245169e-11 -234.71255 0 Loop time of 11.2766 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.712310322 -234.712548791 -234.712548791 Force two-norm initial, final = 0.232716 4.15309e-12 Force max component initial, final = 0.219562 2.37188e-12 Final line search alpha, max atom move = 1 2.37188e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.235 | 10.235 | 10.235 | 0.0 | 90.76 Neigh | 0.1648 | 0.1648 | 0.1648 | 0.0 | 1.46 Comm | 0.28289 | 0.28289 | 0.28289 | 0.0 | 2.51 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.02 Other | | 0.5912 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1200375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200375 -234.70911 -234.70911 4.0356211 -3.9672583 -0.31661862 16.39074 -234.70911 0 1200400 -234.70913 -234.70913 -0.39684317 -0.59890037 -0.63217781 0.040548667 -234.70913 0 1200500 -234.70913 -234.70913 0.52592776 0.7146293 0.45771527 0.40543872 -234.70913 0 1200600 -234.70913 -234.70913 -0.18256655 -0.28139243 -0.30087197 0.03456474 -234.70913 0 1200700 -234.70913 -234.70913 0.0041778593 0.010987964 0.22847211 -0.2269265 -234.70913 0 1200800 -234.70913 -234.70913 7.3509553e-05 0.00021791993 -0.00016980976 0.00017241849 -234.70913 0 1200900 -234.70913 -234.70913 1.2608346e-06 -9.3018583e-06 -2.7127965e-06 1.5797159e-05 -234.70913 0 1200964 -234.70913 -234.70913 8.6250431e-08 1.9394427e-07 2.125333e-07 -1.4772628e-07 -234.70913 0 Loop time of 11.3697 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 = -234.709114003 -234.70913258 -234.70913258 Force two-norm initial, final = 0.0393106 9.0377e-10 Force max component initial, final = 0.0358196 4.64465e-10 Final line search alpha, max atom move = 1 4.64465e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 90.90 Neigh | 0.043268 | 0.043268 | 0.043268 | 0.0 | 0.38 Comm | 0.29405 | 0.29405 | 0.29405 | 0.0 | 2.59 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.16 Other | | 0.6792 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200964 -234.72328 -234.72328 -16.306299 17.437193 1.2014156 -67.557505 -234.72328 0 1201000 -234.72338 -234.72338 -0.1552536 -1.8270799 1.1155645 0.24575465 -234.72338 0 1201100 -234.72339 -234.72339 0.096255078 -0.73527421 0.71191766 0.31212178 -234.72339 0 1201200 -234.72339 -234.72339 0.35202879 0.63316541 1.2078242 -0.78490322 -234.72339 0 1201300 -234.72339 -234.72339 0.10830012 0.10740268 0.27760436 -0.060106695 -234.72339 0 1201400 -234.72339 -234.72339 -0.0039808045 -0.0028001428 -0.0056992435 -0.003443027 -234.72339 0 1201500 -234.72339 -234.72339 -0.0026429248 -0.0066628368 -0.0012065203 -5.9417218e-05 -234.72339 0 1201600 -234.72339 -234.72339 -0.00029406416 -0.00052513369 0.00046441229 -0.00082147108 -234.72339 0 1201700 -234.72339 -234.72339 9.9095006e-05 0.00017554041 0.00011153168 1.0212927e-05 -234.72339 0 1201772 -234.72339 -234.72339 -6.4653769e-09 -6.746459e-09 -2.0886764e-10 -1.2440804e-08 -234.72339 0 Loop time of 15.7424 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.723275761 -234.723390598 -234.723390598 Force two-norm initial, final = 0.156173 3.46574e-11 Force max component initial, final = 0.147639 2.71881e-11 Final line search alpha, max atom move = 1 2.71881e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.306 | 14.306 | 14.306 | 0.0 | 90.88 Neigh | 0.25216 | 0.25216 | 0.25216 | 0.0 | 1.60 Comm | 0.35004 | 0.35004 | 0.35004 | 0.0 | 2.22 Output | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.11 Modify | 0.018391 | 0.018391 | 0.018391 | 0.0 | 0.12 Other | | 0.799 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1201772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201772 -234.75477 -234.75477 -35.304409 39.068507 3.1626086 -148.14434 -234.75477 0 1201800 -234.75525 -234.75525 0.35256465 12.474032 -11.191812 -0.22452605 -234.75525 0 1201900 -234.75528 -234.75528 0.89749617 1.2441254 -0.80030327 2.2486664 -234.75528 0 1202000 -234.75528 -234.75528 0.14895673 0.60991633 -0.020204594 -0.14284154 -234.75528 0 1202100 -234.75528 -234.75528 0.03791729 0.25565356 0.30424895 -0.44615064 -234.75528 0 1202200 -234.75528 -234.75528 -0.047844404 -0.069833507 0.0034864804 -0.077186185 -234.75528 0 1202300 -234.75528 -234.75528 -0.00039488215 0.00095525528 -0.0029471865 0.00080728476 -234.75528 0 1202400 -234.75528 -234.75528 -2.9999724e-06 -3.4795984e-06 -7.0681184e-06 1.5477996e-06 -234.75528 0 1202500 -234.75528 -234.75528 -9.1574279e-08 2.2673604e-07 2.6514837e-07 -7.6660725e-07 -234.75528 0 1202600 -234.75528 -234.75528 1.0727198e-09 2.1658507e-10 2.9983405e-09 3.2338041e-12 -234.75528 0 1202624 -234.75528 -234.75528 -1.4308784e-09 -4.7453407e-09 -2.5733044e-09 3.0260099e-09 -234.75528 0 Loop time of 16.9397 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.754767225 -234.755284853 -234.755284853 Force two-norm initial, final = 0.342372 1.38663e-11 Force max component initial, final = 0.323734 1.03681e-11 Final line search alpha, max atom move = 1 1.03681e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.181 | 15.181 | 15.181 | 0.0 | 89.62 Neigh | 0.45606 | 0.45606 | 0.45606 | 0.0 | 2.69 Comm | 0.28826 | 0.28826 | 0.28826 | 0.0 | 1.70 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.01 Other | | 1.011 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1202624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202624 -234.8035 -234.8035 -53.414838 59.425303 6.0483792 -225.7182 -234.8035 0 1202700 -234.80466 -234.80466 1.2684978 -6.3107039 -0.60973126 10.725929 -234.80466 0 1202800 -234.8047 -234.8047 -0.40897193 5.1378901 4.699252 -11.064058 -234.8047 0 1202900 -234.8047 -234.8047 0.21576163 0.11943108 0.08969325 0.43816055 -234.8047 0 1203000 -234.80471 -234.80471 0.14306099 0.82444323 -0.12097567 -0.2742846 -234.80471 0 1203100 -234.80471 -234.80471 0.0023512493 0.01298365 -0.00012471323 -0.0058051885 -234.80471 0 1203200 -234.80471 -234.80471 0.0014582294 -0.0096250976 0.0016521857 0.0123476 -234.80471 0 1203300 -234.80471 -234.80471 0.0031850942 0.0017853361 0.0054809436 0.0022890029 -234.80471 0 1203400 -234.80471 -234.80471 4.4511045e-07 8.6329196e-05 -8.3524209e-05 -1.4696556e-06 -234.80471 0 1203500 -234.80471 -234.80471 -1.4567852e-08 -1.2618028e-08 -7.7651981e-10 -3.0309008e-08 -234.80471 0 1203600 -234.80471 -234.80471 1.6255736e-09 2.6835235e-10 2.6747259e-09 1.9336426e-09 -234.80471 0 1203678 -234.80471 -234.80471 2.1695278e-09 2.4627213e-09 1.2010885e-09 2.8447735e-09 -234.80471 0 Loop time of 21.7317 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.803499054 -234.804705279 -234.804705279 Force two-norm initial, final = 0.521561 9.37429e-12 Force max component initial, final = 0.493193 6.21597e-12 Final line search alpha, max atom move = 1 6.21597e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.784 | 18.784 | 18.784 | 0.0 | 86.44 Neigh | 1.3081 | 1.3081 | 1.3081 | 0.0 | 6.02 Comm | 0.47992 | 0.47992 | 0.47992 | 0.0 | 2.21 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.0028734 | 0.0028734 | 0.0028734 | 0.0 | 0.01 Other | | 1.156 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 189 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 : 1203678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203678 -234.86924 -234.86924 -71.627392 77.053641 8.6103134 -300.54613 -234.86924 0 1203700 -234.87113 -234.87113 4.951494 2.6421351 -3.5847689 15.797116 -234.87113 0 1203800 -234.87139 -234.87139 -3.6466381 -3.6095602 -3.1080561 -4.2222981 -234.87139 0 1203900 -234.8714 -234.8714 0.093544652 0.075922089 0.33328663 -0.12857477 -234.8714 0 1204000 -234.8714 -234.8714 -0.013750722 0.14723291 -0.0544202 -0.13406487 -234.8714 0 1204100 -234.8714 -234.8714 0.00083285399 -0.0020317522 -0.0058027048 0.010333019 -234.8714 0 1204200 -234.8714 -234.8714 -0.00012108453 0.00015434636 -0.0018775902 0.0013599902 -234.8714 0 1204300 -234.8714 -234.8714 -0.00041130629 -0.0001725645 -0.00057921263 -0.00048214173 -234.8714 0 1204400 -234.8714 -234.8714 2.9281461e-08 8.7506831e-07 9.9548469e-07 -1.7827086e-06 -234.8714 0 1204401 -234.8714 -234.8714 -2.2920052e-08 -1.3605694e-05 -1.3958533e-05 2.7495467e-05 -234.8714 0 Loop time of 14.648 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.869235868 -234.871396662 -234.871396662 Force two-norm initial, final = 0.693259 7.59635e-08 Force max component initial, final = 0.65657 6.00685e-08 Final line search alpha, max atom move = 1 6.00685e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.775 | 12.775 | 12.775 | 0.0 | 87.21 Neigh | 0.64854 | 0.64854 | 0.64854 | 0.0 | 4.43 Comm | 0.32997 | 0.32997 | 0.32997 | 0.0 | 2.25 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.01 Other | | 0.8925 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1204401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204401 -234.95152 -234.95152 -88.298638 92.155152 12.770771 -369.82184 -234.95152 0 1204500 -234.95481 -234.95481 1.1806403 5.8907736 -6.4539042 4.1050516 -234.95481 0 1204600 -234.95484 -234.95484 0.32562242 -0.49425247 0.95469694 0.5164228 -234.95484 0 1204700 -234.95484 -234.95484 0.40294972 -0.72127151 0.43786032 1.4922604 -234.95484 0 1204800 -234.95484 -234.95484 0.0040040229 -0.0014197905 0.0036252112 0.0098066479 -234.95484 0 1204900 -234.95484 -234.95484 0.003091928 0.10697642 -0.064816038 -0.032884597 -234.95484 0 1205000 -234.95484 -234.95484 -0.0039714589 -0.0044893405 -0.0047213481 -0.0027036881 -234.95484 0 1205100 -234.95484 -234.95484 -0.0002624464 -0.0034510389 0.0023700483 0.00029365141 -234.95484 0 1205200 -234.95484 -234.95484 -2.7745838e-06 -2.8741665e-06 -2.1456387e-06 -3.3039463e-06 -234.95484 0 1205274 -234.95484 -234.95484 -1.6986756e-09 6.5478181e-09 3.9804629e-09 -1.5624308e-08 -234.95484 0 Loop time of 17.8345 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.95151841 -234.954838668 -234.954838668 Force two-norm initial, final = 0.851734 6.5871e-11 Force max component initial, final = 0.807709 3.41261e-11 Final line search alpha, max atom move = 1 3.41261e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.746 | 15.746 | 15.746 | 0.0 | 88.29 Neigh | 0.82204 | 0.82204 | 0.82204 | 0.0 | 4.61 Comm | 0.35394 | 0.35394 | 0.35394 | 0.0 | 1.98 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.018983 | 0.018983 | 0.018983 | 0.0 | 0.11 Other | | 0.8935 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1205274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205274 -235.04947 -235.04947 -104.10862 102.29699 17.726134 -432.349 -235.04947 0 1205300 -235.05369 -235.05369 -7.3473237 -7.538658 -7.1772652 -7.3260479 -235.05369 0 1205400 -235.05402 -235.05402 0.85507698 -8.8723227 13.214324 -1.7767702 -235.05402 0 1205500 -235.05408 -235.05408 -1.1297651 -0.4145892 -2.1873328 -0.78737341 -235.05408 0 1205600 -235.05408 -235.05408 -0.0030636171 -0.010183705 0.021513229 -0.020520376 -235.05408 0 1205700 -235.05408 -235.05408 0.25083434 0.22687941 0.44350086 0.082122748 -235.05408 0 1205800 -235.05408 -235.05408 0.0028345624 0.019905081 0.052098179 -0.063499573 -235.05408 0 1205873 -235.05408 -235.05408 0.010422812 0.028057688 -0.0028986847 0.0061094312 -235.05408 0 Loop time of 13.0013 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 = -235.049466234 -235.054080939 -235.054080939 Force two-norm initial, final = 0.993132 6.38454e-05 Force max component initial, final = 0.943987 6.12306e-05 Final line search alpha, max atom move = 1 6.12306e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 82.57 Neigh | 1.2544 | 1.2544 | 1.2544 | 0.0 | 9.65 Comm | 0.42887 | 0.42887 | 0.42887 | 0.0 | 3.30 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.034336 | 0.034336 | 0.034336 | 0.0 | 0.26 Other | | 0.5486 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 182 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 : 1205873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205873 -235.16158 -235.16158 -116.58506 107.43364 24.662766 -481.85158 -235.16158 0 1205900 -235.16683 -235.16683 -1.8652565 9.3912578 -2.8685494 -12.118478 -235.16683 0 1206000 -235.16746 -235.16746 -5.1715683 -18.790701 0.22772377 3.0482725 -235.16746 0 1206100 -235.16748 -235.16748 -0.21681318 -1.2617449 -0.21722808 0.82853342 -235.16748 0 1206200 -235.16748 -235.16748 -0.31315495 -0.63818962 -0.14963268 -0.15164255 -235.16748 0 1206300 -235.16748 -235.16748 0.0054630275 -0.036896621 0.0030794417 0.050206262 -235.16748 0 1206400 -235.16748 -235.16748 -0.10008473 -0.1825372 -0.196663 0.078946014 -235.16748 0 1206500 -235.16748 -235.16748 0.010974669 -0.00037403766 0.022095045 0.011203 -235.16748 0 1206600 -235.16748 -235.16748 0.061908351 0.072991428 0.0716475 0.041086126 -235.16748 0 1206700 -235.16748 -235.16748 -0.0013167138 -0.004379806 0.0032216434 -0.0027919789 -235.16748 0 1206800 -235.16748 -235.16748 8.4939503e-08 -2.9994359e-06 -4.0502602e-06 7.3045146e-06 -235.16748 0 1206858 -235.16748 -235.16748 -1.2098604e-07 -8.1533146e-07 -2.6725402e-07 7.1962737e-07 -235.16748 0 Loop time of 19.9722 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.161584229 -235.167481314 -235.167481314 Force two-norm initial, final = 1.10441 3.83796e-09 Force max component initial, final = 1.0517 1.77857e-09 Final line search alpha, max atom move = 1 1.77857e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.7 | 17.7 | 17.7 | 0.0 | 88.62 Neigh | 0.90354 | 0.90354 | 0.90354 | 0.0 | 4.52 Comm | 0.33733 | 0.33733 | 0.33733 | 0.0 | 1.69 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.019055 | 0.019055 | 0.019055 | 0.0 | 0.10 Other | | 1.012 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 118 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 : 1206858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206858 -235.28543 -235.28543 -125.97772 105.6815 34.280963 -517.89563 -235.28543 0 1206900 -235.292 -235.292 15.821365 90.757956 -115.66131 72.36745 -235.292 0 1207000 -235.29241 -235.29241 -7.466879 -1.2217035 -0.89410319 -20.28483 -235.29241 0 1207100 -235.29243 -235.29243 -0.29306316 -1.6582353 1.5380711 -0.75902527 -235.29243 0 1207200 -235.29244 -235.29244 -0.5836769 -0.97946432 -0.16316257 -0.60840381 -235.29244 0 1207300 -235.29244 -235.29244 0.42737103 0.52313589 0.37494136 0.38403584 -235.29244 0 1207400 -235.29244 -235.29244 0.22053221 0.2189486 0.33323793 0.10941011 -235.29244 0 1207500 -235.29244 -235.29244 0.34353136 0.39399801 0.27583519 0.36076089 -235.29244 0 1207600 -235.29244 -235.29244 -0.012853727 -0.10096155 -0.033511298 0.095911668 -235.29244 0 1207700 -235.29244 -235.29244 -0.028616677 -0.013389422 -0.089930871 0.017470262 -235.29244 0 1207800 -235.29244 -235.29244 -0.003819654 0.0032626544 -0.0041112006 -0.010610416 -235.29244 0 1207900 -235.29244 -235.29244 -0.0080148866 0.0063795813 -0.0076648444 -0.022759397 -235.29244 0 1207979 -235.29244 -235.29244 -6.886435e-05 0.0007129052 0.00047730197 -0.0013968002 -235.29244 0 Loop time of 22.8128 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.285428156 -235.29243717 -235.29243717 Force two-norm initial, final = 1.18389 4.27502e-06 Force max component initial, final = 1.12994 3.0479e-06 Final line search alpha, max atom move = 1 3.0479e-06 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.078 | 20.078 | 20.078 | 0.0 | 88.01 Neigh | 0.90243 | 0.90243 | 0.90243 | 0.0 | 3.96 Comm | 0.70419 | 0.70419 | 0.70419 | 0.0 | 3.09 Output | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.00 Modify | 0.0033493 | 0.0033493 | 0.0033493 | 0.0 | 0.01 Other | | 1.124 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1207979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207979 -235.41729 -235.41729 -131.48236 96.103268 46.981421 -537.53177 -235.41729 0 1208000 -235.42405 -235.42405 -109.61259 -83.892964 -193.27383 -51.670964 -235.42405 0 1208100 -235.42501 -235.42501 1.5728916 10.533271 9.1767237 -14.99132 -235.42501 0 1208200 -235.42504 -235.42504 0.034650247 0.026195934 0.082349809 -0.0045950008 -235.42504 0 1208300 -235.42505 -235.42505 -0.25979455 -0.038957051 -0.111291 -0.62913561 -235.42505 0 1208400 -235.42505 -235.42505 0.045149726 0.037488085 0.059714611 0.038246482 -235.42505 0 1208500 -235.42505 -235.42505 -0.00081720655 0.016431639 0.019159451 -0.03804271 -235.42505 0 1208600 -235.42505 -235.42505 -0.00037135698 -0.00039686119 -0.00015447494 -0.0005627348 -235.42505 0 1208700 -235.42505 -235.42505 -8.0147162e-07 1.6131327e-07 -1.3768623e-06 -1.1888658e-06 -235.42505 0 1208800 -235.42505 -235.42505 1.8946822e-09 2.6005244e-09 -4.2685608e-11 3.1262079e-09 -235.42505 0 1208816 -235.42505 -235.42505 -5.032879e-09 -1.8394766e-08 -1.4558287e-08 1.7854416e-08 -235.42505 0 Loop time of 17.09 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417289397 -235.425045442 -235.425045442 Force two-norm initial, final = 1.22539 6.74659e-11 Force max component initial, final = 1.1723 4.00925e-11 Final line search alpha, max atom move = 1 4.00925e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.048 | 15.048 | 15.048 | 0.0 | 88.05 Neigh | 0.71418 | 0.71418 | 0.71418 | 0.0 | 4.18 Comm | 0.37379 | 0.37379 | 0.37379 | 0.0 | 2.19 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.0026553 | 0.0026553 | 0.0026553 | 0.0 | 0.02 Other | | 0.9506 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208816 -235.55196 -235.55196 -131.83068 76.666272 62.532542 -534.69087 -235.55196 0 1208900 -235.55974 -235.55974 12.288259 79.756723 -28.219989 -14.671958 -235.55974 0 1209000 -235.55986 -235.55986 -2.4987113 -2.4516069 -1.5728487 -3.4716783 -235.55986 0 1209100 -235.55986 -235.55986 0.56615379 0.98196006 0.99875145 -0.28225015 -235.55986 0 1209200 -235.55986 -235.55986 -0.052395528 -0.32961541 0.049064476 0.12336435 -235.55986 0 1209300 -235.55986 -235.55986 0.062210436 0.087622168 -0.023602711 0.12261185 -235.55986 0 1209400 -235.55986 -235.55986 -0.027758192 -0.19778706 0.013014478 0.10149801 -235.55986 0 1209500 -235.55986 -235.55986 -0.022404241 0.0096997722 0.0083808647 -0.085293359 -235.55986 0 1209600 -235.55986 -235.55986 0.027414956 0.027571276 0.042558899 0.012114692 -235.55986 0 1209700 -235.55986 -235.55986 0.00010555795 0.0001120401 0.00042778978 -0.00022315603 -235.55986 0 1209800 -235.55986 -235.55986 2.523045e-05 -3.1642629e-06 -0.00021683367 0.00029568928 -235.55986 0 1209900 -235.55986 -235.55986 5.5454021e-08 1.7345247e-06 -4.0004014e-06 2.4322387e-06 -235.55986 0 1209991 -235.55986 -235.55986 -3.057762e-09 -3.2894107e-09 -5.8799691e-09 -3.9061088e-12 -235.55986 0 Loop time of 23.8328 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.551964803 -235.559863281 -235.559863281 Force two-norm initial, final = 1.21623 1.83681e-11 Force max component initial, final = 1.16563 1.28134e-11 Final line search alpha, max atom move = 1 1.28134e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 89.06 Neigh | 0.89017 | 0.89017 | 0.89017 | 0.0 | 3.74 Comm | 0.41167 | 0.41167 | 0.41167 | 0.0 | 1.73 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.0034077 | 0.0034077 | 0.0034077 | 0.0 | 0.01 Other | | 1.302 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 135 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 : 1209991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209991 -235.68263 -235.68263 -125.67011 46.346893 81.571738 -504.92896 -235.68263 0 1210000 -235.68747 -235.68747 -73.362483 -43.960521 -56.990776 -119.13615 -235.68747 0 1210100 -235.68966 -235.68966 -2.8500419 43.95219 -14.181682 -38.320634 -235.68966 0 1210200 -235.68988 -235.68988 2.9909374 2.489406 6.8309247 -0.34751856 -235.68988 0 1210300 -235.68989 -235.68989 0.11505466 0.17895895 -0.13193445 0.2981395 -235.68989 0 1210400 -235.68989 -235.68989 0.24821214 0.98568752 0.25841066 -0.49946176 -235.68989 0 1210500 -235.68989 -235.68989 -0.02911967 -0.056625574 -0.069302411 0.038568976 -235.68989 0 1210600 -235.68989 -235.68989 0.10366632 0.096537353 0.0813922 0.13306942 -235.68989 0 1210700 -235.68989 -235.68989 0.044703451 0.21265055 -0.17665159 0.098111394 -235.68989 0 1210800 -235.68989 -235.68989 0.016713185 -0.0050250652 0.037420812 0.017743808 -235.68989 0 1210900 -235.68989 -235.68989 -0.0058510944 -0.0046985877 -0.0078910332 -0.0049636623 -235.68989 0 1210965 -235.68989 -235.68989 -0.017921445 -0.025465596 -0.016613926 -0.011684813 -235.68989 0 Loop time of 20.7095 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.682632434 -235.689893312 -235.689893312 Force two-norm initial, final = 1.14915 7.25801e-05 Force max component initial, final = 1.10031 5.54637e-05 Final line search alpha, max atom move = 1 5.54637e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.319 | 17.319 | 17.319 | 0.0 | 83.63 Neigh | 1.6558 | 1.6558 | 1.6558 | 0.0 | 8.00 Comm | 0.56905 | 0.56905 | 0.56905 | 0.0 | 2.75 Output | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.08 Modify | 0.019054 | 0.019054 | 0.019054 | 0.0 | 0.09 Other | | 1.13 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 236 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210965 -235.80112 -235.80112 -113.57283 5.4792629 103.51233 -449.7101 -235.80112 0 1211000 -235.80661 -235.80661 4.0595072 -4.1581501 48.0352 -31.698528 -235.80661 0 1211100 -235.80697 -235.80697 3.6302235 2.7274875 6.5203616 1.6428213 -235.80697 0 1211200 -235.80697 -235.80697 -0.80711544 -1.8905501 0.94634711 -1.4771433 -235.80697 0 1211300 -235.80698 -235.80698 0.69857561 -0.17139732 0.51073069 1.7563934 -235.80698 0 1211400 -235.80698 -235.80698 -0.067322694 -0.09187127 -0.12570382 0.015607005 -235.80698 0 1211500 -235.80698 -235.80698 -0.16723194 -0.12880603 -0.14449723 -0.22839257 -235.80698 0 1211600 -235.80698 -235.80698 0.0070985891 -0.0081044658 0.10697027 -0.07757004 -235.80698 0 1211700 -235.80698 -235.80698 0.016273542 0.043848743 -0.0061241918 0.011096075 -235.80698 0 1211800 -235.80698 -235.80698 0.00089219443 0.01323733 -0.013391105 0.0028303586 -235.80698 0 1211900 -235.80698 -235.80698 -0.013487962 -0.018660009 -0.0055999968 -0.016203881 -235.80698 0 1211942 -235.80698 -235.80698 -0.013003666 -0.0070551529 -0.017996676 -0.013959169 -235.80698 0 Loop time of 20.0384 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.801119372 -235.806977048 -235.806977048 Force two-norm initial, final = 1.0323 6.07098e-05 Force max component initial, final = 0.979625 3.91867e-05 Final line search alpha, max atom move = 1 3.91867e-05 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.672 | 17.672 | 17.672 | 0.0 | 88.19 Neigh | 0.90787 | 0.90787 | 0.90787 | 0.0 | 4.53 Comm | 0.55047 | 0.55047 | 0.55047 | 0.0 | 2.75 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.019067 | 0.019067 | 0.019067 | 0.0 | 0.10 Other | | 0.8888 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211942 -235.89898 -235.89898 -92.804457 -41.874682 127.96728 -364.50597 -235.89898 0 1212000 -235.90278 -235.90278 2.0618071 -6.1585394 37.391365 -25.047404 -235.90278 0 1212100 -235.90291 -235.90291 1.8007738 1.802394 3.4991835 0.10074389 -235.90291 0 1212200 -235.90292 -235.90292 0.4014289 0.3197566 0.10947536 0.77505473 -235.90292 0 1212300 -235.90292 -235.90292 -0.030817982 0.0064702723 0.13067411 -0.22959833 -235.90292 0 1212400 -235.90292 -235.90292 0.16162943 0.1298798 0.2412905 0.11371799 -235.90292 0 1212500 -235.90292 -235.90292 -0.04857345 -0.20212764 -0.039410019 0.095817305 -235.90292 0 1212600 -235.90292 -235.90292 0.025329091 -0.11226423 0.088210153 0.10004135 -235.90292 0 1212700 -235.90292 -235.90292 0.00014773517 0.0004367507 0.0008721951 -0.0008657403 -235.90292 0 1212800 -235.90292 -235.90292 3.9183419e-05 2.9421538e-05 4.1092441e-05 4.7036277e-05 -235.90292 0 1212900 -235.90292 -235.90292 5.3086281e-09 1.7080832e-08 -7.2818883e-09 6.1269403e-09 -235.90292 0 1213000 -235.90292 -235.90292 -1.6030003e-09 -5.4041582e-09 2.2873347e-09 -1.6921773e-09 -235.90292 0 1213029 -235.90292 -235.90292 7.3952199e-11 8.146466e-10 2.1242582e-09 -2.7170483e-09 -235.90292 0 Loop time of 21.8682 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.898975281 -235.902920607 -235.902920607 Force two-norm initial, final = 0.867852 8.06145e-12 Force max component initial, final = 0.793775 5.91793e-12 Final line search alpha, max atom move = 1 5.91793e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 89.62 Neigh | 0.68276 | 0.68276 | 0.68276 | 0.0 | 3.12 Comm | 0.51723 | 0.51723 | 0.51723 | 0.0 | 2.37 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.019307 | 0.019307 | 0.019307 | 0.0 | 0.09 Other | | 1.049 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213029 -235.96914 -235.96914 -66.426475 -92.353749 150.98575 -257.91143 -235.96914 0 1213100 -235.97114 -235.97114 7.6122145 6.0292458 10.67757 6.1298279 -235.97114 0 1213200 -235.97119 -235.97119 -1.9081553 3.8836259 -8.2889495 -1.3191423 -235.97119 0 1213300 -235.97119 -235.97119 -0.66432918 -1.1819731 -0.1006731 -0.71034131 -235.97119 0 1213400 -235.97119 -235.97119 0.2897612 0.49806566 -0.14079872 0.51201667 -235.97119 0 1213500 -235.97119 -235.97119 0.10419241 0.081348179 0.167942 0.063287049 -235.97119 0 1213600 -235.97119 -235.97119 -0.078360072 -0.059985032 0.062519017 -0.2376142 -235.97119 0 1213700 -235.97119 -235.97119 -0.052012607 -0.071836457 -0.13182858 0.047627216 -235.97119 0 1213800 -235.97119 -235.97119 -0.0030860833 -0.026912979 0.100504 -0.082849276 -235.97119 0 1213900 -235.97119 -235.97119 0.13288931 0.0013687379 0.15341796 0.24388124 -235.97119 0 1214000 -235.97119 -235.97119 0.00012470579 0.0019033869 0.0011853197 -0.0027145892 -235.97119 0 1214100 -235.97119 -235.97119 -0.0012142615 -0.0012702669 -0.0011462458 -0.0012262719 -235.97119 0 1214157 -235.97119 -235.97119 6.8172291e-10 1.5333345e-08 2.3662695e-08 -3.6950871e-08 -235.97119 0 Loop time of 23.3403 on 1 procs for 1128 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.969140786 -235.971193034 -235.971193034 Force two-norm initial, final = 0.694917 3.44956e-10 Force max component initial, final = 0.561511 8.04587e-11 Final line search alpha, max atom move = 1 8.04587e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.371 | 20.371 | 20.371 | 0.0 | 87.28 Neigh | 1.1847 | 1.1847 | 1.1847 | 0.0 | 5.08 Comm | 0.51318 | 0.51318 | 0.51318 | 0.0 | 2.20 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.019779 | 0.019779 | 0.019779 | 0.0 | 0.08 Other | | 1.251 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214157 -236.00794 -236.00794 -36.764414 -138.99586 169.82839 -141.12577 -236.00794 0 1214200 -236.00861 -236.00861 0.44071043 4.1035279 -5.4710924 2.6896959 -236.00861 0 1214300 -236.00865 -236.00865 0.44548369 0.74103159 0.68136575 -0.085946253 -236.00865 0 1214400 -236.00865 -236.00865 -0.18838661 0.25807152 0.37338265 -1.196614 -236.00865 0 1214500 -236.00865 -236.00865 -0.30888775 -0.2479402 -0.27421304 -0.40451002 -236.00865 0 1214600 -236.00865 -236.00865 -0.060591901 0.040799537 -0.010364127 -0.21221111 -236.00865 0 1214700 -236.00865 -236.00865 -0.088787029 -0.013081508 -0.085229232 -0.16805035 -236.00865 0 1214800 -236.00865 -236.00865 -0.0027403135 0.083512455 0.0098632441 -0.10159664 -236.00865 0 1214900 -236.00865 -236.00865 0.020555209 0.026868785 0.014147834 0.020649008 -236.00865 0 1215000 -236.00865 -236.00865 0.0018223803 0.0020434221 -0.0014430349 0.0048667536 -236.00865 0 1215100 -236.00865 -236.00865 6.4255342e-06 5.6739601e-06 8.6525249e-06 4.9501177e-06 -236.00865 0 1215200 -236.00865 -236.00865 3.2497898e-07 9.3612998e-08 5.054567e-06 -4.1732431e-06 -236.00865 0 1215300 -236.00865 -236.00865 1.1241319e-09 -7.9342257e-10 -3.4164696e-09 7.582288e-09 -236.00865 0 1215400 -236.00865 -236.00865 2.6779588e-09 5.2284187e-09 9.1211902e-10 1.8933388e-09 -236.00865 0 1215447 -236.00865 -236.00865 3.3884717e-10 -9.5624787e-09 1.3194056e-10 1.044708e-08 -236.00865 0 Loop time of 25.5417 on 1 procs for 1290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.007937916 -236.008651429 -236.008651429 Force two-norm initial, final = 0.573253 3.11938e-11 Force max component initial, final = 0.369681 2.27429e-11 Final line search alpha, max atom move = 1 2.27429e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.255 | 23.255 | 23.255 | 0.0 | 91.05 Neigh | 0.31992 | 0.31992 | 0.31992 | 0.0 | 1.25 Comm | 0.42333 | 0.42333 | 0.42333 | 0.0 | 1.66 Output | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.00 Modify | 0.020076 | 0.020076 | 0.020076 | 0.0 | 0.08 Other | | 1.523 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215447 -236.01625 -236.01625 -7.706609 -176.04374 181.56862 -28.644707 -236.01625 0 1215500 -236.01642 -236.01642 -0.37746406 0.12743504 -1.1199129 -0.13991431 -236.01642 0 1215600 -236.01643 -236.01643 0.069067609 -0.088218301 0.71844827 -0.42302714 -236.01643 0 1215700 -236.01643 -236.01643 0.030887195 0.30123364 0.36252757 -0.57109963 -236.01643 0 1215800 -236.01643 -236.01643 0.053621618 2.5685021 0.1804189 -2.5880562 -236.01643 0 1215900 -236.01643 -236.01643 0.012178626 0.1489034 0.10109636 -0.21346388 -236.01643 0 1216000 -236.01643 -236.01643 0.046440542 -0.0054209865 -0.038247206 0.18298982 -236.01643 0 1216100 -236.01643 -236.01643 0.0032374387 0.0045084817 0.004647977 0.00055585725 -236.01643 0 1216200 -236.01643 -236.01643 -0.00071871528 -0.00020903073 -0.00012206554 -0.0018250496 -236.01643 0 1216300 -236.01643 -236.01643 -9.4274728e-08 -9.483043e-08 -1.1012129e-07 -7.7872467e-08 -236.01643 0 1216400 -236.01643 -236.01643 8.2811033e-09 1.1856128e-08 8.7258424e-10 1.2114598e-08 -236.01643 0 1216500 -236.01643 -236.01643 -4.811506e-10 -7.0528238e-10 -2.6895601e-10 -4.692134e-10 -236.01643 0 1216506 -236.01643 -236.01643 5.8416305e-10 1.7751997e-09 -3.2409996e-11 9.6994249e-12 -236.01643 0 Loop time of 20.8505 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.016251441 -236.016426699 -236.016426699 Force two-norm initial, final = 0.554433 4.00674e-12 Force max component initial, final = 0.395201 3.86502e-12 Final line search alpha, max atom move = 1 3.86502e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.972 | 18.972 | 18.972 | 0.0 | 90.99 Neigh | 0.28737 | 0.28737 | 0.28737 | 0.0 | 1.38 Comm | 0.51323 | 0.51323 | 0.51323 | 0.0 | 2.46 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 Modify | 0.0029588 | 0.0029588 | 0.0029588 | 0.0 | 0.01 Other | | 1.075 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1216506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216506 -235.99917 -235.99917 17.093392 -198.82846 184.00828 66.100348 -235.99917 0 1216600 -235.99946 -235.99946 -0.60330656 0.32282958 -2.3156339 0.18288461 -235.99946 0 1216700 -235.99946 -235.99946 -0.52591189 -0.15768707 -1.4538261 0.03377749 -235.99946 0 1216800 -235.99946 -235.99946 -0.12853528 -0.074511621 -0.77168502 0.46059079 -235.99946 0 1216900 -235.99947 -235.99947 -0.224523 -0.35048252 -0.11126333 -0.21182315 -235.99947 0 1217000 -235.99947 -235.99947 -0.0072340347 -0.023168366 0.033573297 -0.032107035 -235.99947 0 1217100 -235.99947 -235.99947 0.017906104 -0.00046948643 -0.0062001013 0.060387898 -235.99947 0 1217200 -235.99947 -235.99947 -0.02023061 -0.010700928 -0.027197137 -0.022793766 -235.99947 0 1217205 -235.99947 -235.99947 0.013623708 0.014656159 0.0043938825 0.021821083 -235.99947 0 Loop time of 14.0329 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.99917447 -235.999465076 -235.999465076 Force two-norm initial, final = 0.608121 6.86832e-05 Force max component initial, final = 0.432761 4.74935e-05 Final line search alpha, max atom move = 1 4.74935e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 90.46 Neigh | 0.32543 | 0.32543 | 0.32543 | 0.0 | 2.32 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 1.42 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.02 Other | | 0.8106 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217205 -235.96442 -235.96442 34.631171 -205.70326 176.79577 132.801 -235.96442 0 1217300 -235.96506 -235.96506 0.069276343 -0.097295271 -0.038823144 0.34394744 -235.96506 0 1217400 -235.96507 -235.96507 0.25483082 0.1522034 0.74547929 -0.13319024 -235.96507 0 1217500 -235.96507 -235.96507 0.24810224 -0.18657698 0.35881985 0.57206386 -235.96507 0 1217600 -235.96507 -235.96507 -0.015561519 0.14230558 0.086750305 -0.27574044 -235.96507 0 1217700 -235.96507 -235.96507 0.038289673 0.047739864 0.069229948 -0.002100792 -235.96507 0 1217800 -235.96507 -235.96507 -0.0004097359 -0.00061767636 -0.00034555227 -0.00026597908 -235.96507 0 1217900 -235.96507 -235.96507 0.00097314564 0.00083915471 0.0013454262 0.00073485603 -235.96507 0 1218000 -235.96507 -235.96507 -3.2778332e-11 -4.0350043e-08 -3.9985382e-08 8.023709e-08 -235.96507 0 1218046 -235.96507 -235.96507 7.8742828e-11 7.5220108e-09 -2.8664845e-09 -4.4192979e-09 -235.96507 0 Loop time of 16.7316 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.964416948 -235.965066129 -235.965066129 Force two-norm initial, final = 0.66134 2.60142e-11 Force max component initial, final = 0.447748 1.63802e-11 Final line search alpha, max atom move = 1 1.63802e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.126 | 15.126 | 15.126 | 0.0 | 90.40 Neigh | 0.36469 | 0.36469 | 0.36469 | 0.0 | 2.18 Comm | 0.30424 | 0.30424 | 0.30424 | 0.0 | 1.82 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0025806 | 0.0025806 | 0.0025806 | 0.0 | 0.02 Other | | 0.9336 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218046 -235.92022 -235.92022 45.57989 -197.45938 161.40461 172.79444 -235.92022 0 1218100 -235.92112 -235.92112 4.4429626 12.557113 -0.13910927 0.91088376 -235.92112 0 1218200 -235.92117 -235.92117 1.4214131 7.9726405 -9.4066764 5.6982752 -235.92117 0 1218300 -235.92117 -235.92117 0.09754556 0.15056297 0.2231896 -0.081115896 -235.92117 0 1218400 -235.92117 -235.92117 -0.11349986 -0.12561199 -0.095439546 -0.11944803 -235.92117 0 1218500 -235.92117 -235.92117 0.027918468 0.041753665 0.052670276 -0.010668538 -235.92117 0 1218600 -235.92117 -235.92117 -0.0032089862 -0.0033373284 -0.0030845603 -0.0032050699 -235.92117 0 1218700 -235.92117 -235.92117 0.00075268803 0.00048449701 0.0006579328 0.0011156343 -235.92117 0 1218800 -235.92117 -235.92117 -3.2021561e-06 0.00041155347 -0.00045864971 3.7489767e-05 -235.92117 0 1218831 -235.92117 -235.92117 6.2220048e-09 2.5550622e-07 -2.7183705e-07 3.4996851e-08 -235.92117 0 Loop time of 15.8587 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.920224713 -235.921167318 -235.921167318 Force two-norm initial, final = 0.676889 9.45181e-10 Force max component initial, final = 0.429839 5.91666e-10 Final line search alpha, max atom move = 1 5.91666e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.071 | 14.071 | 14.071 | 0.0 | 88.72 Neigh | 0.66518 | 0.66518 | 0.66518 | 0.0 | 4.19 Comm | 0.33111 | 0.33111 | 0.33111 | 0.0 | 2.09 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 0.01 Other | | 0.7892 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218831 -235.87409 -235.87409 47.59948 -177.17947 139.04352 180.93439 -235.87409 0 1218900 -235.87506 -235.87506 7.1966582 11.821676 5.2078781 4.5604202 -235.87506 0 1219000 -235.87507 -235.87507 0.22289739 -0.062994992 0.17607048 0.55561669 -235.87507 0 1219100 -235.87507 -235.87507 0.00012481205 0.29928834 -0.16733565 -0.13157825 -235.87507 0 1219200 -235.87507 -235.87507 0.047960838 0.079846227 0.071355313 -0.0073190258 -235.87507 0 1219300 -235.87507 -235.87507 0.016456612 0.014723775 -0.012635447 0.047281507 -235.87507 0 1219400 -235.87507 -235.87507 -0.0014012677 -0.01019633 -0.004687056 0.010679582 -235.87507 0 1219500 -235.87507 -235.87507 -0.00086384724 -0.00035981831 -0.00093003487 -0.0013016885 -235.87507 0 1219579 -235.87507 -235.87507 -4.3956833e-05 2.2390105e-06 -9.2719629e-05 -4.1389882e-05 -235.87507 0 Loop time of 15.0303 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.874085557 -235.875074037 -235.875074037 Force two-norm initial, final = 0.636331 2.3437e-07 Force max component initial, final = 0.393909 2.01841e-07 Final line search alpha, max atom move = 1 2.01841e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 88.10 Neigh | 0.52829 | 0.52829 | 0.52829 | 0.0 | 3.51 Comm | 0.41665 | 0.41665 | 0.41665 | 0.0 | 2.77 Output | 0.016628 | 0.016628 | 0.016628 | 0.0 | 0.11 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 0.8248 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1219579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219579 -235.832 -235.832 43.731725 -147.29105 112.42579 166.06044 -235.832 0 1219600 -235.83271 -235.83271 1.7045208 2.7397241 4.1369539 -1.7631157 -235.83271 0 1219700 -235.83281 -235.83281 -0.71767151 0.074631754 -1.0960786 -1.1315677 -235.83281 0 1219800 -235.83282 -235.83282 -0.17997175 0.21271784 -0.46767568 -0.2849574 -235.83282 0 1219900 -235.83282 -235.83282 -0.082331038 -0.082339759 0.093283376 -0.25793673 -235.83282 0 1220000 -235.83282 -235.83282 0.066620585 0.066808665 0.1197132 0.013339887 -235.83282 0 1220100 -235.83282 -235.83282 0.002150079 0.0020648247 0.0018796848 0.0025057275 -235.83282 0 1220200 -235.83282 -235.83282 2.8975818e-05 -2.8514818e-05 5.8513898e-05 5.6928375e-05 -235.83282 0 1220300 -235.83282 -235.83282 1.6440759e-08 -1.5116668e-06 2.8431736e-07 1.2766717e-06 -235.83282 0 1220400 -235.83282 -235.83282 9.8309063e-09 5.6601503e-09 1.9175484e-08 4.6570845e-09 -235.83282 0 1220500 -235.83282 -235.83282 -3.6800333e-08 -2.0878866e-08 -5.4930369e-08 -3.4591763e-08 -235.83282 0 1220506 -235.83282 -235.83282 -3.1986434e-08 -5.0489079e-08 -2.5201161e-08 -2.0269064e-08 -235.83282 0 Loop time of 18.485 on 1 procs for 927 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.832003718 -235.832816276 -235.832816276 Force two-norm initial, final = 0.548949 1.40484e-10 Force max component initial, final = 0.361568 1.09968e-10 Final line search alpha, max atom move = 1 1.09968e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.429 | 16.429 | 16.429 | 0.0 | 88.88 Neigh | 0.5806 | 0.5806 | 0.5806 | 0.0 | 3.14 Comm | 0.37707 | 0.37707 | 0.37707 | 0.0 | 2.04 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.019008 | 0.019008 | 0.019008 | 0.0 | 0.10 Other | | 1.079 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 66 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 : 1220506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220506 -235.79837 -235.79837 35.032852 -111.62092 83.14988 133.5696 -235.79837 0 1220600 -235.79889 -235.79889 1.2156625 1.2318702 2.367108 0.04800938 -235.79889 0 1220700 -235.79889 -235.79889 -0.48194583 -0.84095485 -0.034178746 -0.57070391 -235.79889 0 1220800 -235.79889 -235.79889 -0.0092847927 -0.021306239 0.17807503 -0.18462317 -235.79889 0 1220900 -235.79889 -235.79889 0.00055960194 0.0031731351 6.9611456e-05 -0.0015639407 -235.79889 0 1221000 -235.79889 -235.79889 1.686347e-06 -2.2696576e-06 1.1034033e-05 -3.7053347e-06 -235.79889 0 1221100 -235.79889 -235.79889 -8.1456914e-08 -3.4690202e-07 -5.4684512e-07 6.4937639e-07 -235.79889 0 1221200 -235.79889 -235.79889 -7.296514e-08 -1.2106703e-07 -3.3806007e-08 -6.4022383e-08 -235.79889 0 1221226 -235.79889 -235.79889 4.4173837e-09 4.7401631e-09 1.0922206e-08 -2.4102177e-09 -235.79889 0 Loop time of 14.2372 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.798368615 -235.798888756 -235.798888756 Force two-norm initial, final = 0.426058 3.2699e-11 Force max component initial, final = 0.290856 2.37834e-11 Final line search alpha, max atom move = 1 2.37834e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.69 | 12.69 | 12.69 | 0.0 | 89.13 Neigh | 0.45399 | 0.45399 | 0.45399 | 0.0 | 3.19 Comm | 0.3219 | 0.3219 | 0.3219 | 0.0 | 2.26 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.01 Other | | 0.7689 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1221226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221226 -235.77609 -235.77609 23.217577 -71.572655 52.542242 88.683145 -235.77609 0 1221300 -235.77631 -235.77631 -1.5947174 0.16194752 -5.4021683 0.45606872 -235.77631 0 1221400 -235.77632 -235.77632 -0.78287085 -0.13648136 -1.3116325 -0.90049865 -235.77632 0 1221500 -235.77632 -235.77632 0.043126155 1.0575022 -0.43445942 -0.49366435 -235.77632 0 1221600 -235.77632 -235.77632 -0.18295188 0.062112366 -0.3595076 -0.2514604 -235.77632 0 1221700 -235.77632 -235.77632 -0.027320257 0.011440498 -0.033427953 -0.059973316 -235.77632 0 1221800 -235.77632 -235.77632 0.03577637 0.021466185 0.078325473 0.0075374523 -235.77632 0 1221900 -235.77632 -235.77632 0.0056336325 -0.0048122727 -0.0066296116 0.028342782 -235.77632 0 1222000 -235.77632 -235.77632 -2.4278583e-05 4.433986e-05 4.1927917e-05 -0.00015910353 -235.77632 0 1222100 -235.77632 -235.77632 7.6200598e-08 7.0910033e-08 5.8911048e-08 9.8780713e-08 -235.77632 0 1222154 -235.77632 -235.77632 -1.053993e-08 -1.0083012e-08 -5.3605052e-09 -1.6176274e-08 -235.77632 0 Loop time of 18.0569 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.776086805 -235.776318545 -235.776318545 Force two-norm initial, final = 0.277403 4.40348e-11 Force max component initial, final = 0.19313 3.52266e-11 Final line search alpha, max atom move = 1 3.52266e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.509 | 16.509 | 16.509 | 0.0 | 91.43 Neigh | 0.18979 | 0.18979 | 0.18979 | 0.0 | 1.05 Comm | 0.3351 | 0.3351 | 0.3351 | 0.0 | 1.86 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.002383 | 0.002383 | 0.002383 | 0.0 | 0.01 Other | | 1.02 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1222154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222154 -235.76687 -235.76687 9.294743 -29.49674 21.214711 36.166258 -235.76687 0 1222200 -235.76692 -235.76692 3.0053651 4.5432122 2.9518727 1.5210106 -235.76692 0 1222300 -235.76692 -235.76692 0.62324653 0.30802633 0.64603541 0.91567786 -235.76692 0 1222400 -235.76692 -235.76692 0.0078939726 -0.045498588 0.050004852 0.019175654 -235.76692 0 1222500 -235.76692 -235.76692 0.002468705 -0.0063651987 0.03436516 -0.020593846 -235.76692 0 1222600 -235.76692 -235.76692 0.002126291 -0.00058439078 0.0048881387 0.0020751251 -235.76692 0 1222700 -235.76692 -235.76692 3.3869237e-06 1.2104412e-06 -2.7541512e-06 1.1704481e-05 -235.76692 0 1222800 -235.76692 -235.76692 -1.9606671e-08 -1.3832285e-06 7.5796044e-07 5.6644805e-07 -235.76692 0 1222900 -235.76692 -235.76692 -3.4239816e-09 4.9872468e-08 -1.4225676e-08 -4.5918737e-08 -235.76692 0 1222984 -235.76692 -235.76692 5.0774317e-09 2.3782694e-09 9.9425255e-10 1.1859773e-08 -235.76692 0 Loop time of 16.2426 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.76687461 -235.766919784 -235.766919784 Force two-norm initial, final = 0.113632 3.9306e-11 Force max component initial, final = 0.0787658 2.58288e-11 Final line search alpha, max atom move = 1 2.58288e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.878 | 14.878 | 14.878 | 0.0 | 91.60 Neigh | 0.18014 | 0.18014 | 0.18014 | 0.0 | 1.11 Comm | 0.31173 | 0.31173 | 0.31173 | 0.0 | 1.92 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.02 Other | | 0.8703 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222984 -235.77137 -235.77137 -4.7256411 13.446329 -9.812246 -17.811006 -235.77137 0 1223000 -235.77138 -235.77138 0.63261765 1.1422921 1.0364142 -0.28085329 -235.77138 0 1223100 -235.77138 -235.77138 -0.029329947 -0.057366159 -0.023898015 -0.0067256675 -235.77138 0 1223200 -235.77138 -235.77138 -0.26319605 -0.40127375 -0.18551654 -0.20279785 -235.77138 0 1223300 -235.77138 -235.77138 -0.03320449 -0.0006051768 0.0030918427 -0.10210014 -235.77138 0 1223345 -235.77138 -235.77138 0.03544544 0.053905619 0.011281468 0.041149235 -235.77138 0 Loop time of 7.12785 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.77136925 -235.771384303 -235.771384303 Force two-norm initial, final = 0.0544565 0.000164383 Force max component initial, final = 0.0387912 0.000117399 Final line search alpha, max atom move = 1 0.000117399 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.562 | 6.562 | 6.562 | 0.0 | 92.06 Neigh | 0.073077 | 0.073077 | 0.073077 | 0.0 | 1.03 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 1.79 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.02 Other | | 0.3638 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1223345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223345 -235.78924 -235.78924 -18.10947 55.498796 -39.990914 -69.836293 -235.78924 0 1223400 -235.78938 -235.78938 0.27776567 0.015930638 0.55482171 0.26254467 -235.78938 0 1223500 -235.78939 -235.78939 0.034513471 -0.20328254 0.062746035 0.24407692 -235.78939 0 1223600 -235.78939 -235.78939 -0.21025338 -0.37626958 -0.24192008 -0.012570489 -235.78939 0 1223700 -235.78939 -235.78939 0.081221138 0.081568617 0.07898188 0.083112915 -235.78939 0 1223800 -235.78939 -235.78939 8.3641632e-05 -0.00093398696 0.0017451315 -0.00056021963 -235.78939 0 1223900 -235.78939 -235.78939 8.383896e-08 1.9288657e-06 1.587376e-06 -3.2647248e-06 -235.78939 0 1224000 -235.78939 -235.78939 -1.0736288e-08 -8.2361842e-09 -3.2748922e-09 -2.0697787e-08 -235.78939 0 1224067 -235.78939 -235.78939 -2.0920352e-08 -2.8342033e-08 -2.4281449e-09 -3.1990879e-08 -235.78939 0 Loop time of 14.0999 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 = -235.789241403 -235.789388343 -235.789388343 Force two-norm initial, final = 0.216171 9.43785e-11 Force max component initial, final = 0.152097 6.96752e-11 Final line search alpha, max atom move = 1 6.96752e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.741 | 12.741 | 12.741 | 0.0 | 90.36 Neigh | 0.18801 | 0.18801 | 0.18801 | 0.0 | 1.33 Comm | 0.2788 | 0.2788 | 0.2788 | 0.0 | 1.98 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.01 Other | | 0.8896 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1224067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224067 -235.81914 -235.81914 -30.336229 94.960626 -69.736922 -116.23239 -235.81914 0 1224100 -235.81951 -235.81951 -15.434096 -13.510717 -12.563212 -20.228359 -235.81951 0 1224200 -235.81953 -235.81953 -1.2856725 0.67076448 -2.4895061 -2.0382758 -235.81953 0 1224300 -235.81954 -235.81954 -0.50393971 -0.49739819 0.32728027 -1.3417012 -235.81954 0 1224400 -235.81954 -235.81954 0.2989098 0.761864 0.16214392 -0.027278507 -235.81954 0 1224500 -235.81954 -235.81954 -0.0058025084 -0.2321185 -0.012685005 0.22739598 -235.81954 0 1224600 -235.81954 -235.81954 0.023717608 0.089506334 0.073667974 -0.092021483 -235.81954 0 1224687 -235.81954 -235.81954 0.02683157 0.016946889 0.0059728817 0.05757494 -235.81954 0 Loop time of 12.3558 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819135641 -235.819537596 -235.819537596 Force two-norm initial, final = 0.36564 0.000137495 Force max component initial, final = 0.253131 0.000125393 Final line search alpha, max atom move = 1 0.000125393 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 89.58 Neigh | 0.46111 | 0.46111 | 0.46111 | 0.0 | 3.73 Comm | 0.22124 | 0.22124 | 0.22124 | 0.0 | 1.79 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.6026 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224687 -235.85856 -235.85856 -40.410181 129.79382 -98.573114 -152.45125 -235.85856 0 1224700 -235.85911 -235.85911 -4.2842379 -12.661866 7.3924903 -7.5833375 -235.85911 0 1224800 -235.85924 -235.85924 2.4500595 3.6321898 3.395252 0.32273669 -235.85924 0 1224900 -235.85925 -235.85925 -2.2193617 -2.0840011 -2.0753561 -2.4987277 -235.85925 0 1225000 -235.85926 -235.85926 -0.22682418 -1.0017923 -0.048148236 0.36946797 -235.85926 0 1225100 -235.85926 -235.85926 0.045865103 -0.00087970896 0.065673675 0.072801342 -235.85926 0 1225200 -235.85926 -235.85926 0.049980168 0.050584879 0.087424767 0.011930857 -235.85926 0 1225300 -235.85926 -235.85926 0.00026868527 0.0021350653 0.0051660846 -0.0064950941 -235.85926 0 1225400 -235.85926 -235.85926 -2.2773161e-06 -1.0910726e-05 -1.0662914e-05 1.4741692e-05 -235.85926 0 1225495 -235.85926 -235.85926 2.1238269e-08 2.1545629e-08 1.6144926e-08 2.6024251e-08 -235.85926 0 Loop time of 16.6238 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.858558124 -235.859257087 -235.859257087 Force two-norm initial, final = 0.492594 9.24748e-11 Force max component initial, final = 0.331983 5.66752e-11 Final line search alpha, max atom move = 1 5.66752e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 85.15 Neigh | 1.0526 | 1.0526 | 1.0526 | 0.0 | 6.33 Comm | 0.47806 | 0.47806 | 0.47806 | 0.0 | 2.88 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.018404 | 0.018404 | 0.018404 | 0.0 | 0.11 Other | | 0.9197 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 161 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 : 1225495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225495 -235.9037 -235.9037 -45.042283 161.75471 -124.61508 -172.26647 -235.9037 0 1225500 -235.90427 -235.90427 -90.729162 -32.849765 -183.20026 -56.137466 -235.90427 0 1225600 -235.90462 -235.90462 -0.1417757 -4.3462405 -2.6556938 6.5766072 -235.90462 0 1225700 -235.90462 -235.90462 -0.38040606 -0.46537692 -0.90824064 0.23239937 -235.90462 0 1225800 -235.90462 -235.90462 0.10848283 -0.14826275 0.40944586 0.064265375 -235.90462 0 1225900 -235.90462 -235.90462 -0.0056188038 -0.0068059005 -0.010859726 0.00080921534 -235.90462 0 1226000 -235.90462 -235.90462 -0.064490856 -0.039738591 -0.062481252 -0.091252726 -235.90462 0 1226100 -235.90462 -235.90462 0.01487267 0.013956612 0.015252543 0.015408855 -235.90462 0 1226200 -235.90462 -235.90462 -0.002599472 0.0053761728 -0.013399322 0.00022473319 -235.90462 0 1226300 -235.90462 -235.90462 -0.00074089422 -0.00017980923 -0.0016099477 -0.00043292572 -235.90462 0 1226400 -235.90462 -235.90462 -0.00018749643 -0.0016003421 -0.00070641647 0.0017442693 -235.90462 0 1226500 -235.90462 -235.90462 -2.9216829e-06 -4.6514175e-06 -3.9334036e-06 -1.8022766e-07 -235.90462 0 1226526 -235.90462 -235.90462 -4.6419824e-06 -6.8869234e-06 -4.8088874e-05 4.104985e-05 -235.90462 0 Loop time of 20.3602 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.903701242 -235.904622437 -235.904622437 Force two-norm initial, final = 0.588827 1.3943e-07 Force max component initial, final = 0.375095 1.04716e-07 Final line search alpha, max atom move = 1 1.04716e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 89.10 Neigh | 0.56976 | 0.56976 | 0.56976 | 0.0 | 2.80 Comm | 0.39728 | 0.39728 | 0.39728 | 0.0 | 1.95 Output | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.00 Modify | 0.019222 | 0.019222 | 0.019222 | 0.0 | 0.09 Other | | 1.232 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226526 -235.94922 -235.94922 -44.911542 184.77588 -147.79573 -171.71477 -235.94922 0 1226600 -235.95017 -235.95017 -4.6452977 -8.5744766 -4.379226 -0.98219053 -235.95017 0 1226700 -235.95018 -235.95018 -0.76399755 -0.21381999 -0.88489031 -1.1932823 -235.95018 0 1226800 -235.95018 -235.95018 -0.11340418 -0.58361572 0.19469668 0.04870649 -235.95018 0 1226900 -235.95018 -235.95018 0.00093458746 0.010530414 -0.019977761 0.01225111 -235.95018 0 1227000 -235.95018 -235.95018 -0.0047161013 -0.006689626 -0.0021261264 -0.0053325513 -235.95018 0 1227100 -235.95018 -235.95018 -1.1817966e-05 -5.6568599e-05 4.4699528e-05 -2.3584828e-05 -235.95018 0 1227125 -235.95018 -235.95018 3.6954448e-06 9.1965312e-06 -6.5409585e-05 6.7299388e-05 -235.95018 0 Loop time of 12.175 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.949223 -235.950184403 -235.950184403 Force two-norm initial, final = 0.64307 2.06032e-07 Force max component initial, final = 0.402288 1.46535e-07 Final line search alpha, max atom move = 1 1.46535e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.471 | 10.471 | 10.471 | 0.0 | 86.01 Neigh | 0.71086 | 0.71086 | 0.71086 | 0.0 | 5.84 Comm | 0.26833 | 0.26833 | 0.26833 | 0.0 | 2.20 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.01 Other | | 0.7227 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1227125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227125 -235.98831 -235.98831 -37.890925 198.03102 -166.53443 -145.16937 -235.98831 0 1227200 -235.98905 -235.98905 -0.47535624 0.73867788 -1.9969533 -0.16779327 -235.98905 0 1227300 -235.98907 -235.98907 3.6089651 5.6688277 -0.96854267 6.1266102 -235.98907 0 1227400 -235.98907 -235.98907 0.010742884 -0.24778645 0.20837658 0.071638527 -235.98907 0 1227500 -235.98907 -235.98907 0.046828579 0.063767597 0.045929183 0.030788957 -235.98907 0 1227600 -235.98907 -235.98907 -0.010563572 -0.019797883 -0.02366823 0.011775396 -235.98907 0 1227700 -235.98907 -235.98907 0.005352396 0.01245689 0.0040530209 -0.00045272302 -235.98907 0 1227800 -235.98907 -235.98907 -0.0025847531 -0.0016506847 -0.0037543479 -0.0023492268 -235.98907 0 1227900 -235.98907 -235.98907 -1.6674202e-05 -4.8586174e-06 -4.0519071e-05 -4.6449162e-06 -235.98907 0 1228000 -235.98907 -235.98907 3.3267437e-08 5.2812923e-09 3.0211974e-09 9.1499821e-08 -235.98907 0 1228100 -235.98907 -235.98907 -1.195415e-08 -9.5880291e-09 -2.4126991e-08 -2.1474293e-09 -235.98907 0 1228103 -235.98907 -235.98907 -2.6698428e-09 9.3178187e-10 -5.5385365e-09 -3.4027737e-09 -235.98907 0 Loop time of 19.0619 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.988309767 -235.989067558 -235.989067558 Force two-norm initial, final = 0.650626 1.52818e-11 Force max component initial, final = 0.431098 1.20592e-11 Final line search alpha, max atom move = 1 1.20592e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 90.35 Neigh | 0.42515 | 0.42515 | 0.42515 | 0.0 | 2.23 Comm | 0.42207 | 0.42207 | 0.42207 | 0.0 | 2.21 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0024292 | 0.0024292 | 0.0024292 | 0.0 | 0.01 Other | | 0.9895 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228103 -236.01301 -236.01301 -23.672089 199.41125 -178.89709 -91.530427 -236.01301 0 1228200 -236.01341 -236.01341 0.94775507 0.46974981 0.80495589 1.5685595 -236.01341 0 1228300 -236.01341 -236.01341 0.016732793 0.056606833 -0.53528179 0.52887333 -236.01341 0 1228400 -236.01341 -236.01341 -0.17844387 -0.65161691 0.10256685 0.013718436 -236.01341 0 1228500 -236.01341 -236.01341 -0.013670119 -0.054417827 -0.0039500175 0.017357488 -236.01341 0 1228600 -236.01341 -236.01341 0.0014246886 0.048821784 -0.01165124 -0.032896479 -236.01341 0 1228700 -236.01341 -236.01341 -0.012709019 -0.0069876321 -0.015561633 -0.015577793 -236.01341 0 1228773 -236.01341 -236.01341 0.0076389638 0.01572549 0.0060490421 0.0011423598 -236.01341 0 Loop time of 13.1759 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.013011161 -236.0134121 -236.0134121 Force two-norm initial, final = 0.618296 5.07383e-05 Force max component initial, final = 0.434062 3.42156e-05 Final line search alpha, max atom move = 1 3.42156e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.907 | 11.907 | 11.907 | 0.0 | 90.37 Neigh | 0.32136 | 0.32136 | 0.32136 | 0.0 | 2.44 Comm | 0.17021 | 0.17021 | 0.17021 | 0.0 | 1.29 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.01 Other | | 0.7747 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1228773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228773 -236.01531 -236.01531 -1.8369215 185.82482 -183.27703 -8.0585533 -236.01531 0 1228800 -236.01547 -236.01547 0.18186939 0.37303343 1.2848768 -1.112302 -236.01547 0 1228900 -236.01548 -236.01548 -0.53779961 -0.45550013 -0.097346144 -1.0605526 -236.01548 0 1229000 -236.01548 -236.01548 0.34527941 0.041778721 1.0242656 -0.030206073 -236.01548 0 1229100 -236.01548 -236.01548 -0.61055132 -0.81024846 -0.56157388 -0.45983163 -236.01548 0 1229200 -236.01548 -236.01548 -0.060372713 0.19309481 -0.54926422 0.17505128 -236.01548 0 1229300 -236.01548 -236.01548 0.018069055 -0.024050026 0.11831558 -0.040058395 -236.01548 0 1229400 -236.01548 -236.01548 0.00091846257 -0.018061738 0.015626524 0.005190602 -236.01548 0 1229500 -236.01548 -236.01548 0.0064115424 0.028223637 -0.0031864848 -0.0058025245 -236.01548 0 1229600 -236.01548 -236.01548 6.2955074e-05 9.0741267e-05 7.5758513e-05 2.2365441e-05 -236.01548 0 1229700 -236.01548 -236.01548 -1.0864778e-08 6.6827758e-08 -7.0763867e-08 -2.8658224e-08 -236.01548 0 1229800 -236.01548 -236.01548 4.6987552e-09 -6.6908594e-09 4.4700142e-09 1.6317111e-08 -236.01548 0 1229859 -236.01548 -236.01548 2.9263064e-10 2.0314962e-09 -1.1917785e-09 3.8174219e-11 -236.01548 0 Loop time of 21.2268 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.01531414 -236.015478862 -236.015478862 Force two-norm initial, final = 0.568578 5.40581e-12 Force max component initial, final = 0.404466 4.42017e-12 Final line search alpha, max atom move = 1 4.42017e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.505 | 19.505 | 19.505 | 0.0 | 91.89 Neigh | 0.20674 | 0.20674 | 0.20674 | 0.0 | 0.97 Comm | 0.40116 | 0.40116 | 0.40116 | 0.0 | 1.89 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.0031924 | 0.0031924 | 0.0031924 | 0.0 | 0.02 Other | | 1.11 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1229859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229859 -235.98881 -235.98881 27.175945 157.63759 -178.79996 102.6902 -235.98881 0 1229900 -235.98922 -235.98922 -1.8484285 1.5542868 1.106721 -8.2062932 -235.98922 0 1230000 -235.98924 -235.98924 0.36020022 -0.014674554 0.037184362 1.0580909 -235.98924 0 1230100 -235.98924 -235.98924 -0.34982503 -0.92207698 0.01654751 -0.14394561 -235.98924 0 1230200 -235.98924 -235.98924 -0.022386467 -0.19660252 0.01023998 0.11920314 -235.98924 0 1230300 -235.98924 -235.98924 -0.11338972 0.012833319 -0.15223544 -0.20076704 -235.98924 0 1230400 -235.98924 -235.98924 -0.029669139 -0.085608484 0.026877768 -0.030276703 -235.98924 0 1230500 -235.98924 -235.98924 0.021896265 0.035406223 0.04088334 -0.010600768 -235.98924 0 1230600 -235.98924 -235.98924 0.037402518 -0.0091272794 0.044881158 0.076453676 -235.98924 0 1230700 -235.98924 -235.98924 0.017012525 0.082431113 -0.0028970196 -0.028496519 -235.98924 0 1230800 -235.98924 -235.98924 -0.034288906 -0.031788434 -0.029317306 -0.041760978 -235.98924 0 1230823 -235.98924 -235.98924 0.016869626 0.00083830647 0.023183267 0.026587305 -235.98924 0 Loop time of 19.365 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.988808101 -235.989242883 -235.989242883 Force two-norm initial, final = 0.567847 8.63436e-05 Force max component initial, final = 0.389168 5.78656e-05 Final line search alpha, max atom move = 1 5.78656e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.272 | 17.272 | 17.272 | 0.0 | 89.19 Neigh | 0.55642 | 0.55642 | 0.55642 | 0.0 | 2.87 Comm | 0.3873 | 0.3873 | 0.3873 | 0.0 | 2.00 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.018915 | 0.018915 | 0.018915 | 0.0 | 0.10 Other | | 1.13 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230823 -235.93055 -235.93055 57.72362 115.35762 -166.23265 224.04589 -235.93055 0 1230900 -235.93204 -235.93204 9.478062 18.616287 14.011754 -4.193855 -235.93204 0 1231000 -235.93207 -235.93207 -0.67277716 0.50750266 -0.67897529 -1.8468588 -235.93207 0 1231100 -235.93208 -235.93208 0.17408786 0.33783902 0.14790247 0.03652208 -235.93208 0 1231200 -235.93208 -235.93208 -0.065421472 -0.50526382 -0.17409209 0.48309149 -235.93208 0 1231300 -235.93208 -235.93208 -0.030255653 0.057330807 -0.13962765 -0.0084701192 -235.93208 0 1231400 -235.93208 -235.93208 -0.042112615 0.085161139 -0.019224854 -0.19227413 -235.93208 0 1231500 -235.93208 -235.93208 0.16241183 0.082775215 0.1052096 0.29925067 -235.93208 0 1231600 -235.93208 -235.93208 0.031428299 -0.022399873 0.018646432 0.09803834 -235.93208 0 1231700 -235.93208 -235.93208 0.023189405 0.013373575 0.075806601 -0.019611961 -235.93208 0 1231800 -235.93208 -235.93208 0.0069704938 0.025626963 0.0068607688 -0.01157625 -235.93208 0 1231900 -235.93208 -235.93208 0.0020116948 0.021127854 0.0084550609 -0.02354783 -235.93208 0 1232000 -235.93208 -235.93208 -0.019262144 -0.0016472979 -0.022769311 -0.033369822 -235.93208 0 1232100 -235.93208 -235.93208 -0.0021726157 -0.0025200421 -0.0097281063 0.0057303015 -235.93208 0 1232200 -235.93208 -235.93208 0.0013247263 0.0014423328 3.7766166e-05 0.00249408 -235.93208 0 1232228 -235.93208 -235.93208 0.00038461535 -3.1036653e-05 -0.00067882802 0.0018637107 -235.93208 0 Loop time of 27.8093 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.93054564 -235.93207526 -235.93207526 Force two-norm initial, final = 0.668442 5.46425e-06 Force max component initial, final = 0.487679 4.05625e-06 Final line search alpha, max atom move = 1 4.05625e-06 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.002 | 25.002 | 25.002 | 0.0 | 89.91 Neigh | 0.55372 | 0.55372 | 0.55372 | 0.0 | 1.99 Comm | 0.59149 | 0.59149 | 0.59149 | 0.0 | 2.13 Output | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.00 Modify | 0.020509 | 0.020509 | 0.020509 | 0.0 | 0.07 Other | | 1.641 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232228 -235.84223 -235.84223 89.350547 65.279057 -146.32282 349.09541 -235.84223 0 1232300 -235.84555 -235.84555 4.9308083 8.9997945 -7.8718278 13.664458 -235.84555 0 1232400 -235.84562 -235.84562 -0.65900582 -2.2080502 3.0214489 -2.7904162 -235.84562 0 1232500 -235.84562 -235.84562 0.070130549 0.66849452 0.022322521 -0.4804254 -235.84562 0 1232600 -235.84562 -235.84562 0.14285513 0.20596681 0.10258281 0.12001578 -235.84562 0 1232700 -235.84562 -235.84562 -0.079030258 -0.03523373 -0.15356687 -0.048290176 -235.84562 0 1232800 -235.84562 -235.84562 0.014851382 -0.11658372 -0.046719435 0.2078573 -235.84562 0 1232900 -235.84562 -235.84562 0.025256057 0.022249708 0.01738499 0.036133473 -235.84562 0 1233000 -235.84562 -235.84562 -0.00034529847 -0.0013849378 -0.0016193621 0.0019684044 -235.84562 0 1233100 -235.84562 -235.84562 2.7220011e-08 2.1952534e-07 3.0816154e-08 -1.6868146e-07 -235.84562 0 1233200 -235.84562 -235.84562 1.1633917e-08 2.0254438e-08 1.2306011e-08 2.3413005e-09 -235.84562 0 1233212 -235.84562 -235.84562 2.5760357e-08 3.7330476e-08 -1.0511227e-08 5.0461822e-08 -235.84562 0 Loop time of 19.6466 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.842231412 -235.845624347 -235.845624347 Force two-norm initial, final = 0.856924 1.39974e-10 Force max component initial, final = 0.759977 1.09836e-10 Final line search alpha, max atom move = 1 1.09836e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.341 | 17.341 | 17.341 | 0.0 | 88.27 Neigh | 0.70178 | 0.70178 | 0.70178 | 0.0 | 3.57 Comm | 0.44448 | 0.44448 | 0.44448 | 0.0 | 2.26 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.0027061 | 0.0027061 | 0.0027061 | 0.0 | 0.01 Other | | 1.156 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1233212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233212 -235.72981 -235.72981 115.97513 12.645366 -123.03982 458.31984 -235.72981 0 1233300 -235.73522 -235.73522 -8.0520499 -4.3935445 -8.0776983 -11.684907 -235.73522 0 1233400 -235.73534 -235.73534 -7.0136664 -9.1001537 -12.188332 0.24748686 -235.73534 0 1233500 -235.73535 -235.73535 0.49407863 0.60203083 0.73962578 0.14057929 -235.73535 0 1233600 -235.73535 -235.73535 0.058959431 0.1336646 0.087568551 -0.044354858 -235.73535 0 1233700 -235.73535 -235.73535 -0.1506522 -0.1295592 -0.16209498 -0.1603024 -235.73535 0 1233800 -235.73535 -235.73535 -0.019034845 -0.035040683 -0.028078342 0.0060144895 -235.73535 0 1233900 -235.73535 -235.73535 0.0080615085 0.0089729583 0.0079322296 0.0072793376 -235.73535 0 1234000 -235.73535 -235.73535 2.9236249e-06 3.1875843e-06 3.212382e-06 2.3709085e-06 -235.73535 0 1234100 -235.73535 -235.73535 -1.6267552e-07 -3.5384102e-07 7.0322769e-09 -1.4121783e-07 -235.73535 0 1234200 -235.73535 -235.73535 3.4691136e-09 6.7355286e-09 1.4074151e-09 2.264397e-09 -235.73535 0 1234207 -235.73535 -235.73535 6.3586576e-10 3.5101705e-11 8.9112981e-10 9.8136576e-10 -235.73535 0 Loop time of 20.3587 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.729808485 -235.735354774 -235.735354774 Force two-norm initial, final = 1.06178 3.1447e-12 Force max component initial, final = 0.997971 2.13645e-12 Final line search alpha, max atom move = 1 2.13645e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.568 | 17.568 | 17.568 | 0.0 | 86.29 Neigh | 1.1395 | 1.1395 | 1.1395 | 0.0 | 5.60 Comm | 0.47362 | 0.47362 | 0.47362 | 0.0 | 2.33 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.00 Modify | 0.002687 | 0.002687 | 0.002687 | 0.0 | 0.01 Other | | 1.175 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234207 -235.6017 -235.6017 134.29009 -35.489923 -99.687952 538.04814 -235.6017 0 1234300 -235.60893 -235.60893 -1.6840397 7.1612481 -6.1621699 -6.0511971 -235.60893 0 1234400 -235.60905 -235.60905 0.19118158 -0.61482635 0.83135787 0.35701323 -235.60905 0 1234500 -235.60906 -235.60906 1.6405002 1.4668813 2.4193878 1.0352315 -235.60906 0 1234600 -235.60906 -235.60906 0.39161946 -0.40678647 0.067953093 1.5136918 -235.60906 0 1234700 -235.60906 -235.60906 -0.015035074 0.029766621 0.0040271244 -0.078898967 -235.60906 0 1234800 -235.60906 -235.60906 -0.010096779 -0.13427259 0.051946727 0.052035531 -235.60906 0 1234900 -235.60906 -235.60906 0.000543983 0.0031364321 -0.0054143629 0.0039098797 -235.60906 0 1234939 -235.60906 -235.60906 -3.1955229e-05 0.00010261809 0.00018439823 -0.00038288201 -235.60906 0 Loop time of 15.0996 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 = -235.601701009 -235.609057419 -235.609057419 Force two-norm initial, final = 1.22721 1.82485e-06 Force max component initial, final = 1.17191 8.33773e-07 Final line search alpha, max atom move = 1 8.33773e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.87 | 12.87 | 12.87 | 0.0 | 85.23 Neigh | 1.0561 | 1.0561 | 1.0561 | 0.0 | 6.99 Comm | 0.30373 | 0.30373 | 0.30373 | 0.0 | 2.01 Output | 0.01662 | 0.01662 | 0.01662 | 0.0 | 0.11 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.01 Other | | 0.8511 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 140 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 : 1234939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234939 -235.46664 -235.46664 144.85193 -73.797032 -77.654479 586.00731 -235.46664 0 1235000 -235.47484 -235.47484 -15.339382 -16.59544 1.1512202 -30.573926 -235.47484 0 1235100 -235.47505 -235.47505 -0.28659809 -0.08153946 0.037079154 -0.81533397 -235.47505 0 1235200 -235.47505 -235.47505 -1.4353365 -1.1773278 -1.1627979 -1.9658837 -235.47505 0 1235300 -235.47506 -235.47506 -0.0088908067 0.0017717005 -0.028286808 -0.0001573131 -235.47506 0 1235400 -235.47506 -235.47506 -0.026263468 0.0085446261 -0.071930086 -0.015404945 -235.47506 0 1235500 -235.47506 -235.47506 -0.02805535 -0.04141312 0.0054011885 -0.048154119 -235.47506 0 1235600 -235.47506 -235.47506 -0.015996875 -0.026150938 0.0060843354 -0.027924023 -235.47506 0 1235700 -235.47506 -235.47506 -0.00010439229 8.4062632e-05 -0.00024056509 -0.00015667441 -235.47506 0 1235800 -235.47506 -235.47506 7.7909038e-05 6.0530051e-05 6.8197291e-05 0.00010499977 -235.47506 0 1235900 -235.47506 -235.47506 4.928553e-08 -3.1474436e-06 1.836486e-06 1.4588142e-06 -235.47506 0 1236000 -235.47506 -235.47506 4.3605792e-09 4.3525675e-09 3.4309514e-09 5.2982187e-09 -235.47506 0 1236069 -235.47506 -235.47506 1.0462436e-09 -2.2293331e-09 1.8713093e-09 3.4967545e-09 -235.47506 0 Loop time of 22.5532 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466644883 -235.475055465 -235.475055465 Force two-norm initial, final = 1.33288 1.5803e-11 Force max component initial, final = 1.27681 7.61733e-12 Final line search alpha, max atom move = 1 7.61733e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.058 | 20.058 | 20.058 | 0.0 | 88.94 Neigh | 0.81814 | 0.81814 | 0.81814 | 0.0 | 3.63 Comm | 0.55896 | 0.55896 | 0.55896 | 0.0 | 2.48 Output | 0.016828 | 0.016828 | 0.016828 | 0.0 | 0.07 Modify | 0.0031233 | 0.0031233 | 0.0031233 | 0.0 | 0.01 Other | | 1.098 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1236069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236069 -235.3323 -235.3323 146.97594 -100.12262 -58.157268 599.20771 -235.3323 0 1236100 -235.34019 -235.34019 -9.5006158 -12.686189 -10.434065 -5.381593 -235.34019 0 1236200 -235.34085 -235.34085 0.73712747 1.9729078 3.3940969 -3.1556223 -235.34085 0 1236300 -235.34086 -235.34086 -0.28982449 1.7326842 -1.6373352 -0.96482243 -235.34086 0 1236400 -235.34086 -235.34086 -0.10400896 -1.1414739 0.89250293 -0.063055941 -235.34086 0 1236500 -235.34086 -235.34086 -0.039229078 -0.03702704 -0.52241957 0.44175938 -235.34086 0 1236600 -235.34086 -235.34086 0.01510945 0.052450955 -0.064818802 0.057696198 -235.34086 0 1236700 -235.34086 -235.34086 0.043754668 0.093812667 -0.0066453195 0.044096656 -235.34086 0 1236800 -235.34086 -235.34086 0.17488034 0.19015675 0.15242112 0.18206316 -235.34086 0 1236823 -235.34086 -235.34086 -0.0044592875 -0.0048307522 -0.004505802 -0.0040413082 -235.34086 0 Loop time of 15.2794 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 = -235.332303984 -235.340858156 -235.340858156 Force two-norm initial, final = 1.36506 2.61973e-05 Force max component initial, final = 1.30608 1.05359e-05 Final line search alpha, max atom move = 1 1.05359e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.33 | 13.33 | 13.33 | 0.0 | 87.24 Neigh | 0.79996 | 0.79996 | 0.79996 | 0.0 | 5.24 Comm | 0.28158 | 0.28158 | 0.28158 | 0.0 | 1.84 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.01 Other | | 0.8657 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 116 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 : 1236823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236823 -235.20456 -235.20456 142.42782 -114.99318 -43.216078 585.49273 -235.20456 0 1236900 -235.21241 -235.21241 -18.068108 -17.67324 -5.4080866 -31.122996 -235.21241 0 1237000 -235.21249 -235.21249 0.55403261 0.026100034 0.94759196 0.68840582 -235.21249 0 1237100 -235.2125 -235.2125 -0.0017571638 -0.017538786 -0.0040133898 0.016280685 -235.2125 0 1237200 -235.2125 -235.2125 0.00042753947 0.0051263576 -0.0078083746 0.0039646355 -235.2125 0 1237300 -235.2125 -235.2125 7.9878688e-08 3.2009408e-06 -4.908195e-06 1.9468902e-06 -235.2125 0 1237400 -235.2125 -235.2125 -9.6423937e-09 2.2423844e-08 1.2237558e-08 -6.3588583e-08 -235.2125 0 1237469 -235.2125 -235.2125 -4.2906725e-09 7.9944252e-09 -5.2838282e-09 -1.5582614e-08 -235.2125 0 Loop time of 13.2074 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 = -235.204557296 -235.212495639 -235.212495639 Force two-norm initial, final = 1.33746 4.02816e-11 Force max component initial, final = 1.2767 3.39741e-11 Final line search alpha, max atom move = 1 3.39741e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.436 | 11.436 | 11.436 | 0.0 | 86.59 Neigh | 0.81258 | 0.81258 | 0.81258 | 0.0 | 6.15 Comm | 0.309 | 0.309 | 0.309 | 0.0 | 2.34 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.01 Other | | 0.6479 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 108 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237469 -235.22777 -235.22777 -15.713629 -0.5125043 19.873749 -66.502132 -235.22777 0 1237500 -235.22788 -235.22788 -1.005839 -1.2249482 2.5751467 -4.3677156 -235.22788 0 1237600 -235.22788 -235.22788 0.060821281 0.13738241 0.12395038 -0.078868949 -235.22788 0 1237700 -235.22788 -235.22788 -0.13249929 -0.15994817 -0.12971998 -0.1078297 -235.22788 0 1237800 -235.22788 -235.22788 -0.089869559 -0.10449629 -0.2032466 0.038134215 -235.22788 0 1237900 -235.22788 -235.22788 0.00039878971 0.0036920344 -0.0019918204 -0.00050384492 -235.22788 0 1238000 -235.22788 -235.22788 2.5376844e-07 -6.7712807e-07 5.4756284e-07 8.9087055e-07 -235.22788 0 1238100 -235.22788 -235.22788 5.3825284e-08 -9.9753296e-08 -2.4376465e-08 2.8560561e-07 -235.22788 0 1238146 -235.22788 -235.22788 1.0378602e-08 -1.6285926e-08 1.7971197e-08 2.9450536e-08 -235.22788 0 Loop time of 13.172 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 = -235.227773049 -235.227883167 -235.227883167 Force two-norm initial, final = 0.155047 8.67623e-11 Force max component initial, final = 0.145071 6.4246e-11 Final line search alpha, max atom move = 1 6.4246e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.012 | 12.012 | 12.012 | 0.0 | 91.20 Neigh | 0.15403 | 0.15403 | 0.15403 | 0.0 | 1.17 Comm | 0.21726 | 0.21726 | 0.21726 | 0.0 | 1.65 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0020182 | 0.0020182 | 0.0020182 | 0.0 | 0.02 Other | | 0.7859 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1238146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238146 -235.10415 -235.10415 130.82772 -120.64419 -28.188479 541.31582 -235.10415 0 1238200 -235.1106 -235.1106 -2.3303031 2.7427606 -4.3614597 -5.3722101 -235.1106 0 1238300 -235.11083 -235.11083 3.1737998 1.9266158 4.02135 3.5734335 -235.11083 0 1238400 -235.11084 -235.11084 0.26674619 0.39014784 0.23262061 0.17747012 -235.11084 0 1238500 -235.11084 -235.11084 -0.065002359 -0.067651596 -0.07410236 -0.053253121 -235.11084 0 1238600 -235.11084 -235.11084 -0.0013645285 -0.0074654776 0.0031674617 0.00020443057 -235.11084 0 1238700 -235.11084 -235.11084 -8.8357558e-05 -0.00012546916 -0.00018460411 4.5000601e-05 -235.11084 0 1238800 -235.11084 -235.11084 -3.0129529e-05 -1.7696975e-05 -5.5875057e-05 -1.6816556e-05 -235.11084 0 1238900 -235.11084 -235.11084 5.1398837e-07 5.6800743e-07 4.814173e-07 4.9254038e-07 -235.11084 0 1238947 -235.11084 -235.11084 -4.9608856e-09 -5.1409434e-09 -4.2439405e-09 -5.497773e-09 -235.11084 0 Loop time of 16.3385 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.104152954 -235.110835992 -235.110835992 Force two-norm initial, final = 1.24102 2.35581e-11 Force max component initial, final = 1.1808 1.19912e-11 Final line search alpha, max atom move = 1 1.19912e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 88.26 Neigh | 0.76576 | 0.76576 | 0.76576 | 0.0 | 4.69 Comm | 0.37228 | 0.37228 | 0.37228 | 0.0 | 2.28 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.01 Other | | 0.7778 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238947 -235.00139 -235.00139 117.43886 -115.99513 -19.55968 487.8714 -235.00139 0 1239000 -235.00652 -235.00652 2.4378693 -4.6070612 5.2662224 6.6544468 -235.00652 0 1239100 -235.00674 -235.00674 1.8558766 -0.61932856 0.89344661 5.2935118 -235.00674 0 1239200 -235.00674 -235.00674 -0.87660602 -0.78364103 -0.21543301 -1.630744 -235.00674 0 1239300 -235.00675 -235.00675 0.5238013 2.2600522 -0.38378655 -0.30486176 -235.00675 0 1239400 -235.00675 -235.00675 -0.0046989417 0.10223695 0.32007406 -0.43640783 -235.00675 0 1239500 -235.00675 -235.00675 -0.002332158 0.0019836308 0.0058262401 -0.014806345 -235.00675 0 1239600 -235.00675 -235.00675 0.0059500017 0.0044458078 0.0037609525 0.0096432449 -235.00675 0 1239700 -235.00675 -235.00675 -0.002685138 -0.0016420409 -0.0018983404 -0.0045150327 -235.00675 0 1239800 -235.00675 -235.00675 1.095337e-07 8.5678641e-08 1.3061849e-07 1.1230398e-07 -235.00675 0 1239808 -235.00675 -235.00675 9.3227047e-08 8.3091102e-08 1.8020679e-08 1.7856936e-07 -235.00675 0 Loop time of 17.4328 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.00139393 -235.00674561 -235.00674561 Force two-norm initial, final = 1.12123 4.36616e-10 Force max component initial, final = 1.06463 3.89641e-10 Final line search alpha, max atom move = 1 3.89641e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.142 | 15.142 | 15.142 | 0.0 | 86.86 Neigh | 0.84174 | 0.84174 | 0.84174 | 0.0 | 4.83 Comm | 0.40913 | 0.40913 | 0.40913 | 0.0 | 2.35 Output | 0.016744 | 0.016744 | 0.016744 | 0.0 | 0.10 Modify | 0.0023363 | 0.0023363 | 0.0023363 | 0.0 | 0.01 Other | | 1.02 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 125 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 : 1239808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239808 -234.91374 -234.91374 101.29051 -105.28556 -13.329252 422.48634 -234.91374 0 1239900 -234.91768 -234.91768 2.5002546 1.4153979 5.4666546 0.61871141 -234.91768 0 1240000 -234.9177 -234.9177 0.28866136 2.3544562 -1.2435373 -0.24493481 -234.9177 0 1240100 -234.9177 -234.9177 -0.25524567 -0.1268751 -0.15483243 -0.48402949 -234.9177 0 1240200 -234.9177 -234.9177 -0.0039670942 0.048220165 0.00043342668 -0.060554874 -234.9177 0 1240300 -234.9177 -234.9177 -0.00041817698 -0.00040402563 -0.00036783832 -0.00048266699 -234.9177 0 1240400 -234.9177 -234.9177 2.0451899e-09 -1.0920361e-07 1.5330839e-07 -3.7969212e-08 -234.9177 0 1240479 -234.9177 -234.9177 -1.2437185e-07 1.2582945e-07 4.2147319e-08 -5.4109231e-07 -234.9177 0 Loop time of 13.5141 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 = -234.913735118 -234.917699385 -234.917699385 Force two-norm initial, final = 0.972957 1.2356e-09 Force max component initial, final = 0.92228 1.18112e-09 Final line search alpha, max atom move = 1 1.18112e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.836 | 11.836 | 11.836 | 0.0 | 87.59 Neigh | 0.61735 | 0.61735 | 0.61735 | 0.0 | 4.57 Comm | 0.32131 | 0.32131 | 0.32131 | 0.0 | 2.38 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.038256 | 0.038256 | 0.038256 | 0.0 | 0.28 Other | | 0.7004 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240479 -234.84227 -234.84227 82.499038 -90.279923 -8.7451078 346.52214 -234.84227 0 1240500 -234.84458 -234.84458 6.8776176 13.859964 5.2409104 1.5319789 -234.84458 0 1240600 -234.84494 -234.84494 1.9805878 1.5894815 2.1155421 2.2367396 -234.84494 0 1240700 -234.84494 -234.84494 0.029291201 0.13916312 -0.2132976 0.16200809 -234.84494 0 1240800 -234.84494 -234.84494 -0.052949358 -0.29888255 0.069467612 0.070566865 -234.84494 0 1240900 -234.84494 -234.84494 0.00057173995 0.0068328542 -0.0042710534 -0.00084658087 -234.84494 0 1241000 -234.84494 -234.84494 1.1845736e-05 4.349532e-05 -1.960916e-05 1.1651047e-05 -234.84494 0 1241100 -234.84494 -234.84494 3.9446973e-08 3.8539954e-08 2.055079e-08 5.9250176e-08 -234.84494 0 1241200 -234.84494 -234.84494 5.4046854e-09 5.0305474e-09 4.576889e-09 6.6066197e-09 -234.84494 0 1241279 -234.84494 -234.84494 1.8969482e-09 2.6120813e-09 2.4942591e-10 2.8293374e-09 -234.84494 0 Loop time of 15.9803 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.842269512 -234.844939972 -234.844939972 Force two-norm initial, final = 0.799991 8.86434e-12 Force max component initial, final = 0.756692 6.17808e-12 Final line search alpha, max atom move = 1 6.17808e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.281 | 14.281 | 14.281 | 0.0 | 89.37 Neigh | 0.50824 | 0.50824 | 0.50824 | 0.0 | 3.18 Comm | 0.39986 | 0.39986 | 0.39986 | 0.0 | 2.50 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.01 Other | | 0.7885 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241279 -234.78764 -234.78764 63.756096 -70.207326 -4.86093 266.33654 -234.78764 0 1241300 -234.78901 -234.78901 2.4315035 2.3306395 -1.4224236 6.3862946 -234.78901 0 1241400 -234.78921 -234.78921 2.69282 1.6705905 1.8551114 4.5527581 -234.78921 0 1241500 -234.78922 -234.78922 -0.25356739 -0.96509844 0.28296056 -0.078564294 -234.78922 0 1241600 -234.78922 -234.78922 -0.069318077 -0.54612279 0.36214903 -0.023980473 -234.78922 0 1241700 -234.78922 -234.78922 -0.015086612 0.24030186 0.20535529 -0.49091698 -234.78922 0 1241800 -234.78922 -234.78922 0.20966333 0.18916996 0.20056676 0.23925326 -234.78922 0 1241900 -234.78922 -234.78922 0.031093017 0.0065313847 0.0048305701 0.081917096 -234.78922 0 1242000 -234.78922 -234.78922 -0.010660574 -0.013148715 0.0049641164 -0.023797124 -234.78922 0 1242100 -234.78922 -234.78922 -1.0062325e-05 -8.5527449e-05 5.7207395e-05 -1.8669201e-06 -234.78922 0 1242200 -234.78922 -234.78922 -9.0858207e-08 -1.1703565e-07 -1.5607577e-07 5.3680558e-10 -234.78922 0 1242276 -234.78922 -234.78922 9.32208e-09 1.7161088e-10 2.7146674e-08 6.4795463e-10 -234.78922 0 Loop time of 19.7211 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.787636648 -234.789216712 -234.789216712 Force two-norm initial, final = 0.615258 8.13765e-11 Force max component initial, final = 0.581748 5.93051e-11 Final line search alpha, max atom move = 1 5.93051e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.597 | 17.597 | 17.597 | 0.0 | 89.23 Neigh | 0.55161 | 0.55161 | 0.55161 | 0.0 | 2.80 Comm | 0.4187 | 0.4187 | 0.4187 | 0.0 | 2.12 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0027449 | 0.0027449 | 0.0027449 | 0.0 | 0.01 Other | | 1.15 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1242276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242276 -234.75013 -234.75013 42.997771 -49.990578 -3.5472581 182.53115 -234.75013 0 1242300 -234.7508 -234.7508 23.161755 12.755851 30.558778 26.170634 -234.7508 0 1242400 -234.75089 -234.75089 -0.32837366 -0.12941698 -0.61839105 -0.23731293 -234.75089 0 1242500 -234.75089 -234.75089 -0.16806983 0.23152728 0.0074188836 -0.74315566 -234.75089 0 1242600 -234.75089 -234.75089 -0.088062464 -0.68279595 0.058349968 0.36025859 -234.75089 0 1242700 -234.75089 -234.75089 -0.058489216 -0.10237089 -0.029467761 -0.043629003 -234.75089 0 1242761 -234.75089 -234.75089 0.0017299363 0.0055597859 -0.010475219 0.010105242 -234.75089 0 Loop time of 9.81859 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.750132961 -234.750886949 -234.750886949 Force two-norm initial, final = 0.42283 3.4795e-05 Force max component initial, final = 0.398779 2.2888e-05 Final line search alpha, max atom move = 1 2.2888e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6008 | 8.6008 | 8.6008 | 0.0 | 87.60 Neigh | 0.50173 | 0.50173 | 0.50173 | 0.0 | 5.11 Comm | 0.23155 | 0.23155 | 0.23155 | 0.0 | 2.36 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.01757 | 0.01757 | 0.01757 | 0.0 | 0.18 Other | | 0.4667 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242761 -234.7299 -234.7299 23.407668 -26.973133 -1.413126 98.609263 -234.7299 0 1242800 -234.73012 -234.73012 1.163168 0.22428126 3.2318357 0.033386902 -234.73012 0 1242900 -234.73013 -234.73013 -0.015379329 -0.3449431 -0.13236784 0.43117295 -234.73013 0 1243000 -234.73013 -234.73013 0.055834695 0.20351084 -0.25232092 0.21631416 -234.73013 0 1243100 -234.73013 -234.73013 -0.2717518 -0.14189251 -0.11105916 -0.56230373 -234.73013 0 1243200 -234.73014 -234.73014 -0.00063677009 -0.00069525698 0.0067263695 -0.0079414228 -234.73014 0 1243255 -234.73014 -234.73014 0.019293672 0.04357327 0.016322304 -0.002014558 -234.73014 0 Loop time of 9.80696 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.729904828 -234.730135003 -234.730135003 Force two-norm initial, final = 0.228588 0.000102022 Force max component initial, final = 0.215464 9.5219e-05 Final line search alpha, max atom move = 1 9.5219e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6885 | 8.6885 | 8.6885 | 0.0 | 88.59 Neigh | 0.29319 | 0.29319 | 0.29319 | 0.0 | 2.99 Comm | 0.22977 | 0.22977 | 0.22977 | 0.0 | 2.34 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.01 Other | | 0.594 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 1243255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243255 -234.72701 -234.72701 3.7128696 -3.5429612 -0.16772796 14.849298 -234.72701 0 1243300 -234.72703 -234.72703 0.10723981 -2.3779228 1.1336136 1.5660285 -234.72703 0 1243400 -234.72703 -234.72703 -0.17945056 -0.04183248 -0.78739701 0.29087782 -234.72703 0 1243500 -234.72703 -234.72703 -0.14821273 -0.081318941 -0.20532112 -0.15799814 -234.72703 0 1243600 -234.72703 -234.72703 0.065240178 0.24817057 -0.038405502 -0.014044531 -234.72703 0 1243700 -234.72703 -234.72703 -0.0036384055 -0.015649225 0.011226794 -0.0064927861 -234.72703 0 1243800 -234.72703 -234.72703 0.0027245956 -0.035474963 0.022891099 0.02075765 -234.72703 0 1243900 -234.72703 -234.72703 0.0010952385 0.001473235 0.00022672944 0.001585751 -234.72703 0 1243968 -234.72703 -234.72703 -4.474796e-07 -2.750954e-06 -5.6422617e-06 7.0507769e-06 -234.72703 0 Loop time of 13.7881 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.72701122 -234.727028684 -234.727028684 Force two-norm initial, final = 0.0358953 1.518e-07 Force max component initial, final = 0.0324487 3.86096e-08 Final line search alpha, max atom move = 1 3.86096e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.71 | 12.71 | 12.71 | 0.0 | 92.18 Neigh | 0.059454 | 0.059454 | 0.059454 | 0.0 | 0.43 Comm | 0.27177 | 0.27177 | 0.27177 | 0.0 | 1.97 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.038585 | 0.038585 | 0.038585 | 0.0 | 0.28 Other | | 0.7075 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243968 -234.74147 -234.74147 -16.404238 18.036219 1.3916939 -68.640627 -234.74147 0 1244000 -234.74158 -234.74158 -0.92083434 -2.0299161 -2.2797162 1.5471293 -234.74158 0 1244100 -234.74159 -234.74159 -0.83253067 -1.55712 -0.33916254 -0.60130946 -234.74159 0 1244200 -234.74159 -234.74159 -0.92006888 -0.94820039 -0.88578042 -0.92622583 -234.74159 0 1244300 -234.74159 -234.74159 0.11576285 -0.43279635 0.12335229 0.6567326 -234.74159 0 1244400 -234.74159 -234.74159 -0.0024210946 -0.022187431 0.025355436 -0.010431288 -234.74159 0 1244500 -234.74159 -234.74159 0.024217683 0.055670285 -0.058227179 0.075209942 -234.74159 0 1244600 -234.74159 -234.74159 -0.010398504 -0.024259732 -0.00367434 -0.0032614409 -234.74159 0 1244700 -234.74159 -234.74159 1.1727662e-05 0.0013126738 0.0035599368 -0.0048374276 -234.74159 0 1244800 -234.74159 -234.74159 6.2937506e-07 5.84708e-07 7.4669252e-07 5.5672468e-07 -234.74159 0 1244900 -234.74159 -234.74159 1.476071e-09 -4.9457876e-08 -3.8594747e-08 9.2480836e-08 -234.74159 0 1244936 -234.74159 -234.74159 2.2912753e-09 3.7380299e-09 1.4331286e-09 1.7026675e-09 -234.74159 0 Loop time of 19.002 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.741474204 -234.741592707 -234.741592707 Force two-norm initial, final = 0.158853 1.10212e-11 Force max component initial, final = 0.149996 8.16785e-12 Final line search alpha, max atom move = 1 8.16785e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.415 | 17.415 | 17.415 | 0.0 | 91.65 Neigh | 0.21405 | 0.21405 | 0.21405 | 0.0 | 1.13 Comm | 0.45378 | 0.45378 | 0.45378 | 0.0 | 2.39 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.00 Modify | 0.01922 | 0.01922 | 0.01922 | 0.0 | 0.10 Other | | 0.8989 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1244936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244936 -234.77324 -234.77324 -35.231416 39.965861 3.2154012 -148.87551 -234.77324 0 1245000 -234.77376 -234.77376 -0.41978125 -2.274252 -0.013839573 1.0287478 -234.77376 0 1245100 -234.77377 -234.77377 -0.28159438 0.26424014 -0.40749439 -0.70152889 -234.77377 0 1245200 -234.77377 -234.77377 -0.3804511 -0.086047565 -0.20209746 -0.85320827 -234.77377 0 1245300 -234.77377 -234.77377 -0.0095637686 0.19935832 -0.14713152 -0.080918104 -234.77377 0 1245400 -234.77377 -234.77377 -0.10601367 -0.13756329 -0.081594084 -0.098883637 -234.77377 0 1245500 -234.77377 -234.77377 -0.001730206 -0.0156832 0.019861391 -0.0093688093 -234.77377 0 1245600 -234.77377 -234.77377 -0.00057860726 -0.0055097721 -0.0050319851 0.0088059355 -234.77377 0 1245700 -234.77377 -234.77377 0.00013470237 -0.00043447156 -0.00055325664 0.0013918353 -234.77377 0 1245800 -234.77377 -234.77377 4.4174641e-08 4.4392243e-08 3.5787339e-08 5.2344341e-08 -234.77377 0 1245880 -234.77377 -234.77377 -5.9970171e-10 -4.4698331e-09 -4.0674495e-09 6.7381775e-09 -234.77377 0 Loop time of 18.5591 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.773244954 -234.773768852 -234.773768852 Force two-norm initial, final = 0.344455 3.83068e-11 Force max component initial, final = 0.325309 1.47239e-11 Final line search alpha, max atom move = 1 1.47239e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.768 | 16.768 | 16.768 | 0.0 | 90.35 Neigh | 0.391 | 0.391 | 0.391 | 0.0 | 2.11 Comm | 0.32689 | 0.32689 | 0.32689 | 0.0 | 1.76 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.12 Other | | 1.05 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1245880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245880 -234.82221 -234.82221 -53.959784 60.215842 4.5439041 -226.6391 -234.82221 0 1245900 -234.82327 -234.82327 -4.5655349 -2.7996014 -4.9196775 -5.9773259 -234.82327 0 1246000 -234.82341 -234.82341 -0.44684552 -0.93275832 0.4948669 -0.90264515 -234.82341 0 1246100 -234.82342 -234.82342 2.0851294 0.95439827 3.7766206 1.5243694 -234.82342 0 1246200 -234.82342 -234.82342 -0.14034158 0.060655104 -0.29129681 -0.19038303 -234.82342 0 1246300 -234.82342 -234.82342 0.021427464 0.0046678431 -0.017339772 0.076954322 -234.82342 0 1246400 -234.82342 -234.82342 0.031072227 0.030161963 0.042450598 0.020604121 -234.82342 0 1246500 -234.82342 -234.82342 0.0014691188 0.0021306301 4.0015764e-05 0.0022367106 -234.82342 0 1246600 -234.82342 -234.82342 -6.2926004e-05 -7.9444179e-05 -5.3054467e-05 -5.6279365e-05 -234.82342 0 1246700 -234.82342 -234.82342 6.3630472e-07 9.7780131e-07 9.1897674e-07 1.2136093e-08 -234.82342 0 1246800 -234.82342 -234.82342 1.2381145e-09 1.6627974e-09 2.7647308e-10 1.7750731e-09 -234.82342 0 1246900 -234.82342 -234.82342 1.7555077e-10 -7.4809266e-10 -1.4842088e-09 2.7589537e-09 -234.82342 0 1246976 -234.82342 -234.82342 -3.8525646e-10 -7.1096502e-10 -4.7882778e-11 -3.9692157e-10 -234.82342 0 Loop time of 22.0254 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.822206107 -234.823422496 -234.823422496 Force two-norm initial, final = 0.523875 2.29133e-12 Force max component initial, final = 0.495171 1.55296e-12 Final line search alpha, max atom move = 1 1.55296e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.593 | 19.593 | 19.593 | 0.0 | 88.96 Neigh | 0.84218 | 0.84218 | 0.84218 | 0.0 | 3.82 Comm | 0.4915 | 0.4915 | 0.4915 | 0.0 | 2.23 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.00 Modify | 0.0033078 | 0.0033078 | 0.0033078 | 0.0 | 0.02 Other | | 1.095 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1246976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246976 -234.8881 -234.8881 -71.651385 78.131328 7.0907063 -300.17619 -234.8881 0 1247000 -234.89007 -234.89007 -6.080863 6.0367147 15.196275 -39.475578 -234.89007 0 1247100 -234.89026 -234.89026 -0.63346758 -7.4131149 7.5672982 -2.054586 -234.89026 0 1247200 -234.89027 -234.89027 -0.0042313592 -0.219247 -0.14119533 0.34774825 -234.89027 0 1247300 -234.89027 -234.89027 0.20468471 0.33628752 -0.094672404 0.37243901 -234.89027 0 1247400 -234.89027 -234.89027 -0.11248663 -0.37854473 0.14643407 -0.10534922 -234.89027 0 1247500 -234.89027 -234.89027 -0.024920686 -0.0032160344 -0.01534715 -0.056198875 -234.89027 0 1247600 -234.89027 -234.89027 0.0046456665 0.0041008802 0.0037421589 0.0060939606 -234.89027 0 1247700 -234.89027 -234.89027 4.3665692e-05 6.8200888e-05 1.940581e-05 4.3390378e-05 -234.89027 0 1247800 -234.89027 -234.89027 -5.5051722e-08 -1.0126442e-07 -3.7029918e-08 -2.6860825e-08 -234.89027 0 1247861 -234.89027 -234.89027 -9.3220455e-10 -4.0970625e-10 -1.1381103e-10 -2.2730964e-09 -234.89027 0 Loop time of 17.6509 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.888103991 -234.890267077 -234.890267077 Force two-norm initial, final = 0.69297 6.05111e-12 Force max component initial, final = 0.655716 4.96562e-12 Final line search alpha, max atom move = 1 4.96562e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.559 | 15.559 | 15.559 | 0.0 | 88.15 Neigh | 0.62309 | 0.62309 | 0.62309 | 0.0 | 3.53 Comm | 0.33748 | 0.33748 | 0.33748 | 0.0 | 1.91 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0025854 | 0.0025854 | 0.0025854 | 0.0 | 0.01 Other | | 1.128 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1247861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247861 -234.97039 -234.97039 -88.106873 93.295075 10.881042 -368.49674 -234.97039 0 1247900 -234.97346 -234.97346 -21.046051 -46.422652 10.621779 -27.337279 -234.97346 0 1248000 -234.9737 -234.9737 0.04740073 0.90219839 -1.6102468 0.85025064 -234.9737 0 1248100 -234.9737 -234.9737 0.14847589 0.15012785 0.32916131 -0.033861493 -234.9737 0 1248200 -234.9737 -234.9737 0.20998506 0.052808749 0.078629003 0.49851743 -234.9737 0 1248300 -234.9737 -234.9737 -0.2091728 -0.27448245 -0.13409822 -0.21893772 -234.9737 0 1248400 -234.9737 -234.9737 -0.012890175 -0.037985579 0.064480019 -0.065164964 -234.9737 0 1248500 -234.9737 -234.9737 0.0046703023 -0.0075402225 0.038844305 -0.017293175 -234.9737 0 1248600 -234.9737 -234.9737 0.00013465119 0.00027463221 0.0013757418 -0.0012464204 -234.9737 0 1248700 -234.9737 -234.9737 0.0001155722 0.00011891343 9.4915388e-05 0.00013288779 -234.9737 0 1248752 -234.9737 -234.9737 2.0619331e-07 -3.4234127e-06 -3.4239097e-07 4.3843836e-06 -234.9737 0 Loop time of 17.8985 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.970388359 -234.973698676 -234.973698676 Force two-norm initial, final = 0.849353 5.01429e-08 Force max component initial, final = 0.804759 1.12536e-08 Final line search alpha, max atom move = 1 1.12536e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.954 | 15.954 | 15.954 | 0.0 | 89.13 Neigh | 0.57721 | 0.57721 | 0.57721 | 0.0 | 3.22 Comm | 0.42456 | 0.42456 | 0.42456 | 0.0 | 2.37 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.0026758 | 0.0026758 | 0.0026758 | 0.0 | 0.01 Other | | 0.9398 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248752 -235.0681 -235.0681 -103.02486 104.04137 16.025674 -429.14162 -235.0681 0 1248800 -235.0725 -235.0725 -4.5923466 14.774875 -17.348238 -11.203677 -235.0725 0 1248900 -235.07268 -235.07268 0.2242475 -0.29059103 0.37128366 0.59204986 -235.07268 0 1249000 -235.07268 -235.07268 0.18187269 0.87294404 0.0070085755 -0.33433455 -235.07268 0 1249100 -235.07268 -235.07268 0.011769732 0.48425758 -0.092944457 -0.35600393 -235.07268 0 1249200 -235.07268 -235.07268 0.0073170497 0.02531877 -0.03434831 0.030980689 -235.07268 0 1249300 -235.07268 -235.07268 -0.0037892979 -0.00022676334 -0.00045211245 -0.010689018 -235.07268 0 1249400 -235.07268 -235.07268 -0.0015314298 0.00013798188 0.00046771394 -0.0051999851 -235.07268 0 1249404 -235.07268 -235.07268 5.7711628e-05 0.00096162226 0.00044697545 -0.0012354628 -235.07268 0 Loop time of 13.5114 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.068104556 -235.072682859 -235.072682859 Force two-norm initial, final = 0.986982 5.69089e-06 Force max component initial, final = 0.93692 2.69752e-06 Final line search alpha, max atom move = 1 2.69752e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 84.88 Neigh | 0.83791 | 0.83791 | 0.83791 | 0.0 | 6.20 Comm | 0.29971 | 0.29971 | 0.29971 | 0.0 | 2.22 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.13 Other | | 0.8869 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249404 -235.17963 -235.17963 -115.13787 108.655 22.791422 -476.86003 -235.17963 0 1249500 -235.18539 -235.18539 0.90906765 -3.1916689 2.9986219 2.9202499 -235.18539 0 1249600 -235.18545 -235.18545 0.53109174 1.6875984 1.3716901 -1.4660132 -235.18545 0 1249700 -235.18545 -235.18545 0.0034360677 -0.18141862 -0.13387602 0.32560285 -235.18545 0 1249800 -235.18545 -235.18545 0.45109274 0.35370004 0.53305435 0.46652385 -235.18545 0 1249900 -235.18545 -235.18545 -0.0018369018 -0.0018643202 -0.0066743615 0.0030279764 -235.18545 0 1250000 -235.18545 -235.18545 0.012039569 0.0097818914 0.0090157044 0.01732111 -235.18545 0 1250100 -235.18545 -235.18545 -0.0010353718 -0.00035208298 -0.0006129954 -0.0021410372 -235.18545 0 1250200 -235.18545 -235.18545 -6.0782319e-07 1.0533247e-05 -1.2562475e-05 2.0575921e-07 -235.18545 0 1250300 -235.18545 -235.18545 -1.2894903e-07 -1.6544912e-07 -1.4097911e-07 -8.041887e-08 -235.18545 0 1250400 -235.18545 -235.18545 2.3119306e-08 8.8165595e-08 -4.4236454e-08 2.5428776e-08 -235.18545 0 1250472 -235.18545 -235.18545 1.814458e-09 -3.269414e-09 4.5991157e-10 8.2528764e-09 -235.18545 0 Loop time of 21.6031 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.179634548 -235.185450302 -235.185450302 Force two-norm initial, final = 1.09403 1.94578e-11 Force max component initial, final = 1.04074 1.80136e-11 Final line search alpha, max atom move = 1 1.80136e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.968 | 18.968 | 18.968 | 0.0 | 87.80 Neigh | 0.83745 | 0.83745 | 0.83745 | 0.0 | 3.88 Comm | 0.62481 | 0.62481 | 0.62481 | 0.0 | 2.89 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.019439 | 0.019439 | 0.019439 | 0.0 | 0.09 Other | | 1.153 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 121 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 : 1250472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250472 -235.30236 -235.30236 -124.51106 106.99619 31.606916 -512.13628 -235.30236 0 1250500 -235.30851 -235.30851 46.003892 106.06722 30.606303 1.3381482 -235.30851 0 1250600 -235.30918 -235.30918 -3.2638828 -11.58799 -0.33934055 2.1356821 -235.30918 0 1250700 -235.30923 -235.30923 -0.79017749 -0.82495219 -0.5723014 -0.97327888 -235.30923 0 1250800 -235.30923 -235.30923 -0.004218539 -0.01272016 -0.013985783 0.014050326 -235.30923 0 1250900 -235.30923 -235.30923 -0.0054464105 -0.0057405418 -0.0041671098 -0.0064315799 -235.30923 0 1251000 -235.30923 -235.30923 7.6760526e-06 7.0573416e-06 9.0318147e-06 6.9390014e-06 -235.30923 0 1251100 -235.30923 -235.30923 -3.7308388e-07 -5.3614049e-08 -6.1619555e-07 -4.4944204e-07 -235.30923 0 1251200 -235.30923 -235.30923 1.0157836e-09 1.7944471e-09 3.5291476e-10 8.9998886e-10 -235.30923 0 1251206 -235.30923 -235.30923 6.1006626e-10 1.7870697e-10 8.7099935e-10 7.8049246e-10 -235.30923 0 Loop time of 15.3155 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302358969 -235.309229354 -235.309229354 Force two-norm initial, final = 1.1715 3.18912e-12 Force max component initial, final = 1.1173 1.89958e-12 Final line search alpha, max atom move = 1 1.89958e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 85.21 Neigh | 1.0457 | 1.0457 | 1.0457 | 0.0 | 6.83 Comm | 0.41888 | 0.41888 | 0.41888 | 0.0 | 2.73 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.12 Other | | 0.7823 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 155 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 : 1251206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251206 -235.43238 -235.43238 -129.22258 97.07591 43.81367 -528.55733 -235.43238 0 1251300 -235.43984 -235.43984 -7.0320887 -12.232768 -7.8810092 -0.9824888 -235.43984 0 1251400 -235.4399 -235.4399 -3.3028751 -1.7421178 -4.666613 -3.4998945 -235.4399 0 1251500 -235.4399 -235.4399 0.19527957 0.093123388 0.51439758 -0.021682263 -235.4399 0 1251600 -235.4399 -235.4399 -0.2058917 -0.042898804 -1.0768485 0.50207222 -235.4399 0 1251700 -235.4399 -235.4399 -0.025241126 -0.068711082 0.1934977 -0.20051 -235.4399 0 1251800 -235.4399 -235.4399 0.01704063 0.010764211 0.019324466 0.021033213 -235.4399 0 1251900 -235.4399 -235.4399 -4.5448286e-05 0.0090742575 -0.007491273 -0.0017193294 -235.4399 0 1252000 -235.4399 -235.4399 -0.00015719522 -0.0011833007 -0.00026695249 0.00097866752 -235.4399 0 1252100 -235.4399 -235.4399 -0.00020195375 -0.00014002512 -0.00034772085 -0.00011811529 -235.4399 0 1252200 -235.4399 -235.4399 -4.3868227e-06 -1.6604853e-05 3.7044483e-06 -2.6006311e-07 -235.4399 0 1252300 -235.4399 -235.4399 5.9385155e-06 4.9657422e-06 6.9495971e-06 5.9002072e-06 -235.4399 0 1252350 -235.4399 -235.4399 -1.2846551e-07 -1.3304061e-07 -5.7939331e-08 -1.9441658e-07 -235.4399 0 Loop time of 22.8948 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.43237836 -235.439902954 -235.439902954 Force two-norm initial, final = 1.20555 5.32262e-10 Force max component initial, final = 1.15267 4.24048e-10 Final line search alpha, max atom move = 1 4.24048e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.585 | 20.585 | 20.585 | 0.0 | 89.91 Neigh | 0.69401 | 0.69401 | 0.69401 | 0.0 | 3.03 Comm | 0.48115 | 0.48115 | 0.48115 | 0.0 | 2.10 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.019559 | 0.019559 | 0.019559 | 0.0 | 0.09 Other | | 1.114 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252350 -235.56425 -235.56425 -128.49514 77.338605 58.917797 -521.74182 -235.56425 0 1252400 -235.5714 -235.5714 8.293671 -22.428093 -7.9996699 55.308776 -235.5714 0 1252500 -235.5718 -235.5718 -0.46952109 0.38976697 -0.92598015 -0.8723501 -235.5718 0 1252600 -235.57181 -235.57181 -0.16737089 0.16491066 0.088018543 -0.75504187 -235.57181 0 1252700 -235.57181 -235.57181 -0.21725585 -1.8100821 0.028803044 1.1295115 -235.57181 0 1252800 -235.57181 -235.57181 -0.15146518 -0.28106069 -0.16229391 -0.011040926 -235.57181 0 1252900 -235.57181 -235.57181 0.086962716 0.12911312 0.040316429 0.091458596 -235.57181 0 1253000 -235.57181 -235.57181 0.028239984 0.00074668977 0.032189252 0.051784011 -235.57181 0 1253081 -235.57181 -235.57181 -0.009808837 -0.024418636 0.0075295298 -0.012537405 -235.57181 0 Loop time of 15.1329 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 = -235.564246799 -235.57180896 -235.57180896 Force two-norm initial, final = 1.18718 6.33879e-05 Force max component initial, final = 1.13735 5.31992e-05 Final line search alpha, max atom move = 1 5.31992e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.017 | 13.017 | 13.017 | 0.0 | 86.02 Neigh | 0.86912 | 0.86912 | 0.86912 | 0.0 | 5.74 Comm | 0.38365 | 0.38365 | 0.38365 | 0.0 | 2.54 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0022411 | 0.0022411 | 0.0022411 | 0.0 | 0.01 Other | | 0.8607 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1253081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253081 -235.69093 -235.69093 -122.46106 46.244447 77.120875 -490.7485 -235.69093 0 1253100 -235.69624 -235.69624 68.957236 75.950588 73.805729 57.115392 -235.69624 0 1253200 -235.69752 -235.69752 8.8472031 12.178623 10.866341 3.4966458 -235.69752 0 1253300 -235.69773 -235.69773 3.0441905 4.6430165 5.2210549 -0.73149977 -235.69773 0 1253400 -235.69775 -235.69775 -0.46354945 -1.0189887 -0.33877267 -0.032886948 -235.69775 0 1253500 -235.69775 -235.69775 -0.3372127 -0.4755596 -0.60004824 0.063969738 -235.69775 0 1253600 -235.69775 -235.69775 -0.21413723 -0.26323539 -0.13666237 -0.24251393 -235.69775 0 1253700 -235.69775 -235.69775 0.023682483 0.022713322 0.021398287 0.02693584 -235.69775 0 1253800 -235.69775 -235.69775 -0.0034296589 0.088919437 0.021096628 -0.12030504 -235.69775 0 1253900 -235.69775 -235.69775 -0.0041214829 -0.0037664097 -0.0046881848 -0.0039098541 -235.69775 0 1254000 -235.69775 -235.69775 8.339213e-07 1.8456837e-05 -4.3065882e-06 -1.1648485e-05 -235.69775 0 1254100 -235.69775 -235.69775 1.2624447e-05 3.2330989e-05 1.774525e-05 -1.2202898e-05 -235.69775 0 1254200 -235.69775 -235.69775 3.2001429e-08 1.853724e-09 6.3304094e-08 3.0846469e-08 -235.69775 0 1254300 -235.69775 -235.69775 7.0350537e-09 7.0101755e-09 1.2089389e-08 2.0055969e-09 -235.69775 0 1254400 -235.69775 -235.69775 -8.1057674e-09 -1.7637012e-08 -2.6875507e-09 -3.9927393e-09 -235.69775 0 1254414 -235.69775 -235.69775 5.3831969e-09 6.6594051e-09 1.0030139e-08 -5.3995294e-10 -235.69775 0 Loop time of 28.4278 on 1 procs for 1333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.690928407 -235.697751826 -235.697751826 Force two-norm initial, final = 1.11624 2.63138e-11 Force max component initial, final = 1.06937 2.18479e-11 Final line search alpha, max atom move = 1 2.18479e-11 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.859 | 23.859 | 23.859 | 0.0 | 83.93 Neigh | 2.3158 | 2.3158 | 2.3158 | 0.0 | 8.15 Comm | 0.88153 | 0.88153 | 0.88153 | 0.0 | 3.10 Output | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.00 Modify | 0.0038667 | 0.0038667 | 0.0038667 | 0.0 | 0.01 Other | | 1.367 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 353 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254414 -235.80415 -235.80415 -108.32574 5.4445578 99.158509 -429.58028 -235.80415 0 1254500 -235.80943 -235.80943 -0.97167552 -1.6272393 -1.6492894 0.36150205 -235.80943 0 1254600 -235.80949 -235.80949 0.24400044 1.8013428 0.087991175 -1.1573326 -235.80949 0 1254700 -235.8095 -235.8095 -0.14898018 -0.37230667 2.2914515 -2.3660854 -235.8095 0 1254800 -235.8095 -235.8095 1.0256718 1.0398315 0.83564596 1.2015379 -235.8095 0 1254900 -235.8095 -235.8095 -0.24808591 -0.37600185 0.036113912 -0.40436979 -235.8095 0 1255000 -235.8095 -235.8095 -0.055352997 -0.17115265 -0.12550547 0.13059912 -235.8095 0 1255100 -235.8095 -235.8095 0.083355315 0.074384 0.03135393 0.14432801 -235.8095 0 1255200 -235.8095 -235.8095 -0.009526316 -0.028120837 0.00867547 -0.0091335813 -235.8095 0 1255300 -235.8095 -235.8095 0.00073886014 0.00056316544 0.0010491833 0.00060423172 -235.8095 0 1255400 -235.8095 -235.8095 -5.3305113e-07 1.2823761e-06 -2.2074463e-06 -6.7408327e-07 -235.8095 0 1255500 -235.8095 -235.8095 -3.2113173e-07 -1.4450463e-07 -1.1806682e-06 3.6177767e-07 -235.8095 0 1255600 -235.8095 -235.8095 3.4581412e-09 4.5170134e-09 4.0854823e-09 1.771928e-09 -235.8095 0 1255635 -235.8095 -235.8095 -1.2631074e-09 -1.6271575e-09 -4.8171488e-10 -1.6804498e-09 -235.8095 0 Loop time of 24.7851 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.804150113 -235.809496508 -235.809496508 Force two-norm initial, final = 0.986276 9.30937e-12 Force max component initial, final = 0.935756 3.66125e-12 Final line search alpha, max atom move = 1 3.66125e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.901 | 21.901 | 21.901 | 0.0 | 88.37 Neigh | 0.99607 | 0.99607 | 0.99607 | 0.0 | 4.02 Comm | 0.63507 | 0.63507 | 0.63507 | 0.0 | 2.56 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.0036817 | 0.0036817 | 0.0036817 | 0.0 | 0.01 Other | | 1.248 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 142 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 : 1255635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255635 -235.89556 -235.89556 -86.791812 -41.869976 122.289 -340.79446 -235.89556 0 1255700 -235.89885 -235.89885 -17.57179 -9.3739528 -5.8847219 -37.456696 -235.89885 0 1255800 -235.899 -235.899 0.41813484 0.52048376 1.0819122 -0.34799142 -235.899 0 1255900 -235.899 -235.899 1.3391651 1.1215898 1.8504243 1.0454811 -235.899 0 1256000 -235.899 -235.899 -1.5559662 -1.7066027 -0.7410333 -2.2202626 -235.899 0 1256100 -235.899 -235.899 -0.21044434 -0.1779818 -0.34521491 -0.10813631 -235.899 0 1256200 -235.899 -235.899 -5.0723667e-05 -0.046341985 -0.014407686 0.060597501 -235.899 0 1256300 -235.899 -235.899 -0.058674256 -0.14409539 -0.056152952 0.024225571 -235.899 0 1256400 -235.899 -235.899 -0.027068759 -0.052912037 -0.0060694076 -0.022224833 -235.899 0 1256500 -235.899 -235.899 -0.017941755 -0.00030700088 -0.020596523 -0.032921743 -235.899 0 1256600 -235.899 -235.899 -0.022746623 -0.026608323 -0.043880539 0.0022489937 -235.899 0 1256700 -235.899 -235.899 0.020805301 0.025496 0.013647125 0.023272778 -235.899 0 1256800 -235.899 -235.899 -0.0015252571 -0.00053937493 0.0087777444 -0.012814141 -235.899 0 1256829 -235.899 -235.899 0.00078425317 -0.0058405898 -0.013551139 0.021744489 -235.899 0 Loop time of 24.5985 on 1 procs for 1194 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 = -235.895556843 -235.899002095 -235.899002095 Force two-norm initial, final = 0.813942 6.78375e-05 Force max component initial, final = 0.742135 4.73603e-05 Final line search alpha, max atom move = 1 4.73603e-05 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.811 | 21.811 | 21.811 | 0.0 | 88.67 Neigh | 0.90546 | 0.90546 | 0.90546 | 0.0 | 3.68 Comm | 0.49404 | 0.49404 | 0.49404 | 0.0 | 2.01 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.00 Modify | 0.01994 | 0.01994 | 0.01994 | 0.0 | 0.08 Other | | 1.367 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256829 -235.95848 -235.95848 -59.953916 -92.354531 144.23357 -231.74079 -235.95848 0 1256900 -235.96011 -235.96011 1.4080252 1.6404055 1.1434267 1.4402434 -235.96011 0 1257000 -235.96014 -235.96014 0.46754575 -0.010607931 0.83627445 0.57697074 -235.96014 0 1257100 -235.96014 -235.96014 0.14188813 0.66396807 0.1551608 -0.39346448 -235.96014 0 1257200 -235.96014 -235.96014 -0.05440637 -0.081059855 -0.006534225 -0.07562503 -235.96014 0 1257300 -235.96014 -235.96014 -0.037616847 -0.038471933 -0.01335953 -0.061019077 -235.96014 0 1257400 -235.96014 -235.96014 -0.01678437 0.0038064198 0.0024179191 -0.056577449 -235.96014 0 1257500 -235.96014 -235.96014 -0.0039676498 0.00078147829 -0.0052592882 -0.0074251395 -235.96014 0 1257600 -235.96014 -235.96014 -0.00019780429 0.0011948948 0.0011892651 -0.0029775728 -235.96014 0 1257700 -235.96014 -235.96014 3.3904763e-07 1.8170367e-07 3.310394e-07 5.0439982e-07 -235.96014 0 1257788 -235.96014 -235.96014 3.3150907e-08 -2.4446875e-07 -3.5671905e-07 7.0064052e-07 -235.96014 0 Loop time of 19.5967 on 1 procs for 959 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 = -235.958477642 -235.96013939 -235.96013939 Force two-norm initial, final = 0.639601 1.85251e-09 Force max component initial, final = 0.504539 1.5256e-09 Final line search alpha, max atom move = 1 1.5256e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 90.17 Neigh | 0.46516 | 0.46516 | 0.46516 | 0.0 | 2.37 Comm | 0.42668 | 0.42668 | 0.42668 | 0.0 | 2.18 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0027728 | 0.0027728 | 0.0027728 | 0.0 | 0.01 Other | | 1.031 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257788 -235.98987 -235.98987 -29.905333 -137.86821 162.20529 -114.05308 -235.98987 0 1257800 -235.99028 -235.99028 -3.4435765 -4.7951114 -5.0024541 -0.53316406 -235.99028 0 1257900 -235.99036 -235.99036 1.4761929 -3.2095945 5.2942526 2.3439207 -235.99036 0 1258000 -235.99036 -235.99036 0.37832067 0.98978423 0.87188333 -0.72670555 -235.99036 0 1258100 -235.99037 -235.99037 0.43839646 0.80860846 -0.37709533 0.88367625 -235.99037 0 1258200 -235.99037 -235.99037 0.14255234 0.062829046 0.072408554 0.29241941 -235.99037 0 1258300 -235.99037 -235.99037 0.032249347 -0.049062825 0.070945119 0.074865746 -235.99037 0 1258400 -235.99037 -235.99037 0.12699798 0.10942959 0.16169744 0.10986689 -235.99037 0 1258500 -235.99037 -235.99037 0.0010634031 -0.0068170526 -0.006420045 0.016427307 -235.99037 0 1258600 -235.99037 -235.99037 1.0961418e-05 2.9702645e-05 -8.5474896e-06 1.1729098e-05 -235.99037 0 1258693 -235.99037 -235.99037 1.0855862e-09 1.7219933e-09 1.2222353e-09 3.1252991e-10 -235.99037 0 Loop time of 18.6958 on 1 procs for 905 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 = -235.989869367 -235.990369512 -235.990369512 Force two-norm initial, final = 0.52956 3.4536e-11 Force max component initial, final = 0.353096 8.23901e-12 Final line search alpha, max atom move = 1 8.23901e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.611 | 16.611 | 16.611 | 0.0 | 88.85 Neigh | 0.45375 | 0.45375 | 0.45375 | 0.0 | 2.43 Comm | 0.64249 | 0.64249 | 0.64249 | 0.0 | 3.44 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0027711 | 0.0027711 | 0.0027711 | 0.0 | 0.01 Other | | 0.9851 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258693 -235.99131 -235.99131 -1.4262456 -173.62659 173.12313 -3.7752728 -235.99131 0 1258700 -235.99144 -235.99144 -1.4849758 -1.9077256 1.0321218 -3.5793234 -235.99144 0 1258800 -235.99145 -235.99145 -1.8971577 -2.8686781 -0.16607892 -2.6567161 -235.99145 0 1258900 -235.99145 -235.99145 0.6635275 0.12021848 1.1480724 0.72229167 -235.99145 0 1259000 -235.99145 -235.99145 0.0099374035 -0.049880622 0.069584079 0.010108754 -235.99145 0 1259100 -235.99145 -235.99145 -0.13565979 -0.043743603 -0.18636568 -0.17687007 -235.99145 0 1259200 -235.99145 -235.99145 0.039228806 0.089867394 -0.010680304 0.038499326 -235.99145 0 1259300 -235.99145 -235.99145 -0.0034855515 6.690923e-05 -0.0047561448 -0.005767419 -235.99145 0 1259400 -235.99145 -235.99145 -0.00022419044 -0.00020202638 -0.00019343838 -0.00027710655 -235.99145 0 1259500 -235.99145 -235.99145 -2.1014271e-06 -2.2193077e-06 -1.6043685e-06 -2.480605e-06 -235.99145 0 1259574 -235.99145 -235.99145 -1.707154e-08 -2.9605364e-08 -1.1322724e-08 -1.0286533e-08 -235.99145 0 Loop time of 17.7738 on 1 procs for 881 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 = -235.99130735 -235.991448943 -235.991448943 Force two-norm initial, final = 0.534 7.32642e-11 Force max component initial, final = 0.377931 6.44614e-11 Final line search alpha, max atom move = 1 6.44614e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.343 | 16.343 | 16.343 | 0.0 | 91.95 Neigh | 0.15575 | 0.15575 | 0.15575 | 0.0 | 0.88 Comm | 0.20131 | 0.20131 | 0.20131 | 0.0 | 1.13 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.002815 | 0.002815 | 0.002815 | 0.0 | 0.02 Other | | 1.071 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1259574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259574 -235.96841 -235.96841 22.952202 -195.13656 174.87966 89.11351 -235.96841 0 1259600 -235.96876 -235.96876 0.88021825 6.7537061 -12.421741 8.3086893 -235.96876 0 1259700 -235.96879 -235.96879 -0.37763729 -0.34527106 -0.21709153 -0.57054929 -235.96879 0 1259800 -235.96879 -235.96879 0.11151192 -0.40897429 0.76250664 -0.018996582 -235.96879 0 1259900 -235.96879 -235.96879 0.021004196 0.02161478 0.032083316 0.0093144916 -235.96879 0 1259997 -235.96879 -235.96879 0.0007145527 0.0032964403 0.00041924623 -0.0015720285 -235.96879 0 Loop time of 8.77261 on 1 procs for 423 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 = -235.968408411 -235.968787144 -235.968787144 Force two-norm initial, final = 0.604458 8.69904e-06 Force max component initial, final = 0.42475 7.17834e-06 Final line search alpha, max atom move = 1 7.17834e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7087 | 7.7087 | 7.7087 | 0.0 | 87.87 Neigh | 0.30259 | 0.30259 | 0.30259 | 0.0 | 3.45 Comm | 0.30435 | 0.30435 | 0.30435 | 0.0 | 3.47 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.4555 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259997 -235.92911 -235.92911 39.588968 -201.40408 167.35528 152.81571 -235.92911 0 1260000 -235.92929 -235.92929 -5.9978466 -29.16921 -38.487796 49.663467 -235.92929 0 1260100 -235.92988 -235.92988 -2.2104129 -2.7892957 0.61012614 -4.4520691 -235.92988 0 1260200 -235.92989 -235.92989 1.6381328 1.4132298 2.7866853 0.71448325 -235.92989 0 1260300 -235.9299 -235.9299 0.46729824 1.1733932 0.99509099 -0.76658942 -235.9299 0 1260400 -235.9299 -235.9299 -0.33719372 -0.45713333 -0.44988457 -0.10456326 -235.9299 0 1260500 -235.9299 -235.9299 0.14944948 0.4834008 -0.097466522 0.062414167 -235.9299 0 1260600 -235.9299 -235.9299 -0.17751864 -0.27950585 -0.056489905 -0.19656017 -235.9299 0 1260700 -235.9299 -235.9299 0.16436062 0.38005232 0.053566093 0.059463459 -235.9299 0 1260800 -235.9299 -235.9299 -0.00021479465 0.0005638973 0.010632431 -0.011840713 -235.9299 0 1260900 -235.9299 -235.9299 0.00027999597 -6.4450608e-05 0.00061374879 0.00029068974 -235.9299 0 1261000 -235.9299 -235.9299 7.4397058e-08 5.8821084e-07 -1.1032902e-07 -2.5469064e-07 -235.9299 0 1261100 -235.9299 -235.9299 1.0532054e-08 1.0137798e-08 2.1263635e-08 1.9472809e-10 -235.9299 0 1261136 -235.9299 -235.9299 -3.965355e-09 -3.4619708e-08 6.6656237e-08 -4.3932594e-08 -235.9299 0 Loop time of 23.3884 on 1 procs for 1139 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 = -235.929111282 -235.929900025 -235.929900025 Force two-norm initial, final = 0.665096 1.90739e-10 Force max component initial, final = 0.438422 1.45073e-10 Final line search alpha, max atom move = 1 1.45073e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.914 | 20.914 | 20.914 | 0.0 | 89.42 Neigh | 0.75086 | 0.75086 | 0.75086 | 0.0 | 3.21 Comm | 0.46409 | 0.46409 | 0.46409 | 0.0 | 1.98 Output | 0.016897 | 0.016897 | 0.016897 | 0.0 | 0.07 Modify | 0.003608 | 0.003608 | 0.003608 | 0.0 | 0.02 Other | | 1.239 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261136 -235.88165 -235.88165 48.359225 -193.08461 151.93029 186.23199 -235.88165 0 1261200 -235.88268 -235.88268 5.8701492 2.4612019 0.96949166 14.179754 -235.88268 0 1261300 -235.88271 -235.88271 0.053383552 0.027078579 -0.13095108 0.26402316 -235.88271 0 1261400 -235.88271 -235.88271 -0.088694786 0.070744473 0.018509262 -0.35533809 -235.88271 0 1261500 -235.88271 -235.88271 0.060745741 0.15278246 0.10590941 -0.076454643 -235.88271 0 1261600 -235.88271 -235.88271 0.0037518761 -0.054017612 0.083026046 -0.017752806 -235.88271 0 1261700 -235.88271 -235.88271 0.0006731922 0.00040117302 0.0022458409 -0.00062743734 -235.88271 0 1261800 -235.88271 -235.88271 7.8263561e-07 -4.5407778e-06 5.4685032e-06 1.4201814e-06 -235.88271 0 1261900 -235.88271 -235.88271 -1.1559184e-07 -5.8934259e-09 -2.3649219e-07 -1.0438989e-07 -235.88271 0 1262000 -235.88271 -235.88271 -7.9391234e-11 7.4732614e-10 -1.9347107e-10 -7.9202877e-10 -235.88271 0 1262070 -235.88271 -235.88271 -1.3617959e-09 -1.0917201e-09 -1.7250167e-09 -1.268651e-09 -235.88271 0 Loop time of 19.2471 on 1 procs for 934 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 = -235.88164561 -235.8827141 -235.8827141 Force two-norm initial, final = 0.67851 7.07454e-12 Force max component initial, final = 0.420351 3.75499e-12 Final line search alpha, max atom move = 1 3.75499e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.129 | 17.129 | 17.129 | 0.0 | 89.00 Neigh | 0.65213 | 0.65213 | 0.65213 | 0.0 | 3.39 Comm | 0.48568 | 0.48568 | 0.48568 | 0.0 | 2.52 Output | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.09 Modify | 0.0029666 | 0.0029666 | 0.0029666 | 0.0 | 0.02 Other | | 0.9593 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 85 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262070 -235.8333 -235.8333 49.84018 -172.7828 130.67331 191.63003 -235.8333 0 1262100 -235.83428 -235.83428 2.1278294 1.6607247 4.7283806 -0.0056170134 -235.83428 0 1262200 -235.83438 -235.83438 0.92221571 1.0932735 1.0319968 0.64137682 -235.83438 0 1262300 -235.83438 -235.83438 -0.10153575 -0.039366348 -0.092936124 -0.17230477 -235.83438 0 1262400 -235.83438 -235.83438 -0.085878113 -0.35762653 0.00087571557 0.099116478 -235.83438 0 1262500 -235.83438 -235.83438 0.0014089913 0.0014891069 -0.0057251048 0.0084629717 -235.83438 0 1262600 -235.83438 -235.83438 0.0016570498 0.00041598385 0.0033072439 0.0012479215 -235.83438 0 1262700 -235.83438 -235.83438 3.8754837e-05 0.00017908315 6.7291683e-05 -0.00013011032 -235.83438 0 1262800 -235.83438 -235.83438 -1.0628266e-07 0.00011733142 -0.00011850618 8.5590922e-07 -235.83438 0 1262853 -235.83438 -235.83438 2.3649212e-08 1.1831776e-08 4.4377714e-08 1.4738147e-08 -235.83438 0 Loop time of 16.0748 on 1 procs for 783 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 = -235.833301489 -235.834382511 -235.834382511 Force two-norm initial, final = 0.637919 1.1155e-10 Force max component initial, final = 0.417233 9.66169e-11 Final line search alpha, max atom move = 1 9.66169e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.426 | 14.426 | 14.426 | 0.0 | 89.74 Neigh | 0.5165 | 0.5165 | 0.5165 | 0.0 | 3.21 Comm | 0.33113 | 0.33113 | 0.33113 | 0.0 | 2.06 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.12 Other | | 0.7821 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1262853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262853 -235.78984 -235.78984 45.230088 -143.21974 105.54992 173.36008 -235.78984 0 1262900 -235.79068 -235.79068 -0.17976298 0.029021354 -2.7204417 2.1521314 -235.79068 0 1263000 -235.79071 -235.79071 0.50955242 1.4836956 -0.36679721 0.41175892 -235.79071 0 1263100 -235.79071 -235.79071 -0.18183522 -0.40244133 0.15562738 -0.29869172 -235.79071 0 1263200 -235.79071 -235.79071 0.0042484157 -0.086759122 0.038574625 0.060929744 -235.79071 0 1263274 -235.79071 -235.79071 0.0031675458 0.0034238029 0.0026498642 0.0034289701 -235.79071 0 Loop time of 8.84461 on 1 procs for 421 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 = -235.789844399 -235.790711779 -235.790711779 Force two-norm initial, final = 0.548702 1.46032e-05 Force max component initial, final = 0.3775 7.4662e-06 Final line search alpha, max atom move = 1 7.4662e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7279 | 7.7279 | 7.7279 | 0.0 | 87.37 Neigh | 0.38499 | 0.38499 | 0.38499 | 0.0 | 4.35 Comm | 0.27202 | 0.27202 | 0.27202 | 0.0 | 3.08 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.01 Other | | 0.4582 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1263274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263274 -235.75545 -235.75545 36.094131 -107.69177 77.879368 138.09479 -235.75545 0 1263300 -235.75593 -235.75593 -3.0931778 -4.4974673 -4.0917003 -0.69036587 -235.75593 0 1263400 -235.75598 -235.75598 -3.2319151 -8.0288315 -0.074976357 -1.5919376 -235.75598 0 1263500 -235.75599 -235.75599 -0.025809044 -0.092303082 0.068112605 -0.053236656 -235.75599 0 1263600 -235.75599 -235.75599 -0.0045407459 -0.0072823268 -0.0089207638 0.0025808528 -235.75599 0 1263700 -235.75599 -235.75599 0.00021621222 0.0010659523 0.00082391485 -0.0012412305 -235.75599 0 1263800 -235.75599 -235.75599 -7.2370877e-07 -1.2188959e-06 1.212205e-07 -1.0734509e-06 -235.75599 0 1263838 -235.75599 -235.75599 -2.4546102e-07 -2.5572502e-07 -2.6581426e-07 -2.1484379e-07 -235.75599 0 Loop time of 11.9711 on 1 procs for 564 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 = -235.755446215 -235.75599185 -235.75599185 Force two-norm initial, final = 0.423775 9.42543e-10 Force max component initial, final = 0.300742 5.78885e-10 Final line search alpha, max atom move = 1 5.78885e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.29 | 10.29 | 10.29 | 0.0 | 85.96 Neigh | 0.75558 | 0.75558 | 0.75558 | 0.0 | 6.31 Comm | 0.28361 | 0.28361 | 0.28361 | 0.0 | 2.37 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.01 Other | | 0.6399 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263838 -235.73286 -235.73286 23.148998 -69.387509 48.505693 90.32881 -235.73286 0 1263900 -235.73309 -235.73309 1.0322484 1.2351905 0.75605085 1.1055039 -235.73309 0 1264000 -235.7331 -235.7331 -0.99580234 -1.0928528 -1.3127924 -0.58176186 -235.7331 0 1264100 -235.7331 -235.7331 -0.011285928 -0.0047437345 -0.030049473 0.00093542545 -235.7331 0 1264200 -235.7331 -235.7331 -0.0024607923 -0.0052544789 -0.0038914341 0.0017635362 -235.7331 0 1264300 -235.7331 -235.7331 0.002032356 0.0023812191 0.0018457721 0.0018700767 -235.7331 0 1264327 -235.7331 -235.7331 -1.3712236e-05 5.3389557e-05 3.393731e-05 -0.00012846357 -235.7331 0 Loop time of 10.0628 on 1 procs for 489 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 = -235.732861864 -235.733100227 -235.733100227 Force two-norm initial, final = 0.27397 1.02764e-06 Force max component initial, final = 0.196736 2.79783e-07 Final line search alpha, max atom move = 1 2.79783e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9935 | 8.9935 | 8.9935 | 0.0 | 89.37 Neigh | 0.32051 | 0.32051 | 0.32051 | 0.0 | 3.19 Comm | 0.20749 | 0.20749 | 0.20749 | 0.0 | 2.06 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.5396 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1264327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264327 -235.72369 -235.72369 9.5641443 -27.847343 19.694874 36.844902 -235.72369 0 1264400 -235.72374 -235.72374 -0.33330862 -1.6857214 0.58776579 0.098029744 -235.72374 0 1264500 -235.72374 -235.72374 0.069230056 -1.3512429 0.7588247 0.80010833 -235.72374 0 1264600 -235.72374 -235.72374 -0.086983404 0.166859 -0.0062486982 -0.42156051 -235.72374 0 1264700 -235.72374 -235.72374 -0.097604686 -0.10920278 -0.08957527 -0.094036007 -235.72374 0 1264800 -235.72374 -235.72374 -0.0071712456 -0.00678543 -0.034906987 0.02017868 -235.72374 0 1264900 -235.72374 -235.72374 0.045051115 0.049230786 0.022384121 0.063538437 -235.72374 0 1265000 -235.72374 -235.72374 0.0120645 0.034476085 -0.007250314 0.0089677284 -235.72374 0 1265100 -235.72374 -235.72374 7.4278649e-05 9.2881721e-05 0.00011530534 1.4648888e-05 -235.72374 0 1265200 -235.72374 -235.72374 2.9428728e-08 -2.2459489e-07 1.9274943e-07 1.2013164e-07 -235.72374 0 1265300 -235.72374 -235.72374 -1.3212534e-08 3.8769638e-09 -5.2801821e-08 9.287254e-09 -235.72374 0 1265305 -235.72374 -235.72374 1.7398083e-09 -2.5142137e-09 -1.2591392e-10 7.8595525e-09 -235.72374 0 Loop time of 19.571 on 1 procs for 978 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 = -235.723692988 -235.723738504 -235.723738504 Force two-norm initial, final = 0.111407 3.16124e-11 Force max component initial, final = 0.0802528 1.71188e-11 Final line search alpha, max atom move = 1 1.71188e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 91.56 Neigh | 0.13823 | 0.13823 | 0.13823 | 0.0 | 0.71 Comm | 0.42252 | 0.42252 | 0.42252 | 0.0 | 2.16 Output | 0.016783 | 0.016783 | 0.016783 | 0.0 | 0.09 Modify | 0.020447 | 0.020447 | 0.020447 | 0.0 | 0.10 Other | | 1.053 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265305 -235.72854 -235.72854 -5.1056695 13.822305 -9.771757 -19.367556 -235.72854 0 1265400 -235.72855 -235.72855 -1.10815 -1.6762099 -1.1789584 -0.46928188 -235.72855 0 1265500 -235.72855 -235.72855 -0.0017159953 0.18739893 0.016740776 -0.20928769 -235.72855 0 1265600 -235.72855 -235.72855 0.12517717 0.2516654 0.13729789 -0.01343179 -235.72855 0 1265700 -235.72855 -235.72855 -0.00014160858 0.00047680288 0.00063760231 -0.0015392309 -235.72855 0 1265800 -235.72855 -235.72855 0.0001998556 0.00042395206 -2.9957164e-06 0.00017861047 -235.72855 0 1265900 -235.72855 -235.72855 -8.0975064e-07 -1.6395438e-05 -3.1355472e-06 1.7101733e-05 -235.72855 0 1265923 -235.72855 -235.72855 1.9258876e-06 4.0796335e-06 3.2054462e-06 -1.5074168e-06 -235.72855 0 Loop time of 12.2999 on 1 procs for 618 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 = -235.728536742 -235.728553581 -235.728553581 Force two-norm initial, final = 0.0574764 1.17818e-08 Force max component initial, final = 0.042186 8.88588e-09 Final line search alpha, max atom move = 1 8.88588e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 91.07 Neigh | 0.048613 | 0.048613 | 0.048613 | 0.0 | 0.40 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 1.57 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.01804 | 0.01804 | 0.01804 | 0.0 | 0.15 Other | | 0.8382 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265923 -235.74705 -235.74705 -18.732414 54.889738 -38.011894 -73.075086 -235.74705 0 1266000 -235.74721 -235.74721 -0.07666567 0.071277057 -4.6075825 4.3063084 -235.74721 0 1266100 -235.74721 -235.74721 -0.001094208 -0.29848854 -0.076467085 0.371673 -235.74721 0 1266200 -235.74721 -235.74721 0.17026662 -0.0074535976 -0.081814665 0.60006812 -235.74721 0 1266300 -235.74721 -235.74721 -0.001189311 -0.018769985 0.0045152315 0.01068682 -235.74721 0 1266400 -235.74721 -235.74721 0.0024438677 0.0014438388 0.0032952424 0.0025925218 -235.74721 0 1266500 -235.74721 -235.74721 1.6942779e-06 -1.6497853e-05 -1.036771e-05 3.1948396e-05 -235.74721 0 1266600 -235.74721 -235.74721 -1.531973e-06 -9.0914953e-06 -1.2568876e-05 1.7064453e-05 -235.74721 0 1266700 -235.74721 -235.74721 -2.0984783e-07 -3.0309511e-07 -1.8606575e-07 -1.4038262e-07 -235.74721 0 1266800 -235.74721 -235.74721 -2.7033444e-10 -9.049227e-10 -1.058832e-10 1.9980257e-10 -235.74721 0 1266886 -235.74721 -235.74721 -2.9002533e-10 -3.052875e-10 -3.4641144e-10 -2.1837704e-10 -235.74721 0 Loop time of 19.312 on 1 procs for 963 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 = -235.747053066 -235.747211236 -235.747211236 Force two-norm initial, final = 0.219093 1.63348e-12 Force max component initial, final = 0.159168 7.54534e-13 Final line search alpha, max atom move = 1 7.54534e-13 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.354 | 17.354 | 17.354 | 0.0 | 89.86 Neigh | 0.34921 | 0.34921 | 0.34921 | 0.0 | 1.81 Comm | 0.39386 | 0.39386 | 0.39386 | 0.0 | 2.04 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.068357 | 0.068357 | 0.068357 | 0.0 | 0.35 Other | | 1.146 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1266886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266886 -235.77794 -235.77794 -31.480676 92.972291 -66.180755 -121.23357 -235.77794 0 1266900 -235.77828 -235.77828 9.1804724 5.3531739 -21.85455 44.042793 -235.77828 0 1267000 -235.77836 -235.77836 -0.87175033 -4.4330674 -0.22308857 2.040905 -235.77836 0 1267100 -235.77837 -235.77837 -0.16872132 -0.27487406 0.015381862 -0.24667177 -235.77837 0 1267200 -235.77837 -235.77837 -0.17130748 -0.61640653 0.17698428 -0.074500206 -235.77837 0 1267300 -235.77837 -235.77837 -0.005508422 -0.033109981 0.01623515 0.00034956506 -235.77837 0 1267400 -235.77837 -235.77837 -0.064465937 -0.063753661 -0.058601221 -0.071042927 -235.77837 0 1267500 -235.77837 -235.77837 -0.00017141459 -0.00017334123 -0.00014247269 -0.00019842986 -235.77837 0 1267600 -235.77837 -235.77837 2.8100659e-06 1.548538e-05 1.7306356e-05 -2.4361538e-05 -235.77837 0 1267700 -235.77837 -235.77837 -2.1750087e-08 -3.6213702e-08 -1.7094968e-08 -1.194159e-08 -235.77837 0 1267745 -235.77837 -235.77837 2.8506875e-09 3.9457391e-09 1.4888311e-09 3.1174923e-09 -235.77837 0 Loop time of 17.6941 on 1 procs for 859 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 = -235.777938473 -235.778368618 -235.778368618 Force two-norm initial, final = 0.368222 1.84485e-11 Force max component initial, final = 0.264052 8.59212e-12 Final line search alpha, max atom move = 1 8.59212e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.631 | 15.631 | 15.631 | 0.0 | 88.34 Neigh | 0.68664 | 0.68664 | 0.68664 | 0.0 | 3.88 Comm | 0.32127 | 0.32127 | 0.32127 | 0.0 | 1.82 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0024853 | 0.0024853 | 0.0024853 | 0.0 | 0.01 Other | | 1.052 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 91 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 : 1267745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267745 -235.81879 -235.81879 -41.279384 127.47345 -92.788675 -158.52292 -235.81879 0 1267800 -235.81951 -235.81951 -3.8900987 -4.7047071 -9.0726011 2.1070122 -235.81951 0 1267900 -235.81954 -235.81954 5.0141884 5.0198143 2.0916658 7.9310852 -235.81954 0 1268000 -235.81954 -235.81954 -0.32519214 -0.12878776 -0.25632715 -0.59046151 -235.81954 0 1268100 -235.81954 -235.81954 -0.33727154 -0.38037021 -0.4419187 -0.18952571 -235.81954 0 1268200 -235.81954 -235.81954 -0.0042500612 -0.0025459728 -0.0039123493 -0.0062918616 -235.81954 0 1268300 -235.81954 -235.81954 -3.4494249e-05 2.671591e-06 -0.00052345389 0.00041729955 -235.81954 0 1268400 -235.81954 -235.81954 1.5743491e-06 5.2719892e-06 3.6608729e-06 -4.2098149e-06 -235.81954 0 1268403 -235.81954 -235.81954 2.4792633e-06 6.1026817e-06 3.6363832e-06 -2.301275e-06 -235.81954 0 Loop time of 13.7042 on 1 procs for 658 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 = -235.818789797 -235.819538481 -235.819538481 Force two-norm initial, final = 0.494077 1.75103e-08 Force max component initial, final = 0.345241 1.32868e-08 Final line search alpha, max atom move = 1 1.32868e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 87.71 Neigh | 0.74634 | 0.74634 | 0.74634 | 0.0 | 5.45 Comm | 0.3111 | 0.3111 | 0.3111 | 0.0 | 2.27 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 0.6241 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 97 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 : 1268403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268403 -235.86595 -235.86595 -47.371561 157.52911 -117.9122 -181.73159 -235.86595 0 1268500 -235.86693 -235.86693 4.7956352 10.559259 7.5313396 -3.7036933 -235.86693 0 1268600 -235.86695 -235.86695 0.0019770651 -0.80029829 0.74254906 0.063680425 -235.86695 0 1268700 -235.86695 -235.86695 -0.089717848 0.10132348 -0.15278531 -0.21769172 -235.86695 0 1268800 -235.86695 -235.86695 0.11315737 0.05539692 0.1347921 0.14928308 -235.86695 0 1268900 -235.86695 -235.86695 -0.048496647 -0.044798279 -0.041578337 -0.059113324 -235.86695 0 1269000 -235.86695 -235.86695 -0.0069285737 -0.0080775192 -0.009116138 -0.003592064 -235.86695 0 1269100 -235.86695 -235.86695 0.00077712887 -0.001174921 -0.0064410334 0.009947341 -235.86695 0 1269200 -235.86695 -235.86695 4.6967795e-06 3.9551284e-06 4.8370578e-06 5.2981523e-06 -235.86695 0 1269300 -235.86695 -235.86695 7.1891201e-09 -4.1296851e-09 -4.6495027e-09 3.0346548e-08 -235.86695 0 1269400 -235.86695 -235.86695 1.1702641e-09 4.3478875e-10 8.5085938e-10 2.2251443e-09 -235.86695 0 1269447 -235.86695 -235.86695 3.9185464e-10 -4.9278904e-10 8.6467627e-11 1.5818853e-09 -235.86695 0 Loop time of 21.4704 on 1 procs for 1044 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 = -235.865946765 -235.866950366 -235.866950366 Force two-norm initial, final = 0.591122 5.41399e-12 Force max component initial, final = 0.395744 3.44505e-12 Final line search alpha, max atom move = 1 3.44505e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.264 | 19.264 | 19.264 | 0.0 | 89.72 Neigh | 0.62022 | 0.62022 | 0.62022 | 0.0 | 2.89 Comm | 0.40629 | 0.40629 | 0.40629 | 0.0 | 1.89 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0034521 | 0.0034521 | 0.0034521 | 0.0 | 0.02 Other | | 1.176 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 96 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 : 1269447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269447 -235.91424 -235.91424 -47.733814 181.2038 -139.71488 -184.69036 -235.91424 0 1269500 -235.91527 -235.91527 -7.4993781 10.382354 -13.286897 -19.593591 -235.91527 0 1269600 -235.91531 -235.91531 0.16033494 0.50061877 -0.038869565 0.019255606 -235.91531 0 1269700 -235.91531 -235.91531 0.14047757 0.3574528 0.10258386 -0.038603949 -235.91531 0 1269800 -235.91531 -235.91531 0.043443404 0.19876232 -0.025736572 -0.042695535 -235.91531 0 1269900 -235.91531 -235.91531 0.0024478186 0.00051698726 -0.0040222614 0.01084873 -235.91531 0 1270000 -235.91531 -235.91531 2.7010747e-05 5.2423749e-05 5.0463852e-05 -2.185536e-05 -235.91531 0 1270100 -235.91531 -235.91531 8.7688159e-07 1.2658618e-06 -1.0474712e-06 2.4122542e-06 -235.91531 0 1270200 -235.91531 -235.91531 -6.6481258e-08 3.124445e-07 -1.225276e-07 -3.8936067e-07 -235.91531 0 1270261 -235.91531 -235.91531 -7.2759926e-09 -7.7862079e-08 -1.9776806e-08 7.5810907e-08 -235.91531 0 Loop time of 16.7979 on 1 procs for 814 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 = -235.914238197 -235.91531117 -235.91531117 Force two-norm initial, final = 0.647664 2.42859e-10 Force max component initial, final = 0.402139 1.69462e-10 Final line search alpha, max atom move = 1 1.69462e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.759 | 14.759 | 14.759 | 0.0 | 87.86 Neigh | 0.72144 | 0.72144 | 0.72144 | 0.0 | 4.29 Comm | 0.53486 | 0.53486 | 0.53486 | 0.0 | 3.18 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.21 Other | | 0.7478 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1270261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270261 -235.95701 -235.95701 -41.249027 193.67645 -157.24344 -160.18009 -235.95701 0 1270300 -235.95785 -235.95785 7.3114021 8.6878332 14.989766 -1.7433924 -235.95785 0 1270400 -235.95789 -235.95789 -0.17197865 0.19490627 -0.30245618 -0.40838603 -235.95789 0 1270500 -235.95789 -235.95789 -0.025236302 -0.015795317 -0.44387529 0.3839617 -235.95789 0 1270600 -235.95789 -235.95789 0.20218095 -0.10296103 0.6111426 0.09836129 -235.95789 0 1270700 -235.95789 -235.95789 0.061092377 0.063509571 0.046880043 0.072887517 -235.95789 0 1270800 -235.95789 -235.95789 0.0027137748 0.017122272 0.026601386 -0.035582333 -235.95789 0 1270900 -235.95789 -235.95789 0.0089646853 -0.0034546926 0.0078950721 0.022453677 -235.95789 0 1271000 -235.95789 -235.95789 -0.00079463073 0.00041575472 -0.01508826 0.012288613 -235.95789 0 1271100 -235.95789 -235.95789 -5.8691455e-06 -1.2850359e-05 1.269312e-05 -1.7450198e-05 -235.95789 0 1271195 -235.95789 -235.95789 -1.7066109e-06 -4.0979737e-06 -2.0919979e-06 1.0701389e-06 -235.95789 0 Loop time of 19.1779 on 1 procs for 934 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 = -235.957008041 -235.957886249 -235.957886249 Force two-norm initial, final = 0.651182 1.3282e-08 Force max component initial, final = 0.421654 8.91774e-09 Final line search alpha, max atom move = 1 8.91774e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.055 | 17.055 | 17.055 | 0.0 | 88.93 Neigh | 0.50347 | 0.50347 | 0.50347 | 0.0 | 2.63 Comm | 0.47782 | 0.47782 | 0.47782 | 0.0 | 2.49 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.019089 | 0.019089 | 0.019089 | 0.0 | 0.10 Other | | 1.122 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1271195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271195 -235.98637 -235.98637 -28.85165 194.51981 -169.59089 -111.48386 -235.98637 0 1271200 -235.98668 -235.98668 -3.918289 -55.01616 -88.578458 131.83975 -235.98668 0 1271300 -235.98686 -235.98686 -2.8891889 -5.9371636 -4.1036572 1.3732542 -235.98686 0 1271400 -235.98687 -235.98687 0.10652129 0.45940373 0.52124957 -0.66108942 -235.98687 0 1271500 -235.98687 -235.98687 0.69386742 0.76371456 0.25822987 1.0596578 -235.98687 0 1271600 -235.98687 -235.98687 0.20977178 0.18336628 -0.044490356 0.49043942 -235.98687 0 1271700 -235.98687 -235.98687 -0.00047384441 0.011385583 0.0020887088 -0.014895825 -235.98687 0 1271766 -235.98687 -235.98687 -0.0050418723 -0.0062313814 -0.0059497986 -0.0029444368 -235.98687 0 Loop time of 11.7414 on 1 procs for 571 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 = -235.986366563 -235.986866749 -235.986866749 Force two-norm initial, final = 0.614887 2.05336e-05 Force max component initial, final = 0.423447 1.35592e-05 Final line search alpha, max atom move = 1 1.35592e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 89.34 Neigh | 0.37755 | 0.37755 | 0.37755 | 0.0 | 3.22 Comm | 0.31258 | 0.31258 | 0.31258 | 0.0 | 2.66 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.002552 | 0.002552 | 0.002552 | 0.0 | 0.02 Other | | 0.5585 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271766 -235.99425 -235.99425 -7.7091175 181.02054 -174.04418 -30.103709 -235.99425 0 1271800 -235.99442 -235.99442 -2.2005189 -2.3654418 1.0813001 -5.317415 -235.99442 0 1271900 -235.99443 -235.99443 0.54944786 2.1591672 0.032075542 -0.54289917 -235.99443 0 1272000 -235.99443 -235.99443 0.10454186 -0.2336278 0.25303283 0.29422056 -235.99443 0 1272100 -235.99443 -235.99443 0.16295365 0.22158598 0.25168328 0.015591688 -235.99443 0 1272200 -235.99443 -235.99443 -0.0043912912 0.02443633 -0.018671779 -0.018938425 -235.99443 0 1272300 -235.99443 -235.99443 -0.0041332134 -0.00019490101 -0.0049875559 -0.0072171833 -235.99443 0 1272400 -235.99443 -235.99443 -4.8990711e-06 8.4142345e-07 -1.2394694e-05 -3.1439432e-06 -235.99443 0 1272500 -235.99443 -235.99443 2.8817287e-06 -1.5027863e-06 2.7894961e-07 9.8690229e-06 -235.99443 0 1272588 -235.99443 -235.99443 -2.2226037e-09 -5.9635573e-09 -1.2761805e-09 5.7192673e-10 -235.99443 0 Loop time of 16.4992 on 1 procs for 822 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 = -235.994251587 -235.994431057 -235.994431057 Force two-norm initial, final = 0.550946 1.49998e-11 Force max component initial, final = 0.394033 1.29763e-11 Final line search alpha, max atom move = 1 1.29763e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.137 | 15.137 | 15.137 | 0.0 | 91.74 Neigh | 0.18072 | 0.18072 | 0.18072 | 0.0 | 1.10 Comm | 0.26629 | 0.26629 | 0.26629 | 0.0 | 1.61 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 0.01 Other | | 0.9123 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1272588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272588 -235.97394 -235.97394 21.177081 153.86485 -169.35864 79.025031 -235.97394 0 1272600 -235.9742 -235.9742 -1.5987876 -3.8554276 -2.0307951 1.08986 -235.9742 0 1272700 -235.97424 -235.97424 0.43824192 0.96243097 0.085552051 0.26674275 -235.97424 0 1272800 -235.97425 -235.97425 -0.10341277 -0.097348013 0.10709742 -0.31998772 -235.97425 0 1272900 -235.97425 -235.97425 -0.10410351 -0.081286885 -0.21897852 -0.012045131 -235.97425 0 1273000 -235.97425 -235.97425 -0.06384074 -0.043890587 -0.12177545 -0.025856186 -235.97425 0 1273100 -235.97425 -235.97425 -0.05635868 -0.08365712 -0.078389422 -0.007029498 -235.97425 0 1273200 -235.97425 -235.97425 -0.020752136 -0.026199104 -0.031452798 -0.0046045074 -235.97425 0 1273300 -235.97425 -235.97425 -0.0023577355 0.0014536385 0.00013580869 -0.0086626536 -235.97425 0 1273400 -235.97425 -235.97425 -6.6648413e-05 2.9385945e-05 -0.00022703345 -2.297729e-06 -235.97425 0 1273445 -235.97425 -235.97425 1.9591378e-06 2.9550716e-06 5.797399e-06 -2.8750571e-06 -235.97425 0 Loop time of 17.3959 on 1 procs for 857 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 = -235.973943599 -235.974246996 -235.974246996 Force two-norm initial, final = 0.528884 1.57583e-08 Force max component initial, final = 0.368637 1.26234e-08 Final line search alpha, max atom move = 1 1.26234e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.891 | 15.891 | 15.891 | 0.0 | 91.35 Neigh | 0.20223 | 0.20223 | 0.20223 | 0.0 | 1.16 Comm | 0.32504 | 0.32504 | 0.32504 | 0.0 | 1.87 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.018923 | 0.018923 | 0.018923 | 0.0 | 0.11 Other | | 0.9583 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1273445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273445 -235.922 -235.922 51.859719 112.39678 -157.41446 200.59683 -235.922 0 1273500 -235.92319 -235.92319 0.93747378 -3.4672547 3.7567607 2.5229154 -235.92319 0 1273600 -235.92323 -235.92323 1.2718147 2.1707559 1.710296 -0.065607636 -235.92323 0 1273700 -235.92323 -235.92323 0.16576039 -0.093220845 -0.60787929 1.1983813 -235.92323 0 1273800 -235.92323 -235.92323 -0.039578853 0.13674871 -0.5768659 0.32138063 -235.92323 0 1273900 -235.92323 -235.92323 -0.041536306 0.0033176897 0.0058875485 -0.13381416 -235.92323 0 1274000 -235.92323 -235.92323 0.0053037793 0.19512404 0.098681638 -0.27789434 -235.92323 0 1274100 -235.92323 -235.92323 -0.011922965 0.026004336 -0.003208831 -0.0585644 -235.92323 0 1274200 -235.92323 -235.92323 -0.00041760634 -0.00031946174 -0.00037643586 -0.00055692141 -235.92323 0 1274300 -235.92323 -235.92323 -2.5255089e-07 -6.1153261e-06 4.6764641e-06 6.8120932e-07 -235.92323 0 1274400 -235.92323 -235.92323 -1.8824369e-08 -6.1810727e-09 -3.2764795e-08 -1.7527241e-08 -235.92323 0 1274434 -235.92323 -235.92323 -1.4820344e-09 3.1737865e-09 1.7889912e-09 -9.4088811e-09 -235.92323 0 Loop time of 20.3372 on 1 procs for 989 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 = -235.921998399 -235.923229162 -235.923229162 Force two-norm initial, final = 0.616367 2.43534e-11 Force max component initial, final = 0.436653 2.04788e-11 Final line search alpha, max atom move = 1 2.04788e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.095 | 18.095 | 18.095 | 0.0 | 88.98 Neigh | 0.65956 | 0.65956 | 0.65956 | 0.0 | 3.24 Comm | 0.39954 | 0.39954 | 0.39954 | 0.0 | 1.96 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.019202 | 0.019202 | 0.019202 | 0.0 | 0.09 Other | | 1.163 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1274434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274434 -235.83958 -235.83958 83.291699 63.025559 -138.91146 325.761 -235.83958 0 1274500 -235.84244 -235.84244 6.8134141 6.5296646 2.3678596 11.542718 -235.84244 0 1274600 -235.84254 -235.84254 -0.10783718 0.18520213 -1.1047834 0.59606975 -235.84254 0 1274700 -235.84254 -235.84254 -0.11112218 -0.16142791 0.55552607 -0.72746471 -235.84254 0 1274800 -235.84254 -235.84254 -0.49875365 -0.6749156 -0.40377145 -0.41757389 -235.84254 0 1274900 -235.84254 -235.84254 -0.013664672 -0.055086089 0.020402986 -0.0063109135 -235.84254 0 1275000 -235.84254 -235.84254 -0.014846657 -0.052704139 -0.006582334 0.014746501 -235.84254 0 1275100 -235.84254 -235.84254 -0.0077173753 -0.019052985 -0.017700473 0.013601332 -235.84254 0 1275200 -235.84254 -235.84254 0.00010154118 -0.00071540476 0.0016976165 -0.00067758815 -235.84254 0 1275300 -235.84254 -235.84254 1.2509751e-06 4.0396286e-06 1.3730191e-05 -1.4016895e-05 -235.84254 0 1275400 -235.84254 -235.84254 4.698471e-09 2.0742938e-08 6.2374278e-09 -1.2884953e-08 -235.84254 0 1275492 -235.84254 -235.84254 1.0315473e-09 2.0993971e-10 6.9361527e-10 2.1910869e-09 -235.84254 0 Loop time of 21.8572 on 1 procs for 1058 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 = -235.839580663 -235.842537775 -235.842537775 Force two-norm initial, final = 0.802322 5.4327e-12 Force max component initial, final = 0.709193 4.76932e-12 Final line search alpha, max atom move = 1 4.76932e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 88.13 Neigh | 0.81057 | 0.81057 | 0.81057 | 0.0 | 3.71 Comm | 0.38825 | 0.38825 | 0.38825 | 0.0 | 1.78 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.051814 | 0.051814 | 0.051814 | 0.0 | 0.24 Other | | 1.344 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275492 -235.73223 -235.73223 110.28069 11.074893 -116.41949 436.18666 -235.73223 0 1275500 -235.73561 -235.73561 38.195344 88.607219 -12.268391 38.247204 -235.73561 0 1275600 -235.73723 -235.73723 1.1813196 -14.453332 56.819791 -38.822501 -235.73723 0 1275700 -235.73728 -235.73728 -0.062833393 0.15508747 -0.18413638 -0.15945127 -235.73728 0 1275800 -235.73728 -235.73728 0.24242596 0.55946778 0.040703106 0.12710699 -235.73728 0 1275900 -235.73728 -235.73728 0.073811998 0.046469234 0.25882241 -0.083855654 -235.73728 0 1276000 -235.73728 -235.73728 0.024894329 0.17652108 -0.13282203 0.030983936 -235.73728 0 1276100 -235.73728 -235.73728 -0.0013434834 -0.0023411018 -0.0011798069 -0.00050954141 -235.73728 0 1276200 -235.73728 -235.73728 -5.2161199e-06 2.857266e-05 -1.1820939e-06 -4.3038926e-05 -235.73728 0 1276300 -235.73728 -235.73728 3.0355476e-08 7.1672849e-08 1.0979077e-07 -9.0397189e-08 -235.73728 0 1276321 -235.73728 -235.73728 5.2052842e-09 -1.6247634e-07 1.2809449e-07 4.9997702e-08 -235.73728 0 Loop time of 17.553 on 1 procs for 829 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 = -235.732234396 -235.737283372 -235.737283372 Force two-norm initial, final = 1.01014 4.66404e-10 Force max component initial, final = 0.949784 3.53908e-10 Final line search alpha, max atom move = 1 3.53908e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.176 | 15.176 | 15.176 | 0.0 | 86.46 Neigh | 1.0892 | 1.0892 | 1.0892 | 0.0 | 6.21 Comm | 0.41943 | 0.41943 | 0.41943 | 0.0 | 2.39 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0025542 | 0.0025542 | 0.0025542 | 0.0 | 0.01 Other | | 0.8652 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276321 -235.60818 -235.60818 129.34806 -37.084712 -94.120679 519.24958 -235.60818 0 1276400 -235.61493 -235.61493 5.3558861 14.599441 -1.9728291 3.4410461 -235.61493 0 1276500 -235.61506 -235.61506 0.74482737 1.5303543 1.710487 -1.0063591 -235.61506 0 1276600 -235.61507 -235.61507 0.81314144 -0.31235234 2.6055444 0.14623226 -235.61507 0 1276700 -235.61507 -235.61507 0.0032493822 -0.013282012 -0.039937416 0.062967575 -235.61507 0 1276799 -235.61507 -235.61507 -0.0053250421 -0.0031827497 -0.0036094756 -0.0091829011 -235.61507 0 Loop time of 10.5173 on 1 procs for 478 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 = -235.608183093 -235.615070499 -235.615070499 Force two-norm initial, final = 1.18399 2.60947e-05 Force max component initial, final = 1.13096 1.99969e-05 Final line search alpha, max atom move = 1 1.99969e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7226 | 8.7226 | 8.7226 | 0.0 | 82.94 Neigh | 0.92277 | 0.92277 | 0.92277 | 0.0 | 8.77 Comm | 0.29698 | 0.29698 | 0.29698 | 0.0 | 2.82 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.034025 | 0.034025 | 0.034025 | 0.0 | 0.32 Other | | 0.5407 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1276799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276799 -235.47622 -235.47622 141.00636 -75.309507 -72.11865 570.44724 -235.47622 0 1276800 -235.47669 -235.47669 -90.977336 -103.35737 -94.668685 -74.905948 -235.47669 0 1276900 -235.48414 -235.48414 -0.95142263 1.0465136 -4.6939109 0.79312942 -235.48414 0 1277000 -235.48422 -235.48422 -1.0886363 -1.6034949 -0.85225769 -0.81015618 -235.48422 0 1277100 -235.48422 -235.48422 0.085130535 0.64726173 0.27542026 -0.66729038 -235.48422 0 1277200 -235.48422 -235.48422 0.061543908 -0.077873984 -0.43781223 0.70031794 -235.48422 0 1277300 -235.48422 -235.48422 0.0027633844 0.008452063 0.0060003272 -0.0061622369 -235.48422 0 1277328 -235.48422 -235.48422 0.0025287124 0.0052797843 0.00059721381 0.0017091391 -235.48422 0 Loop time of 11.6613 on 1 procs for 529 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 = -235.476218082 -235.484222729 -235.484222729 Force two-norm initial, final = 1.29755 1.3918e-05 Force max component initial, final = 1.24289 1.15101e-05 Final line search alpha, max atom move = 1 1.15101e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7805 | 9.7805 | 9.7805 | 0.0 | 83.87 Neigh | 1.136 | 1.136 | 1.136 | 0.0 | 9.74 Comm | 0.27373 | 0.27373 | 0.27373 | 0.0 | 2.35 Output | 0.016594 | 0.016594 | 0.016594 | 0.0 | 0.14 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.19 Other | | 0.4327 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 156 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 : 1277328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277328 -235.34412 -235.34412 144.18292 -101.65829 -54.178123 588.38518 -235.34412 0 1277400 -235.35212 -235.35212 7.5059295 1.1709269 14.608489 6.7383724 -235.35212 0 1277500 -235.35237 -235.35237 -1.2437792 -1.1390903 -2.0958915 -0.49635582 -235.35237 0 1277600 -235.35237 -235.35237 0.069218319 0.091583441 0.14843304 -0.032361526 -235.35237 0 1277700 -235.35237 -235.35237 0.096811809 0.054862523 0.10626632 0.12930658 -235.35237 0 1277800 -235.35237 -235.35237 0.00032800952 0.054389955 0.021465403 -0.074871329 -235.35237 0 1277900 -235.35237 -235.35237 0.0026947589 0.017308565 0.069742594 -0.078966882 -235.35237 0 1278000 -235.35237 -235.35237 -0.0030187768 0.012547915 0.082952411 -0.10455666 -235.35237 0 1278100 -235.35237 -235.35237 -0.10621251 0.052659701 -0.37679523 0.0054980169 -235.35237 0 1278200 -235.35237 -235.35237 -0.039784439 -0.015636936 -0.085711632 -0.01800475 -235.35237 0 1278300 -235.35237 -235.35237 -0.012735091 -0.025206449 0.014333661 -0.027332485 -235.35237 0 1278400 -235.35237 -235.35237 -9.4681773e-05 -0.00017340436 5.7944957e-05 -0.00016858592 -235.35237 0 1278500 -235.35237 -235.35237 -1.9270972e-06 -1.0291652e-06 -1.1977233e-06 -3.554403e-06 -235.35237 0 1278600 -235.35237 -235.35237 1.9146023e-08 2.1369346e-08 1.9358862e-08 1.670986e-08 -235.35237 0 1278633 -235.35237 -235.35237 4.4604429e-08 3.5899477e-08 4.4947462e-08 5.2966348e-08 -235.35237 0 Loop time of 26.7357 on 1 procs for 1305 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 = -235.344117381 -235.352373865 -235.352373865 Force two-norm initial, final = 1.34093 1.74285e-10 Force max component initial, final = 1.28245 1.15426e-10 Final line search alpha, max atom move = 1 1.15426e-10 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.944 | 23.944 | 23.944 | 0.0 | 89.56 Neigh | 0.61607 | 0.61607 | 0.61607 | 0.0 | 2.30 Comm | 0.64203 | 0.64203 | 0.64203 | 0.0 | 2.40 Output | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.00 Modify | 0.037007 | 0.037007 | 0.037007 | 0.0 | 0.14 Other | | 1.496 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 89 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 : 1278633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278633 -235.218 -235.218 140.13233 -115.98051 -39.325005 575.70251 -235.218 0 1278700 -235.2255 -235.2255 -3.3220874 -1.5729253 -5.1354935 -3.2578436 -235.2255 0 1278800 -235.22572 -235.22572 0.010198308 -0.73498525 0.4156793 0.34990087 -235.22572 0 1278900 -235.22572 -235.22572 -0.15576742 0.28980879 -0.51364598 -0.24346507 -235.22572 0 1279000 -235.22572 -235.22572 -0.12054636 -0.16067901 -0.59108918 0.39012911 -235.22572 0 1279100 -235.22572 -235.22572 0.0026957176 0.0040012382 0.015704895 -0.011618981 -235.22572 0 1279200 -235.22572 -235.22572 -0.010656404 -0.01578449 -0.012130834 -0.0040538892 -235.22572 0 1279300 -235.22572 -235.22572 0.0033212726 0.0093068676 -0.0036951554 0.0043521054 -235.22572 0 1279343 -235.22572 -235.22572 -0.0018154539 -0.0017662244 -0.0017580739 -0.0019220633 -235.22572 0 Loop time of 14.9549 on 1 procs for 710 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 = -235.218000441 -235.225719178 -235.225719178 Force two-norm initial, final = 1.31591 7.3948e-06 Force max component initial, final = 1.25531 4.19044e-06 Final line search alpha, max atom move = 1 4.19044e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.966 | 12.966 | 12.966 | 0.0 | 86.70 Neigh | 0.65733 | 0.65733 | 0.65733 | 0.0 | 4.40 Comm | 0.46208 | 0.46208 | 0.46208 | 0.0 | 3.09 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.01 Other | | 0.8667 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279343 -235.24592 -235.24592 -21.410167 -1.4536626 25.651295 -88.428133 -235.24592 0 1279400 -235.24611 -235.24611 -2.3708606 -3.8218479 -2.3417522 -0.94898177 -235.24611 0 1279500 -235.24611 -235.24611 0.013174265 -0.21877947 0.22938981 0.028912462 -235.24611 0 1279600 -235.24611 -235.24611 -0.030462874 -0.033849382 -0.03090849 -0.026630749 -235.24611 0 1279700 -235.24611 -235.24611 0.00091522273 3.1846809e-06 0.00081020748 0.001932276 -235.24611 0 1279800 -235.24611 -235.24611 9.7706239e-05 0.0001063817 8.6782766e-05 9.9954253e-05 -235.24611 0 1279900 -235.24611 -235.24611 7.6757447e-06 8.1866033e-06 7.0428437e-06 7.7977871e-06 -235.24611 0 1280000 -235.24611 -235.24611 -1.4202925e-09 -4.1403699e-09 2.1882828e-09 -2.3087904e-09 -235.24611 0 1280016 -235.24611 -235.24611 -6.9665282e-09 2.2471734e-08 -2.750934e-08 -1.5861978e-08 -235.24611 0 Loop time of 13.7371 on 1 procs for 673 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 = -235.245920053 -235.246113853 -235.246113853 Force two-norm initial, final = 0.205661 8.73262e-11 Force max component initial, final = 0.192894 6.00023e-11 Final line search alpha, max atom move = 1 6.00023e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.569 | 12.569 | 12.569 | 0.0 | 91.50 Neigh | 0.2138 | 0.2138 | 0.2138 | 0.0 | 1.56 Comm | 0.34446 | 0.34446 | 0.34446 | 0.0 | 2.51 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.02 Other | | 0.6069 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1280016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280016 -235.12416 -235.12416 128.79645 -121.75176 -23.802808 531.94392 -235.12416 0 1280100 -235.13054 -235.13054 1.188253 5.7949443 4.1609702 -6.3911555 -235.13054 0 1280200 -235.13064 -235.13064 -2.1506727 -1.1567444 0.097873678 -5.3931474 -235.13064 0 1280300 -235.13065 -235.13065 1.4124123 0.43006111 1.2556128 2.551563 -235.13065 0 1280400 -235.13065 -235.13065 0.93747429 0.95000099 1.2003615 0.66206037 -235.13065 0 1280500 -235.13065 -235.13065 0.38542554 0.5544951 0.59609696 0.0056845682 -235.13065 0 1280600 -235.13065 -235.13065 0.028181083 0.0013086775 0.067090955 0.016143617 -235.13065 0 1280700 -235.13065 -235.13065 -0.0051448021 -0.0085455358 0.00043424294 -0.0073231134 -235.13065 0 1280786 -235.13065 -235.13065 -0.011049888 -0.0094345079 -0.013239351 -0.010475805 -235.13065 0 Loop time of 16.5397 on 1 procs for 770 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 = -235.12416209 -235.130650266 -235.130650266 Force two-norm initial, final = 1.22069 4.27307e-05 Force max component initial, final = 1.16029 2.88869e-05 Final line search alpha, max atom move = 1 2.88869e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.085 | 14.085 | 14.085 | 0.0 | 85.16 Neigh | 1.1628 | 1.1628 | 1.1628 | 0.0 | 7.03 Comm | 0.44643 | 0.44643 | 0.44643 | 0.0 | 2.70 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 0.01 Other | | 0.8427 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 160 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 : 1280786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280786 -235.02245 -235.02245 115.74679 -117.47482 -16.022484 480.73768 -235.02245 0 1280800 -235.02679 -235.02679 15.771031 126.28876 6.2699628 -85.245631 -235.02679 0 1280900 -235.02761 -235.02761 -4.3926392 -6.9119083 10.870205 -17.136215 -235.02761 0 1281000 -235.02767 -235.02767 -0.43403889 0.77660915 -0.87403381 -1.204692 -235.02767 0 1281100 -235.02767 -235.02767 0.048933998 -0.028083082 0.17767137 -0.0027862964 -235.02767 0 1281200 -235.02767 -235.02767 0.001724398 -0.033155716 0.029249285 0.0090796251 -235.02767 0 1281300 -235.02767 -235.02767 0.015748343 0.092112603 -0.040463672 -0.0044039028 -235.02767 0 1281400 -235.02767 -235.02767 0.0043259648 0.00075678201 0.025294676 -0.013073564 -235.02767 0 1281500 -235.02767 -235.02767 0.048381625 0.061527815 0.082748763 0.00086829809 -235.02767 0 1281516 -235.02767 -235.02767 -0.00044760174 0.002842353 0.0010624143 -0.0052475725 -235.02767 0 Loop time of 15.7753 on 1 procs for 730 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 = -235.022451385 -235.027674804 -235.027674804 Force two-norm initial, final = 1.10622 1.39725e-05 Force max component initial, final = 1.04899 1.14495e-05 Final line search alpha, max atom move = 1 1.14495e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.43 | 13.43 | 13.43 | 0.0 | 85.13 Neigh | 1.1538 | 1.1538 | 1.1538 | 0.0 | 7.31 Comm | 0.3575 | 0.3575 | 0.3575 | 0.0 | 2.27 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.01 Other | | 0.8317 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 160 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 : 1281516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281516 -234.93553 -234.93553 100.14434 -106.3938 -10.262901 417.08973 -234.93553 0 1281600 -234.93936 -234.93936 -11.752432 -6.1087692 -16.351406 -12.797123 -234.93936 0 1281700 -234.93941 -234.93941 0.16828956 0.3096993 0.029913544 0.16525584 -234.93941 0 1281800 -234.93941 -234.93941 0.42578702 0.84839684 0.44027262 -0.011308392 -234.93941 0 1281900 -234.93941 -234.93941 0.098002061 -0.020441999 0.057725042 0.25672314 -234.93941 0 1282000 -234.93941 -234.93941 -0.042238201 -0.06602141 -0.077211603 0.016518409 -234.93941 0 1282100 -234.93941 -234.93941 -0.0045518292 0.047506524 0.036392977 -0.097554988 -234.93941 0 1282200 -234.93941 -234.93941 0.02887317 0.0057405435 -0.012174491 0.093053457 -234.93941 0 1282300 -234.93941 -234.93941 0.00019618713 -0.001247481 -0.00062631982 0.0024623622 -234.93941 0 1282394 -234.93941 -234.93941 -1.7676148e-05 -2.0009197e-05 -1.3885539e-05 -1.9133707e-05 -234.93941 0 Loop time of 18.3149 on 1 procs for 878 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 = -234.935525458 -234.939411892 -234.939411892 Force two-norm initial, final = 0.96166 6.79259e-08 Force max component initial, final = 0.910433 4.36959e-08 Final line search alpha, max atom move = 1 4.36959e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.053 | 16.053 | 16.053 | 0.0 | 87.65 Neigh | 0.66866 | 0.66866 | 0.66866 | 0.0 | 3.65 Comm | 0.53847 | 0.53847 | 0.53847 | 0.0 | 2.94 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0025885 | 0.0025885 | 0.0025885 | 0.0 | 0.01 Other | | 1.051 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282394 -234.86462 -234.86462 81.41364 -91.279641 -6.3835314 341.90409 -234.86462 0 1282400 -234.86637 -234.86637 28.498467 48.69752 7.5138513 29.284031 -234.86637 0 1282500 -234.86723 -234.86723 -0.37896764 -0.099531529 0.84172636 -1.8790977 -234.86723 0 1282600 -234.86723 -234.86723 -0.49253766 -0.59225409 -0.19307803 -0.69228085 -234.86723 0 1282700 -234.86723 -234.86723 -0.16464854 -0.65633143 0.073074127 0.089311668 -234.86723 0 1282800 -234.86723 -234.86723 0.0217655 0.025911929 0.01932852 0.02005605 -234.86723 0 1282900 -234.86723 -234.86723 0.00065979144 0.0033767674 -0.0032515606 0.0018541676 -234.86723 0 1283000 -234.86723 -234.86723 2.6639585e-05 7.7133618e-05 2.4409137e-05 -2.1623999e-05 -234.86723 0 1283100 -234.86723 -234.86723 0.00026685616 0.00024419385 0.00028702001 0.00026935463 -234.86723 0 1283200 -234.86723 -234.86723 -3.4389622e-07 -3.178657e-07 -4.1741402e-07 -2.9640893e-07 -234.86723 0 1283300 -234.86723 -234.86723 4.7548212e-09 1.3254547e-08 3.9596895e-09 -2.9497732e-09 -234.86723 0 1283324 -234.86723 -234.86723 1.0506724e-09 1.4705969e-10 6.3755092e-10 2.3674065e-09 -234.86723 0 Loop time of 19.0831 on 1 procs for 930 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 = -234.864616697 -234.867233609 -234.867233609 Force two-norm initial, final = 0.790497 6.32241e-12 Force max component initial, final = 0.74655 5.16901e-12 Final line search alpha, max atom move = 1 5.16901e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.867 | 16.867 | 16.867 | 0.0 | 88.39 Neigh | 0.75234 | 0.75234 | 0.75234 | 0.0 | 3.94 Comm | 0.4321 | 0.4321 | 0.4321 | 0.0 | 2.26 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0024419 | 0.0024419 | 0.0024419 | 0.0 | 0.01 Other | | 1.028 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 1283324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283324 -234.81041 -234.81041 62.667164 -71.003843 -3.9733484 262.97868 -234.81041 0 1283400 -234.81193 -234.81193 1.0788952 1.6166085 0.55125287 1.0688241 -234.81193 0 1283500 -234.81196 -234.81196 0.92939863 0.59959598 0.056411336 2.1321886 -234.81196 0 1283600 -234.81196 -234.81196 -1.1387413 -0.57436954 -1.8615328 -0.98032155 -234.81196 0 1283700 -234.81196 -234.81196 0.052988732 0.093304215 0.011364972 0.054297008 -234.81196 0 1283800 -234.81196 -234.81196 -0.00011815143 -0.063335617 0.02727126 0.035709902 -234.81196 0 1283900 -234.81196 -234.81196 -0.0065325754 0.0087315192 0.0048410195 -0.033170265 -234.81196 0 1284000 -234.81196 -234.81196 0.0021074245 0.0021216492 0.0010688179 0.0031318065 -234.81196 0 1284100 -234.81196 -234.81196 4.5867364e-05 -0.00010658205 -0.00014138334 0.00038556748 -234.81196 0 1284117 -234.81196 -234.81196 -6.1287733e-06 -2.9806584e-06 -7.7671646e-06 -7.638497e-06 -234.81196 0 Loop time of 16.2071 on 1 procs for 793 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 = -234.810414848 -234.811962455 -234.811962455 Force two-norm initial, final = 0.60842 2.75252e-08 Force max component initial, final = 0.574367 1.69668e-08 Final line search alpha, max atom move = 1 1.69668e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.46 | 14.46 | 14.46 | 0.0 | 89.22 Neigh | 0.47358 | 0.47358 | 0.47358 | 0.0 | 2.92 Comm | 0.34931 | 0.34931 | 0.34931 | 0.0 | 2.16 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0187 | 0.0187 | 0.0187 | 0.0 | 0.12 Other | | 0.9049 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1284117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284117 -234.77328 -234.77328 42.968858 -50.049888 -1.6174259 180.57389 -234.77328 0 1284200 -234.774 -234.774 0.96452699 2.3919199 4.2947094 -3.7930483 -234.774 0 1284300 -234.77401 -234.77401 0.14446875 0.19261884 -0.013190429 0.25397785 -234.77401 0 1284400 -234.77401 -234.77401 -0.092857242 -0.054356921 -0.031226913 -0.19298789 -234.77401 0 1284500 -234.77401 -234.77401 -0.011191361 -0.0038487946 -0.01414153 -0.015583758 -234.77401 0 1284600 -234.77401 -234.77401 -1.633521e-05 -5.0404049e-05 7.405184e-05 -7.2653419e-05 -234.77401 0 1284700 -234.77401 -234.77401 3.2654837e-06 1.5411896e-05 -7.8182529e-06 2.2028083e-06 -234.77401 0 1284800 -234.77401 -234.77401 4.6686429e-08 1.0155506e-07 1.4273027e-07 -1.0422605e-07 -234.77401 0 1284900 -234.77401 -234.77401 -6.472732e-09 -1.1685126e-08 1.981859e-10 -7.9312557e-09 -234.77401 0 1284944 -234.77401 -234.77401 2.1685585e-09 5.3740333e-09 -3.9036285e-09 5.0352707e-09 -234.77401 0 Loop time of 17.0018 on 1 procs for 827 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 = -234.773276407 -234.774014403 -234.774014403 Force two-norm initial, final = 0.418543 2.15264e-11 Force max component initial, final = 0.394469 1.1742e-11 Final line search alpha, max atom move = 1 1.1742e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.093 | 15.093 | 15.093 | 0.0 | 88.77 Neigh | 0.50854 | 0.50854 | 0.50854 | 0.0 | 2.99 Comm | 0.38216 | 0.38216 | 0.38216 | 0.0 | 2.25 Output | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.10 Modify | 0.0023565 | 0.0023565 | 0.0023565 | 0.0 | 0.01 Other | | 0.9994 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1284944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284944 -234.75338 -234.75338 22.562079 -27.256349 -1.1786039 96.12119 -234.75338 0 1285000 -234.75359 -234.75359 0.22204378 -8.4109798 1.1071058 7.9700053 -234.75359 0 1285100 -234.7536 -234.7536 0.058480028 0.61974522 0.16470883 -0.60901397 -234.7536 0 1285200 -234.7536 -234.7536 -0.058110441 -0.043622832 -0.08699366 -0.043714831 -234.7536 0 1285300 -234.7536 -234.7536 -0.0023773182 0.0015490098 -0.0048365511 -0.0038444132 -234.7536 0 1285400 -234.7536 -234.7536 0.00016885671 6.3736928e-05 0.00025320545 0.00018962774 -234.7536 0 1285500 -234.7536 -234.7536 -1.0277756e-08 -6.9851836e-09 -1.3746443e-08 -1.0101641e-08 -234.7536 0 1285585 -234.7536 -234.7536 -9.014786e-10 5.7815484e-10 -8.2963931e-10 -2.4529513e-09 -234.7536 0 Loop time of 13.0862 on 1 procs for 641 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 = -234.753377383 -234.753598608 -234.753598608 Force two-norm initial, final = 0.223421 1.40148e-11 Force max component initial, final = 0.21001 5.35925e-12 Final line search alpha, max atom move = 1 5.35925e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.86 | 11.86 | 11.86 | 0.0 | 90.63 Neigh | 0.22882 | 0.22882 | 0.22882 | 0.0 | 1.75 Comm | 0.33214 | 0.33214 | 0.33214 | 0.0 | 2.54 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.018127 | 0.018127 | 0.018127 | 0.0 | 0.14 Other | | 0.6464 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1285585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285585 -234.75079 -234.75079 3.136291 -3.4902301 -0.067380089 12.966483 -234.75079 0 1285600 -234.7508 -234.7508 0.02045078 0.85297239 0.93365678 -1.7252768 -234.7508 0 1285700 -234.75081 -234.75081 -0.34080811 -0.47167684 -0.29227743 -0.25847006 -234.75081 0 1285800 -234.75081 -234.75081 -0.20999031 -0.31312299 -0.3644773 0.047629364 -234.75081 0 1285900 -234.75081 -234.75081 -0.0079818573 -0.22136812 -0.042736702 0.24015925 -234.75081 0 1286000 -234.75081 -234.75081 0.2086849 0.13651071 0.24248102 0.24706297 -234.75081 0 1286100 -234.75081 -234.75081 -0.0021129293 0.00062368599 -0.0013266612 -0.0056358126 -234.75081 0 1286200 -234.75081 -234.75081 0.00015898503 4.227906e-05 -6.5599182e-05 0.00050027522 -234.75081 0 1286300 -234.75081 -234.75081 3.0569919e-07 0.00013901689 -0.00013438659 -3.7131997e-06 -234.75081 0 1286360 -234.75081 -234.75081 -8.638594e-07 -7.594346e-07 -9.9275643e-07 -8.3938718e-07 -234.75081 0 Loop time of 15.3824 on 1 procs for 775 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 = -234.750790104 -234.750806129 -234.750806129 Force two-norm initial, final = 0.0320013 3.29846e-09 Force max component initial, final = 0.0283319 2.1692e-09 Final line search alpha, max atom move = 1 2.1692e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.961 | 13.961 | 13.961 | 0.0 | 90.76 Neigh | 0.056829 | 0.056829 | 0.056829 | 0.0 | 0.37 Comm | 0.37543 | 0.37543 | 0.37543 | 0.0 | 2.44 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.050912 | 0.050912 | 0.050912 | 0.0 | 0.33 Other | | 0.9383 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43090 ave 43090 max 43090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43090 Ave neighs/atom = 371.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286360 -234.76555 -234.76555 -16.278579 19.338751 1.102866 -69.277355 -234.76555 0 1286400 -234.76566 -234.76566 -2.1362589 1.6856956 -20.155334 12.060862 -234.76566 0 1286500 -234.76567 -234.76567 -0.96447148 -1.4615202 -0.88295065 -0.54894359 -234.76567 0 1286600 -234.76567 -234.76567 0.89989808 0.95276821 0.32098248 1.4259435 -234.76567 0 1286700 -234.76567 -234.76567 -0.50376838 -0.42657255 -0.6022828 -0.48244979 -234.76567 0 1286800 -234.76567 -234.76567 0.028454297 0.20933168 0.05364164 -0.17761043 -234.76567 0 1286900 -234.76567 -234.76567 -0.085698604 -0.12502681 -0.063877425 -0.068191575 -234.76567 0 1287000 -234.76567 -234.76567 0.011527464 0.040278435 -0.0062573569 0.00056131303 -234.76567 0 1287100 -234.76567 -234.76567 0.00047110239 0.014403241 -0.011697159 -0.0012927746 -234.76567 0 1287200 -234.76567 -234.76567 5.9376616e-06 -4.9086638e-05 7.4940013e-05 -8.0403898e-06 -234.76567 0 1287204 -234.76567 -234.76567 1.243335e-06 3.7504851e-06 -1.6347012e-06 1.6142211e-06 -234.76567 0 Loop time of 16.8917 on 1 procs for 844 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 = -234.765547053 -234.76566897 -234.76566897 Force two-norm initial, final = 0.160981 1.8693e-08 Force max component initial, final = 0.151373 8.19431e-09 Final line search alpha, max atom move = 1 8.19431e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.636 | 15.636 | 15.636 | 0.0 | 92.57 Neigh | 0.094594 | 0.094594 | 0.094594 | 0.0 | 0.56 Comm | 0.32974 | 0.32974 | 0.32974 | 0.0 | 1.95 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.0023334 | 0.0023334 | 0.0023334 | 0.0 | 0.01 Other | | 0.8287 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287204 -234.79758 -234.79758 -35.733507 40.817048 1.6847498 -149.70232 -234.79758 0 1287300 -234.79811 -234.79811 2.3017815 4.2985921 0.086760636 2.5199918 -234.79811 0 1287400 -234.79811 -234.79811 0.10923447 0.27972936 -0.046918312 0.094892362 -234.79811 0 1287500 -234.79811 -234.79811 -0.0054316208 0.0089967137 -0.024230198 -0.0010613783 -234.79811 0 1287600 -234.79811 -234.79811 0.001909741 0.0049003988 0.005813178 -0.0049843538 -234.79811 0 1287700 -234.79811 -234.79811 7.3489797e-05 6.5043572e-05 7.6025478e-05 7.9400342e-05 -234.79811 0 1287800 -234.79811 -234.79811 -4.2425522e-08 2.9503748e-09 -1.3368903e-08 -1.1685804e-07 -234.79811 0 1287900 -234.79811 -234.79811 -2.9168364e-10 5.4603961e-09 -9.1359654e-10 -5.4218505e-09 -234.79811 0 1288000 -234.79811 -234.79811 -1.310068e-09 -1.2080827e-09 1.3291013e-09 -4.0512226e-09 -234.79811 0 1288100 -234.79811 -234.79811 -1.2685381e-10 -8.4400691e-10 5.8375768e-10 -1.2031219e-10 -234.79811 0 1288138 -234.79811 -234.79811 7.6310689e-10 1.3917537e-09 4.0664647e-11 8.5690235e-10 -234.79811 0 Loop time of 19.2048 on 1 procs for 934 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 = -234.797580089 -234.798111054 -234.798111054 Force two-norm initial, final = 0.346656 3.75925e-12 Force max component initial, final = 0.327086 3.04035e-12 Final line search alpha, max atom move = 1 3.04035e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 89.67 Neigh | 0.41171 | 0.41171 | 0.41171 | 0.0 | 2.14 Comm | 0.45559 | 0.45559 | 0.45559 | 0.0 | 2.37 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.00295 | 0.00295 | 0.00295 | 0.0 | 0.02 Other | | 1.112 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288138 -234.84674 -234.84674 -54.233118 61.304325 2.8290207 -226.8327 -234.84674 0 1288200 -234.84794 -234.84794 -0.49667143 0.83066645 -1.1351192 -1.1855615 -234.84794 0 1288300 -234.84796 -234.84796 -1.6513516 0.076081674 -3.4697817 -1.5603548 -234.84796 0 1288400 -234.84796 -234.84796 -0.13811655 -1.3392946 0.47868088 0.44626409 -234.84796 0 1288500 -234.84796 -234.84796 1.8693262 2.0658883 2.7901349 0.75195537 -234.84796 0 1288600 -234.84796 -234.84796 0.071010718 -0.012737962 0.22652239 -0.00075227242 -234.84796 0 1288700 -234.84796 -234.84796 0.0041271299 0.011480498 0.0038783104 -0.0029774189 -234.84796 0 1288800 -234.84796 -234.84796 -0.0039853315 -0.0012316963 -0.0080821414 -0.0026421569 -234.84796 0 1288900 -234.84796 -234.84796 2.3762163e-05 -0.00046337522 -0.00053206586 0.0010667276 -234.84796 0 1288964 -234.84796 -234.84796 -1.8881831e-07 -1.7373851e-07 -2.0411621e-07 -1.8860021e-07 -234.84796 0 Loop time of 17.1788 on 1 procs for 826 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 = -234.846740971 -234.847962749 -234.847962749 Force two-norm initial, final = 0.52483 1.12262e-09 Force max component initial, final = 0.495548 4.45856e-10 Final line search alpha, max atom move = 1 4.45856e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.126 | 15.126 | 15.126 | 0.0 | 88.05 Neigh | 0.78993 | 0.78993 | 0.78993 | 0.0 | 4.60 Comm | 0.32078 | 0.32078 | 0.32078 | 0.0 | 1.87 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0023458 | 0.0023458 | 0.0023458 | 0.0 | 0.01 Other | | 0.9396 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 103 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 : 1288964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288964 -234.91272 -234.91272 -71.736557 79.479185 5.6266925 -300.31555 -234.91272 0 1289000 -234.91477 -234.91477 1.0483769 0.72577658 3.7061574 -1.2868034 -234.91477 0 1289100 -234.91488 -234.91488 -0.30963297 -2.2039069 0.039622052 1.235386 -234.91488 0 1289200 -234.91488 -234.91488 -1.2357527 -1.8034873 -0.87611089 -1.0276598 -234.91488 0 1289300 -234.91488 -234.91488 -0.69414927 -1.2835676 -0.22047799 -0.57840224 -234.91488 0 1289400 -234.91488 -234.91488 0.12258098 0.18095174 -0.26783489 0.4546261 -234.91488 0 1289500 -234.91488 -234.91488 -0.054822517 -0.12360651 -0.14266091 0.10179987 -234.91488 0 1289600 -234.91488 -234.91488 -0.058844454 -0.080305953 -0.016328779 -0.079898631 -234.91488 0 1289700 -234.91488 -234.91488 0.0004673363 0.0016098132 0.0057359946 -0.0059437989 -234.91488 0 1289800 -234.91488 -234.91488 6.6167021e-06 1.4061482e-05 6.0500763e-05 -5.4712138e-05 -234.91488 0 1289900 -234.91488 -234.91488 4.7627473e-07 2.2770603e-06 -1.4603882e-06 6.1215212e-07 -234.91488 0 1290000 -234.91488 -234.91488 1.2784742e-07 3.2172465e-08 1.9718436e-07 1.5418543e-07 -234.91488 0 1290100 -234.91488 -234.91488 2.3109351e-08 2.8916414e-08 1.2464122e-08 2.7947515e-08 -234.91488 0 1290112 -234.91488 -234.91488 3.9147569e-09 -5.506929e-09 6.8763541e-09 1.0374846e-08 -234.91488 0 Loop time of 23.3227 on 1 procs for 1148 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 = -234.912717184 -234.914881309 -234.914881309 Force two-norm initial, final = 0.693862 3.0601e-11 Force max component initial, final = 0.65596 2.2662e-11 Final line search alpha, max atom move = 1 2.2662e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.197 | 21.197 | 21.197 | 0.0 | 90.88 Neigh | 0.51337 | 0.51337 | 0.51337 | 0.0 | 2.20 Comm | 0.41106 | 0.41106 | 0.41106 | 0.0 | 1.76 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.035683 | 0.035683 | 0.035683 | 0.0 | 0.15 Other | | 1.165 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1290112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290112 -234.99489 -234.99489 -87.317945 94.849826 9.0761423 -365.8798 -234.99489 0 1290200 -234.99814 -234.99814 -0.24955002 -1.5581309 1.6151964 -0.80571551 -234.99814 0 1290300 -234.99817 -234.99817 0.74762423 0.99622483 -1.0536054 2.3002532 -234.99817 0 1290400 -234.99817 -234.99817 -0.75499773 -0.95965972 -0.95353611 -0.35179736 -234.99817 0 1290500 -234.99817 -234.99817 0.031127138 0.25105972 0.12239148 -0.28006978 -234.99817 0 1290600 -234.99817 -234.99817 -0.077362114 -0.0097431824 -0.29501916 0.072676003 -234.99817 0 1290700 -234.99817 -234.99817 0.025763612 0.085502764 -0.16708163 0.1588697 -234.99817 0 1290800 -234.99817 -234.99817 0.01986134 -0.049397582 -0.060085451 0.16906705 -234.99817 0 1290900 -234.99817 -234.99817 0.00083806726 -0.014268892 -0.0046778057 0.021460899 -234.99817 0 1291000 -234.99817 -234.99817 0.0032048832 0.0050099523 0.0033892868 0.0012154104 -234.99817 0 1291100 -234.99817 -234.99817 -3.3307095e-06 -2.7250139e-05 3.9701763e-05 -2.2443753e-05 -234.99817 0 1291200 -234.99817 -234.99817 6.8873255e-10 7.1526404e-08 -1.2203478e-08 -5.7256728e-08 -234.99817 0 1291300 -234.99817 -234.99817 8.1604639e-09 2.4096646e-08 5.3027689e-09 -4.9180236e-09 -234.99817 0 1291321 -234.99817 -234.99817 -8.4772621e-10 1.3013959e-11 -1.067516e-09 -1.4886766e-09 -234.99817 0 Loop time of 24.9914 on 1 procs for 1209 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 = -234.994886647 -234.998171626 -234.998171626 Force two-norm initial, final = 0.844481 5.17251e-12 Force max component initial, final = 0.798971 3.25101e-12 Final line search alpha, max atom move = 1 3.25101e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.265 | 22.265 | 22.265 | 0.0 | 89.09 Neigh | 0.90387 | 0.90387 | 0.90387 | 0.0 | 3.62 Comm | 0.44046 | 0.44046 | 0.44046 | 0.0 | 1.76 Output | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.00 Modify | 0.0036573 | 0.0036573 | 0.0036573 | 0.0 | 0.01 Other | | 1.377 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 112 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 : 1291321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291321 -235.09217 -235.09217 -102.40062 105.2415 13.218263 -425.6616 -235.09217 0 1291400 -235.0966 -235.0966 6.5032271 8.9637425 3.0113139 7.5346248 -235.0966 0 1291500 -235.09669 -235.09669 2.1739321 -5.5279318 3.3079322 8.7417959 -235.09669 0 1291600 -235.09669 -235.09669 0.21131885 0.79002832 0.4062105 -0.56228229 -235.09669 0 1291700 -235.09669 -235.09669 -0.090947511 -0.23848305 -0.072563564 0.038204085 -235.09669 0 1291800 -235.09669 -235.09669 0.1408917 0.20838742 0.14214709 0.072140578 -235.09669 0 1291900 -235.09669 -235.09669 0.061976097 0.044055787 0.077380491 0.064492014 -235.09669 0 1292000 -235.09669 -235.09669 -0.0030887211 -0.022425653 -0.012201876 0.025361366 -235.09669 0 1292100 -235.09669 -235.09669 0.02198068 0.051607538 -0.00029769039 0.014632191 -235.09669 0 1292200 -235.09669 -235.09669 0.00043947536 0.0014010026 0.00087565439 -0.00095823088 -235.09669 0 1292300 -235.09669 -235.09669 0.0001107962 0.00043765892 0.00058428247 -0.00068955278 -235.09669 0 1292400 -235.09669 -235.09669 2.4839238e-07 -2.4547346e-05 2.8275608e-05 -2.9830852e-06 -235.09669 0 1292500 -235.09669 -235.09669 2.5018683e-08 9.5717968e-08 1.0892026e-07 -1.2958218e-07 -235.09669 0 1292600 -235.09669 -235.09669 -6.7200425e-09 -8.6174555e-09 2.5371314e-09 -1.4079803e-08 -235.09669 0 1292629 -235.09669 -235.09669 1.1909075e-09 2.5223477e-09 1.9760033e-09 -9.2562857e-10 -235.09669 0 Loop time of 26.8301 on 1 procs for 1308 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 = -235.092170051 -235.096689077 -235.096689077 Force two-norm initial, final = 0.979848 1.25108e-11 Force max component initial, final = 0.929241 5.50371e-12 Final line search alpha, max atom move = 1 5.50371e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.072 | 24.072 | 24.072 | 0.0 | 89.72 Neigh | 0.81801 | 0.81801 | 0.81801 | 0.0 | 3.05 Comm | 0.58421 | 0.58421 | 0.58421 | 0.0 | 2.18 Output | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.00 Modify | 0.0035875 | 0.0035875 | 0.0035875 | 0.0 | 0.01 Other | | 1.352 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1292629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292629 -235.20279 -235.20279 -114.31458 109.81691 19.118342 -471.87898 -235.20279 0 1292700 -235.20837 -235.20837 -9.3811689 19.516101 -19.433255 -28.226353 -235.20837 0 1292800 -235.20849 -235.20849 -2.5494542 -3.5000264 -2.0810765 -2.0672598 -235.20849 0 1292900 -235.20849 -235.20849 -0.15926455 -0.74767341 -0.39316668 0.66304643 -235.20849 0 1293000 -235.20849 -235.20849 0.041373948 0.055737296 0.099238597 -0.03085405 -235.20849 0 1293100 -235.20849 -235.20849 -0.16397793 -0.090574209 -0.23485271 -0.16650687 -235.20849 0 1293200 -235.20849 -235.20849 -0.0023451879 -0.018622726 -0.020999785 0.032586948 -235.20849 0 1293300 -235.20849 -235.20849 -0.026417176 -0.029753808 -0.0088689563 -0.040628765 -235.20849 0 1293400 -235.20849 -235.20849 -0.021324445 -0.001073606 -0.041698611 -0.021201119 -235.20849 0 1293500 -235.20849 -235.20849 -0.00010691429 -0.00026289939 1.2291652e-05 -7.013515e-05 -235.20849 0 1293600 -235.20849 -235.20849 -1.8401157e-05 0.00021289268 -0.00018084394 -8.7252203e-05 -235.20849 0 1293700 -235.20849 -235.20849 -5.6497865e-05 -8.5199167e-05 -3.0511093e-05 -5.3783334e-05 -235.20849 0 1293800 -235.20849 -235.20849 8.7797394e-09 9.0879342e-09 1.0568862e-08 6.6824221e-09 -235.20849 0 1293853 -235.20849 -235.20849 -3.7431488e-09 -2.1455756e-09 -3.2261432e-09 -5.8577277e-09 -235.20849 0 Loop time of 25.5105 on 1 procs for 1224 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 = -235.202786175 -235.208492139 -235.208492139 Force two-norm initial, final = 1.08337 2.35857e-11 Force max component initial, final = 1.02978 1.27847e-11 Final line search alpha, max atom move = 1 1.27847e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.871 | 22.871 | 22.871 | 0.0 | 89.65 Neigh | 0.78237 | 0.78237 | 0.78237 | 0.0 | 3.07 Comm | 0.58718 | 0.58718 | 0.58718 | 0.0 | 2.30 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.00 Modify | 0.024187 | 0.024187 | 0.024187 | 0.0 | 0.09 Other | | 1.245 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1293853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293853 -235.32391 -235.32391 -122.27896 108.58733 27.984563 -503.40876 -235.32391 0 1293900 -235.33027 -235.33027 -8.1738691 28.11851 49.426063 -102.06618 -235.33027 0 1294000 -235.33058 -235.33058 -1.836368 -2.8413029 0.75017993 -3.4179811 -235.33058 0 1294100 -235.33058 -235.33058 0.34725487 0.066441597 0.31735939 0.65796362 -235.33058 0 1294200 -235.33058 -235.33058 0.4633603 0.42225646 0.91082741 0.05699704 -235.33058 0 1294300 -235.33058 -235.33058 -0.12972977 -0.070549766 -0.12929873 -0.18934081 -235.33058 0 1294400 -235.33058 -235.33058 -0.033856628 0.0055085063 -0.12843628 0.021357889 -235.33058 0 1294500 -235.33058 -235.33058 -0.015189176 -0.05992769 -0.034002949 0.04836311 -235.33058 0 1294600 -235.33058 -235.33058 -0.00043268588 -0.00091055439 -0.0018628969 0.0014753936 -235.33058 0 1294700 -235.33058 -235.33058 -4.4517192e-05 -2.9974978e-05 3.7926747e-05 -0.00014150335 -235.33058 0 1294800 -235.33058 -235.33058 -5.2243424e-06 -1.9797431e-05 1.2274818e-05 -8.1504144e-06 -235.33058 0 1294805 -235.33058 -235.33058 1.2631186e-06 -2.2353309e-07 -3.588753e-07 4.3717642e-06 -235.33058 0 Loop time of 19.7414 on 1 procs for 952 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 = -235.323908366 -235.330584255 -235.330584255 Force two-norm initial, final = 1.15275 1.73661e-08 Force max component initial, final = 1.09818 9.5382e-09 Final line search alpha, max atom move = 1 9.5382e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.361 | 17.361 | 17.361 | 0.0 | 87.94 Neigh | 0.82863 | 0.82863 | 0.82863 | 0.0 | 4.20 Comm | 0.47503 | 0.47503 | 0.47503 | 0.0 | 2.41 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0027416 | 0.0027416 | 0.0027416 | 0.0 | 0.01 Other | | 1.074 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 101 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 : 1294805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294805 -235.45138 -235.45138 -125.70353 98.405343 39.718885 -515.23483 -235.45138 0 1294900 -235.45856 -235.45856 1.3563448 3.9951064 8.7418476 -8.6679195 -235.45856 0 1295000 -235.45859 -235.45859 -2.5246729 -3.4059978 -3.2772327 -0.89078805 -235.45859 0 1295100 -235.4586 -235.4586 -0.36396037 -0.70771803 -0.60942339 0.22526031 -235.4586 0 1295200 -235.4586 -235.4586 -0.027707115 -0.068580007 0.019593021 -0.03413436 -235.4586 0 1295300 -235.4586 -235.4586 -0.0044079656 -0.121127 0.19133453 -0.083431419 -235.4586 0 1295400 -235.4586 -235.4586 0.028695266 -0.022311071 -0.017148041 0.12554491 -235.4586 0 1295484 -235.4586 -235.4586 -0.013204882 -0.019966683 -0.0080783621 -0.0115696 -235.4586 0 Loop time of 14.4657 on 1 procs for 679 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 = -235.451382559 -235.458597382 -235.458597382 Force two-norm initial, final = 1.17634 6.67392e-05 Force max component initial, final = 1.12354 4.35139e-05 Final line search alpha, max atom move = 1 4.35139e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.435 | 12.435 | 12.435 | 0.0 | 85.96 Neigh | 0.92023 | 0.92023 | 0.92023 | 0.0 | 6.36 Comm | 0.35288 | 0.35288 | 0.35288 | 0.0 | 2.44 Output | 0.016602 | 0.016602 | 0.016602 | 0.0 | 0.11 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.01 Other | | 0.7394 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 120 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 : 1295484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295484 -235.57945 -235.57945 -125.41768 77.257511 54.119266 -507.62981 -235.57945 0 1295500 -235.58519 -235.58519 -85.150068 -50.185477 -106.13837 -99.126352 -235.58519 0 1295600 -235.58651 -235.58651 1.2388139 -1.5945731 6.5768798 -1.2658649 -235.58651 0 1295700 -235.58657 -235.58657 0.70047813 2.8660775 1.0995161 -1.8641592 -235.58657 0 1295800 -235.58658 -235.58658 -0.08222833 0.48476355 0.2753121 -1.0067606 -235.58658 0 1295900 -235.58658 -235.58658 -0.080906175 -0.54348605 1.0498171 -0.74904961 -235.58658 0 1296000 -235.58658 -235.58658 -0.019208363 0.034212235 -0.078260458 -0.013576867 -235.58658 0 1296100 -235.58658 -235.58658 0.042179683 0.072279144 0.036822973 0.017436932 -235.58658 0 1296200 -235.58658 -235.58658 -0.0056758023 0.037542586 0.030742288 -0.08531228 -235.58658 0 1296300 -235.58658 -235.58658 -0.00012308623 -0.00018585546 0.00022865537 -0.00041205862 -235.58658 0 1296400 -235.58658 -235.58658 -2.9842552e-06 -4.5000624e-06 -3.0088591e-06 -1.4438441e-06 -235.58658 0 1296500 -235.58658 -235.58658 -1.5322901e-09 -5.2315598e-09 -1.2844414e-08 1.3479104e-08 -235.58658 0 1296561 -235.58658 -235.58658 -1.5330044e-08 -2.2317376e-08 -1.5651236e-08 -8.0215197e-09 -235.58658 0 Loop time of 23.035 on 1 procs for 1077 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 = -235.579452356 -235.586577877 -235.586577877 Force two-norm initial, final = 1.15482 6.23421e-11 Force max component initial, final = 1.10652 4.86193e-11 Final line search alpha, max atom move = 1 4.86193e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.893 | 19.893 | 19.893 | 0.0 | 86.36 Neigh | 1.3662 | 1.3662 | 1.3662 | 0.0 | 5.93 Comm | 0.5699 | 0.5699 | 0.5699 | 0.0 | 2.47 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.00 Modify | 0.0031364 | 0.0031364 | 0.0031364 | 0.0 | 0.01 Other | | 1.202 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 198 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296561 -235.70083 -235.70083 -116.81362 46.794885 72.230525 -469.46627 -235.70083 0 1296600 -235.70621 -235.70621 -31.894498 -14.576879 -20.210959 -60.895654 -235.70621 0 1296700 -235.70696 -235.70696 16.607522 7.2958834 27.297399 15.229284 -235.70696 0 1296800 -235.70709 -235.70709 -0.26228671 -0.29643769 -0.3349859 -0.15543653 -235.70709 0 1296900 -235.70709 -235.70709 -0.16707211 -0.019108734 -0.13406334 -0.34804424 -235.70709 0 1297000 -235.70709 -235.70709 0.085939251 0.081112166 0.073323151 0.10338244 -235.70709 0 1297100 -235.70709 -235.70709 0.044890925 0.02953825 0.092353486 0.012781039 -235.70709 0 1297200 -235.70709 -235.70709 0.0022412323 0.015100944 0.0016479619 -0.010025209 -235.70709 0 1297300 -235.70709 -235.70709 0.00086752741 0.0010820491 0.0011800451 0.000340488 -235.70709 0 1297400 -235.70709 -235.70709 6.4315074e-08 2.0391273e-08 -1.0759279e-07 2.8014674e-07 -235.70709 0 1297407 -235.70709 -235.70709 -1.9798476e-08 -6.8989079e-08 2.9785107e-11 9.5638652e-09 -235.70709 0 Loop time of 18.6747 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 = -235.700834215 -235.707088094 -235.707088094 Force two-norm initial, final = 1.06792 1.68051e-10 Force max component initial, final = 1.02295 1.50251e-10 Final line search alpha, max atom move = 1 1.50251e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.767 | 15.767 | 15.767 | 0.0 | 84.43 Neigh | 1.5622 | 1.5622 | 1.5622 | 0.0 | 8.37 Comm | 0.62196 | 0.62196 | 0.62196 | 0.0 | 3.33 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0189 | 0.0189 | 0.0189 | 0.0 | 0.10 Other | | 0.7047 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 230 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297407 -235.80715 -235.80715 -101.64976 5.5499109 92.861983 -403.36119 -235.80715 0 1297500 -235.81181 -235.81181 8.2924488 -0.18255214 10.585752 14.474147 -235.81181 0 1297600 -235.81186 -235.81186 0.19520959 0.038789833 1.1469472 -0.60010822 -235.81186 0 1297700 -235.81186 -235.81186 -0.34244335 -0.12618247 0.0036881069 -0.90483568 -235.81186 0 1297800 -235.81186 -235.81186 -0.030740436 -0.1384247 -0.18860994 0.23481333 -235.81186 0 1297900 -235.81186 -235.81186 0.0027456814 0.0033800252 0.0040288442 0.00082817465 -235.81186 0 1298000 -235.81186 -235.81186 0.00013254423 3.7135728e-05 0.00021952726 0.00014096971 -235.81186 0 1298100 -235.81186 -235.81186 2.5999712e-06 2.5659943e-07 4.8337312e-06 2.709583e-06 -235.81186 0 1298200 -235.81186 -235.81186 4.6449139e-09 8.2604281e-09 1.6628364e-09 4.0114772e-09 -235.81186 0 1298278 -235.81186 -235.81186 -1.2042483e-08 -1.1556543e-08 -3.3111661e-09 -2.125974e-08 -235.81186 0 Loop time of 18.4232 on 1 procs for 871 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 = -235.807147857 -235.811862367 -235.811862367 Force two-norm initial, final = 0.926028 5.35581e-11 Force max component initial, final = 0.878622 4.63177e-11 Final line search alpha, max atom move = 1 4.63177e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.981 | 15.981 | 15.981 | 0.0 | 86.74 Neigh | 0.93735 | 0.93735 | 0.93735 | 0.0 | 5.09 Comm | 0.42989 | 0.42989 | 0.42989 | 0.0 | 2.33 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.11 Modify | 0.018857 | 0.018857 | 0.018857 | 0.0 | 0.10 Other | | 1.036 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 124 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 : 1298278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298278 -235.89024 -235.89024 -79.136484 -41.788577 114.60644 -310.22731 -235.89024 0 1298300 -235.89267 -235.89267 -3.1858221 4.7046447 10.774845 -25.036956 -235.89267 0 1298400 -235.89308 -235.89308 -5.4182363 -9.6475 -11.125999 4.51879 -235.89308 0 1298500 -235.89309 -235.89309 0.14000136 -1.3962642 1.332636 0.4836323 -235.89309 0 1298600 -235.89309 -235.89309 -0.22881275 -0.62999126 -0.5887211 0.53227411 -235.89309 0 1298700 -235.89309 -235.89309 -0.26243175 -0.2120889 -0.49760371 -0.07760264 -235.89309 0 1298800 -235.89309 -235.89309 -0.00025652985 -0.0022976522 -0.0039007577 0.0054288204 -235.89309 0 1298900 -235.89309 -235.89309 0.00026633686 0.00026216414 0.00024335715 0.00029348929 -235.89309 0 1299000 -235.89309 -235.89309 -2.553487e-06 5.812874e-05 -5.8116926e-05 -7.6722751e-06 -235.89309 0 1299093 -235.89309 -235.89309 8.0996698e-08 8.9077132e-08 9.7888007e-08 5.6024957e-08 -235.89309 0 Loop time of 16.9567 on 1 procs for 815 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.890236938 -235.893088858 -235.893088858 Force two-norm initial, final = 0.744287 3.15011e-10 Force max component initial, final = 0.675567 2.13087e-10 Final line search alpha, max atom move = 1 2.13087e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.869 | 14.869 | 14.869 | 0.0 | 87.69 Neigh | 0.59947 | 0.59947 | 0.59947 | 0.0 | 3.54 Comm | 0.40284 | 0.40284 | 0.40284 | 0.0 | 2.38 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0023794 | 0.0023794 | 0.0023794 | 0.0 | 0.01 Other | | 1.083 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1299093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299093 -235.94397 -235.94397 -51.451335 -91.68831 135.59052 -198.25621 -235.94397 0 1299100 -235.94479 -235.94479 0.569787 15.703069 -8.5301273 -5.4635811 -235.94479 0 1299200 -235.94518 -235.94518 1.6616059 -0.13397111 4.5417744 0.57701454 -235.94518 0 1299300 -235.9452 -235.9452 -0.56320266 0.41165245 -0.91632858 -1.1849319 -235.9452 0 1299400 -235.9452 -235.9452 -0.094288425 0.10424254 -0.96418792 0.57708011 -235.9452 0 1299500 -235.9452 -235.9452 -0.0045836419 0.012735387 -0.076457493 0.049971181 -235.9452 0 1299600 -235.9452 -235.9452 -1.9799172e-05 6.8164337e-05 5.7253362e-05 -0.00018481522 -235.9452 0 1299700 -235.9452 -235.9452 -1.8584803e-07 -1.0848316e-06 6.8685268e-07 -1.5956513e-07 -235.9452 0 1299707 -235.9452 -235.9452 2.7045534e-07 6.1621624e-07 4.9904276e-07 -3.0389298e-07 -235.9452 0 Loop time of 13.0399 on 1 procs for 614 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 = -235.943974083 -235.945201088 -235.945201088 Force two-norm initial, final = 0.569846 1.85212e-09 Force max component initial, final = 0.431645 1.34163e-09 Final line search alpha, max atom move = 1 1.34163e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.402 | 11.402 | 11.402 | 0.0 | 87.44 Neigh | 0.61367 | 0.61367 | 0.61367 | 0.0 | 4.71 Comm | 0.1568 | 0.1568 | 0.1568 | 0.0 | 1.20 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.01 Other | | 0.8656 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1299707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299707 -235.96613 -235.96613 -21.283789 -136.17489 152.28841 -79.964885 -235.96613 0 1299800 -235.96642 -235.96642 -2.6699792 -4.2981073 1.3625313 -5.0743616 -235.96642 0 1299900 -235.96643 -235.96643 -0.21304324 -0.43110307 -0.14081005 -0.06721659 -235.96643 0 1300000 -235.96643 -235.96643 -0.30686763 -0.20667106 -0.60491734 -0.10901449 -235.96643 0 1300100 -235.96643 -235.96643 -0.029813221 -0.0029473053 0.0066408735 -0.093133231 -235.96643 0 1300200 -235.96643 -235.96643 -0.067681322 -0.039907862 -0.020337509 -0.14279859 -235.96643 0 1300300 -235.96643 -235.96643 -0.015653837 0.0016940738 0.012221081 -0.060876666 -235.96643 0 1300400 -235.96643 -235.96643 -0.0076097405 -0.002614592 0.00064702193 -0.020861652 -235.96643 0 1300500 -235.96643 -235.96643 -7.0085051e-05 0.00038023406 0.00045337188 -0.0010438611 -235.96643 0 1300600 -235.96643 -235.96643 -9.8995972e-06 -1.246905e-05 -9.7052332e-06 -7.5245079e-06 -235.96643 0 1300700 -235.96643 -235.96643 -7.2174263e-08 -2.9910043e-08 1.6556859e-07 -3.5218134e-07 -235.96643 0 1300800 -235.96643 -235.96643 -5.3558842e-08 -2.635231e-09 -1.4624909e-07 -1.1792202e-08 -235.96643 0 1300826 -235.96643 -235.96643 -1.8064348e-08 -1.3832847e-08 -1.6023851e-08 -2.4336346e-08 -235.96643 0 Loop time of 22.5474 on 1 procs for 1119 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 = -235.966130569 -235.966427405 -235.966427405 Force two-norm initial, final = 0.47982 9.76426e-11 Force max component initial, final = 0.331521 5.29806e-11 Final line search alpha, max atom move = 1 5.29806e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.639 | 20.639 | 20.639 | 0.0 | 91.54 Neigh | 0.23976 | 0.23976 | 0.23976 | 0.0 | 1.06 Comm | 0.4376 | 0.4376 | 0.4376 | 0.0 | 1.94 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.00 Modify | 0.019325 | 0.019325 | 0.019325 | 0.0 | 0.09 Other | | 1.211 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1300826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300826 -235.95913 -235.95913 6.6303583 -170.57945 162.09019 28.380343 -235.95913 0 1300900 -235.95928 -235.95928 -0.22734367 -0.63569253 -0.33731255 0.29097407 -235.95928 0 1301000 -235.95928 -235.95928 0.2935957 -1.0344159 1.0447398 0.87046322 -235.95928 0 1301100 -235.95928 -235.95928 0.23846561 0.48890583 0.3131697 -0.086678689 -235.95928 0 1301200 -235.95928 -235.95928 -0.024945152 -0.039897933 -0.024653892 -0.010283631 -235.95928 0 1301300 -235.95928 -235.95928 0.009425737 0.015904456 0.0053180426 0.007054712 -235.95928 0 1301400 -235.95928 -235.95928 -0.0068569519 -0.010805676 -5.2395145e-05 -0.0097127851 -235.95928 0 1301500 -235.95928 -235.95928 -0.014001318 -0.019938623 -0.0062047727 -0.015860557 -235.95928 0 1301600 -235.95928 -235.95928 -4.522945e-05 -0.0017344188 0.0015816039 1.712655e-05 -235.95928 0 1301684 -235.95928 -235.95928 -4.42351e-06 -4.3598112e-06 -4.265524e-06 -4.6451949e-06 -235.95928 0 Loop time of 17.1486 on 1 procs for 858 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 = -235.959126406 -235.959281415 -235.959281415 Force two-norm initial, final = 0.516402 4.68662e-08 Force max component initial, final = 0.37132 1.01115e-08 Final line search alpha, max atom move = 1 1.01115e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.738 | 15.738 | 15.738 | 0.0 | 91.77 Neigh | 0.098199 | 0.098199 | 0.098199 | 0.0 | 0.57 Comm | 0.33938 | 0.33938 | 0.33938 | 0.0 | 1.98 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.002239 | 0.002239 | 0.002239 | 0.0 | 0.01 Other | | 0.9703 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301684 -235.92918 -235.92918 29.884064 -190.78242 163.14421 117.2904 -235.92918 0 1301700 -235.92965 -235.92965 0.020146154 25.648037 -14.13706 -11.450538 -235.92965 0 1301800 -235.92971 -235.92971 0.40037332 -0.24657586 0.94961282 0.49808299 -235.92971 0 1301900 -235.92971 -235.92971 -0.25512763 0.050168315 -0.34259859 -0.47295262 -235.92971 0 1302000 -235.92971 -235.92971 0.12518368 0.11574876 0.14639637 0.1134059 -235.92971 0 1302100 -235.92971 -235.92971 0.03269633 -0.01708317 0.076173683 0.038998477 -235.92971 0 1302152 -235.92971 -235.92971 0.014235552 0.022651975 0.004301365 0.015753315 -235.92971 0 Loop time of 9.80172 on 1 procs for 468 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 = -235.929182497 -235.929708537 -235.929708537 Force two-norm initial, final = 0.60651 7.85214e-05 Force max component initial, final = 0.415305 4.93312e-05 Final line search alpha, max atom move = 1 4.93312e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6518 | 8.6518 | 8.6518 | 0.0 | 88.27 Neigh | 0.42376 | 0.42376 | 0.42376 | 0.0 | 4.32 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 2.44 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.01 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.01 Other | | 0.485 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 57 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 : 1302152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302152 -235.88445 -235.88445 45.146033 -196.0912 155.55561 175.97369 -235.88445 0 1302200 -235.88538 -235.88538 -3.6683629 -4.7123764 -4.8179067 -1.4748054 -235.88538 0 1302300 -235.88543 -235.88543 1.3574467 5.3868265 5.6367213 -6.9512077 -235.88543 0 1302400 -235.88543 -235.88543 -0.035334849 -0.048619758 0.28546003 -0.34284482 -235.88543 0 1302500 -235.88543 -235.88543 0.13070965 0.60662205 0.0060631017 -0.22055619 -235.88543 0 1302600 -235.88543 -235.88543 0.12080745 0.14723414 0.15456679 0.060621408 -235.88543 0 1302700 -235.88543 -235.88543 -0.0045305015 0.0089492311 -0.011805108 -0.010735627 -235.88543 0 1302800 -235.88543 -235.88543 -0.00014028774 -0.00070701133 4.1142308e-05 0.00024500579 -235.88543 0 1302859 -235.88543 -235.88543 2.650574e-05 2.6130655e-05 2.6231622e-05 2.7154944e-05 -235.88543 0 Loop time of 15.0057 on 1 procs for 707 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 = -235.884450502 -235.885430847 -235.885430847 Force two-norm initial, final = 0.67272 1.09527e-07 Force max component initial, final = 0.426897 5.91119e-08 Final line search alpha, max atom move = 1 5.91119e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 86.15 Neigh | 0.84886 | 0.84886 | 0.84886 | 0.0 | 5.66 Comm | 0.42769 | 0.42769 | 0.42769 | 0.0 | 2.85 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0022519 | 0.0022519 | 0.0022519 | 0.0 | 0.02 Other | | 0.7991 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1302859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302859 -235.83309 -235.83309 52.160312 -187.46805 140.85525 203.09374 -235.83309 0 1302900 -235.83428 -235.83428 0.23021169 -1.3039601 0.36289196 1.6317032 -235.83428 0 1303000 -235.83432 -235.83432 -1.7469234 0.69303614 -1.3056849 -4.6281214 -235.83432 0 1303100 -235.83432 -235.83432 6.7764716e-05 -0.30074534 0.64466749 -0.34371885 -235.83432 0 1303200 -235.83432 -235.83432 -0.077813937 -0.20929961 -0.026017781 0.0018755785 -235.83432 0 1303300 -235.83432 -235.83432 0.067930527 0.071750373 0.089948637 0.04209257 -235.83432 0 1303400 -235.83432 -235.83432 -0.041440038 -0.057308439 -0.029850901 -0.037160774 -235.83432 0 1303500 -235.83432 -235.83432 -0.019607954 -0.037454234 0.016440464 -0.037810094 -235.83432 0 1303600 -235.83432 -235.83432 -0.00060362146 -0.00034714167 -0.00083347357 -0.00063024916 -235.83432 0 1303700 -235.83432 -235.83432 -2.6818437e-07 4.6796553e-06 -5.4173595e-06 -6.6848945e-08 -235.83432 0 1303760 -235.83432 -235.83432 -1.0130609e-06 -1.2985881e-06 -3.9624773e-07 -1.3443467e-06 -235.83432 0 Loop time of 18.7273 on 1 procs for 901 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 = -235.833091139 -235.834323498 -235.834323498 Force two-norm initial, final = 0.684076 4.20508e-09 Force max component initial, final = 0.44219 2.92673e-09 Final line search alpha, max atom move = 1 2.92673e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.59 | 16.59 | 16.59 | 0.0 | 88.59 Neigh | 0.81898 | 0.81898 | 0.81898 | 0.0 | 4.37 Comm | 0.37961 | 0.37961 | 0.37961 | 0.0 | 2.03 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0026958 | 0.0026958 | 0.0026958 | 0.0 | 0.01 Other | | 0.9354 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1303760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303760 -235.78213 -235.78213 52.574658 -167.34171 120.54564 204.52004 -235.78213 0 1303800 -235.78324 -235.78324 3.26427 1.2845861 3.6533174 4.8549064 -235.78324 0 1303900 -235.78333 -235.78333 -0.35282568 -0.74125453 -0.22645983 -0.090762674 -235.78333 0 1304000 -235.78333 -235.78333 -0.048479644 -0.19077766 0.13879819 -0.09345946 -235.78333 0 1304100 -235.78333 -235.78333 -0.059550438 -0.045846803 -0.056464601 -0.076339909 -235.78333 0 1304200 -235.78333 -235.78333 1.2725349e-05 -0.00088226801 0.00054182721 0.00037861685 -235.78333 0 1304300 -235.78333 -235.78333 -4.0938638e-05 -0.00013822602 0.0001189686 -0.00010355849 -235.78333 0 1304400 -235.78333 -235.78333 -1.6270515e-07 4.6571392e-07 -6.6953375e-07 -2.8429561e-07 -235.78333 0 1304421 -235.78333 -235.78333 3.8753818e-07 -9.4106114e-08 -1.5177958e-07 1.4085002e-06 -235.78333 0 Loop time of 13.823 on 1 procs for 661 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 = -235.782128283 -235.783327265 -235.783327265 Force two-norm initial, final = 0.641679 3.09827e-09 Force max component initial, final = 0.445353 3.0668e-09 Final line search alpha, max atom move = 1 3.0668e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.039 | 12.039 | 12.039 | 0.0 | 87.09 Neigh | 0.6952 | 0.6952 | 0.6952 | 0.0 | 5.03 Comm | 0.34394 | 0.34394 | 0.34394 | 0.0 | 2.49 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 0.7428 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1304421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304421 -235.73703 -235.73703 46.851707 -138.77374 97.218294 182.11057 -235.73703 0 1304500 -235.73795 -235.73795 -1.4162256 -4.6254762 1.2728527 -0.89605313 -235.73795 0 1304600 -235.73797 -235.73797 -0.080535762 -0.19478605 -0.39033534 0.34351411 -235.73797 0 1304700 -235.73797 -235.73797 -0.04593371 -0.33867464 0.023147153 0.17772636 -235.73797 0 1304800 -235.73797 -235.73797 -0.011854076 -0.0041829874 -0.019083903 -0.012295337 -235.73797 0 1304885 -235.73797 -235.73797 -0.004252623 -0.0074519085 -0.0010184599 -0.0042875007 -235.73797 0 Loop time of 9.68062 on 1 procs for 464 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 = -235.737031707 -235.737967638 -235.737967638 Force two-norm initial, final = 0.550216 1.9012e-05 Force max component initial, final = 0.396607 1.62343e-05 Final line search alpha, max atom move = 1 1.62343e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5103 | 8.5103 | 8.5103 | 0.0 | 87.91 Neigh | 0.4649 | 0.4649 | 0.4649 | 0.0 | 4.80 Comm | 0.18957 | 0.18957 | 0.18957 | 0.0 | 1.96 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.01 Other | | 0.5143 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1304885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304885 -235.70171 -235.70171 37.134488 -103.44125 71.250607 143.5941 -235.70171 0 1304900 -235.70222 -235.70222 -2.3458924 -3.0249517 -3.3036749 -0.7090505 -235.70222 0 1305000 -235.70229 -235.70229 -0.34099637 -0.19000818 -0.38058284 -0.45239809 -235.70229 0 1305100 -235.70229 -235.70229 -0.15032721 -0.35819965 -0.17377429 0.080992318 -235.70229 0 1305200 -235.70229 -235.70229 0.27794245 0.93643 0.17652992 -0.27913256 -235.70229 0 1305300 -235.70229 -235.70229 -0.091112015 -0.11438452 -0.11963092 -0.039320599 -235.70229 0 1305400 -235.70229 -235.70229 -0.0035333634 0.0047263651 5.621289e-05 -0.015382668 -235.70229 0 1305500 -235.70229 -235.70229 -0.001611608 -0.00046352494 0.00013523307 -0.0045065322 -235.70229 0 1305600 -235.70229 -235.70229 -1.3139485e-05 -4.2307632e-05 1.6709406e-05 -1.382023e-05 -235.70229 0 1305616 -235.70229 -235.70229 -0.00075778052 -0.00076081738 -0.00074451844 -0.00076800574 -235.70229 0 Loop time of 14.852 on 1 procs for 731 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 = -235.701714576 -235.702292246 -235.702292246 Force two-norm initial, final = 0.422388 2.87273e-06 Force max component initial, final = 0.312762 1.6727e-06 Final line search alpha, max atom move = 1 1.6727e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.549 | 13.549 | 13.549 | 0.0 | 91.23 Neigh | 0.37509 | 0.37509 | 0.37509 | 0.0 | 2.53 Comm | 0.36057 | 0.36057 | 0.36057 | 0.0 | 2.43 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.01 Other | | 0.5648 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1305616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305616 -235.67874 -235.67874 23.59992 -66.656819 44.554797 92.901782 -235.67874 0 1305700 -235.67899 -235.67899 0.087788522 0.71874687 0.072054462 -0.52743577 -235.67899 0 1305800 -235.67899 -235.67899 0.15552973 -0.26398561 0.35564981 0.37492498 -235.67899 0 1305900 -235.67899 -235.67899 -0.030734347 0.061216082 -0.050792465 -0.10262666 -235.67899 0 1306000 -235.67899 -235.67899 0.011561588 0.011731268 0.013249895 0.009703603 -235.67899 0 1306100 -235.67899 -235.67899 -0.0003244952 -0.0002711276 -0.00037900752 -0.00032335049 -235.67899 0 1306200 -235.67899 -235.67899 -2.5107069e-07 -2.4159811e-07 -1.1416446e-06 6.300306e-07 -235.67899 0 1306300 -235.67899 -235.67899 -5.0208806e-09 -1.8351295e-08 1.8001107e-08 -1.4712454e-08 -235.67899 0 1306400 -235.67899 -235.67899 3.1042534e-09 1.0618163e-09 3.9047144e-09 4.3462295e-09 -235.67899 0 1306428 -235.67899 -235.67899 4.5860111e-09 3.7236198e-09 2.4767441e-09 7.5576693e-09 -235.67899 0 Loop time of 16.3627 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 = -235.678743886 -235.678991888 -235.678991888 Force two-norm initial, final = 0.2719 1.97095e-11 Force max component initial, final = 0.202368 1.64623e-11 Final line search alpha, max atom move = 1 1.64623e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.818 | 14.818 | 14.818 | 0.0 | 90.56 Neigh | 0.25158 | 0.25158 | 0.25158 | 0.0 | 1.54 Comm | 0.5073 | 0.5073 | 0.5073 | 0.0 | 3.10 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0022304 | 0.0022304 | 0.0022304 | 0.0 | 0.01 Other | | 0.7835 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1306428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306428 -235.66959 -235.66959 9.1486561 -26.596124 17.301718 36.740375 -235.66959 0 1306500 -235.66964 -235.66964 -0.0022065257 -0.033308197 0.17184075 -0.14515213 -235.66964 0 1306600 -235.66964 -235.66964 -0.13801232 -0.12601662 -0.22336933 -0.064651018 -235.66964 0 1306700 -235.66964 -235.66964 0.1984738 0.1756241 0.43525991 -0.015462628 -235.66964 0 1306800 -235.66964 -235.66964 -0.00092801964 -0.024922213 -0.027555412 0.049693566 -235.66964 0 1306900 -235.66964 -235.66964 -0.038119026 -0.030555579 -0.026661935 -0.057139563 -235.66964 0 1307000 -235.66964 -235.66964 -0.00493799 -0.038673521 0.011927358 0.011932193 -235.66964 0 1307100 -235.66964 -235.66964 0.024175492 0.040025432 0.0083376719 0.024163372 -235.66964 0 1307200 -235.66964 -235.66964 -0.010390046 -0.010512229 -0.017032563 -0.0036253463 -235.66964 0 1307231 -235.66964 -235.66964 0.00012989771 0.0037519807 -0.0025209324 -0.00084135511 -235.66964 0 Loop time of 16.0768 on 1 procs for 803 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 = -235.669592375 -235.669637834 -235.669637834 Force two-norm initial, final = 0.107895 1.00349e-05 Force max component initial, final = 0.0800367 8.17396e-06 Final line search alpha, max atom move = 1 8.17396e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.649 | 14.649 | 14.649 | 0.0 | 91.12 Neigh | 0.19792 | 0.19792 | 0.19792 | 0.0 | 1.23 Comm | 0.38052 | 0.38052 | 0.38052 | 0.0 | 2.37 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.01 Other | | 0.847 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307231 -235.67481 -235.67481 -5.1032976 14.419377 -9.1318602 -20.597409 -235.67481 0 1307300 -235.67483 -235.67483 1.3241156 -0.18755289 1.0682183 3.0916815 -235.67483 0 1307400 -235.67483 -235.67483 -0.054364744 -0.16155538 0.11693618 -0.11847504 -235.67483 0 1307500 -235.67483 -235.67483 -0.0054161802 -0.10732058 0.053181523 0.037890513 -235.67483 0 1307600 -235.67483 -235.67483 0.011407521 -0.096157302 -0.034591698 0.16497156 -235.67483 0 1307700 -235.67483 -235.67483 8.3081852e-05 0.00088209091 -0.00042961611 -0.00020322924 -235.67483 0 1307800 -235.67483 -235.67483 -4.1936721e-07 4.652396e-06 -1.7733241e-05 1.1822744e-05 -235.67483 0 1307900 -235.67483 -235.67483 1.6890263e-05 -2.8297556e-06 3.3908433e-05 1.9592111e-05 -235.67483 0 1308000 -235.67483 -235.67483 -2.0956745e-08 -8.9596073e-08 5.6327475e-08 -2.9601638e-08 -235.67483 0 1308044 -235.67483 -235.67483 -1.2302703e-08 -7.010471e-08 1.2719331e-07 -9.3996708e-08 -235.67483 0 Loop time of 16.2855 on 1 procs for 813 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 = -235.674809112 -235.674827981 -235.674827981 Force two-norm initial, final = 0.0598441 3.77625e-10 Force max component initial, final = 0.0448713 2.77089e-10 Final line search alpha, max atom move = 1 2.77089e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.059 | 15.059 | 15.059 | 0.0 | 92.47 Neigh | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.62 Comm | 0.2637 | 0.2637 | 0.2637 | 0.0 | 1.62 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0185 | 0.0185 | 0.0185 | 0.0 | 0.11 Other | | 0.8436 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308044 -235.69406 -235.69406 -19.633705 53.611451 -35.65699 -76.855577 -235.69406 0 1308100 -235.69422 -235.69422 -0.14019439 5.6712345 -3.0904429 -3.0013747 -235.69422 0 1308200 -235.69423 -235.69423 -0.1363904 -0.45115388 -0.45852479 0.50050747 -235.69423 0 1308300 -235.69423 -235.69423 0.019374926 -0.30076598 0.0505728 0.30831796 -235.69423 0 1308400 -235.69423 -235.69423 -0.067219562 -0.039351122 -0.03145194 -0.13085562 -235.69423 0 1308500 -235.69423 -235.69423 -0.088874225 -0.02483026 -0.037226379 -0.20456604 -235.69423 0 1308600 -235.69423 -235.69423 -0.05871878 -0.061142189 -0.052576216 -0.062437935 -235.69423 0 1308700 -235.69423 -235.69423 -0.038932113 -0.092598101 -0.027362684 0.0031644445 -235.69423 0 1308800 -235.69423 -235.69423 0.0017803856 -0.00030008234 0.0011672128 0.0044740263 -235.69423 0 1308900 -235.69423 -235.69423 0.0032951658 0.0030030632 0.0040628092 0.002819625 -235.69423 0 1309000 -235.69423 -235.69423 2.7197635e-07 3.9437207e-07 5.207164e-07 -9.9159425e-08 -235.69423 0 1309100 -235.69423 -235.69423 2.836679e-08 3.119086e-08 2.8303234e-08 2.5606277e-08 -235.69423 0 1309200 -235.69423 -235.69423 4.5292241e-08 9.59434e-09 8.6045971e-08 4.0236412e-08 -235.69423 0 1309269 -235.69423 -235.69423 -1.2604527e-09 1.3213892e-11 -2.3174393e-09 -1.4771326e-09 -235.69423 0 Loop time of 24.2824 on 1 procs for 1225 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 = -235.694056343 -235.69422799 -235.69422799 Force two-norm initial, final = 0.222184 6.90478e-12 Force max component initial, final = 0.167427 5.04842e-12 Final line search alpha, max atom move = 1 5.04842e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.448 | 22.448 | 22.448 | 0.0 | 92.45 Neigh | 0.20585 | 0.20585 | 0.20585 | 0.0 | 0.85 Comm | 0.4025 | 0.4025 | 0.4025 | 0.0 | 1.66 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0.003453 | 0.003453 | 0.003453 | 0.0 | 0.01 Other | | 1.222 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1309269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309269 -235.72609 -235.72609 -32.707724 90.601264 -61.543085 -127.18135 -235.72609 0 1309300 -235.72652 -235.72652 -4.2387428 -7.9289096 -5.6813501 0.89403138 -235.72652 0 1309400 -235.72656 -235.72656 0.31524377 0.31882073 0.20220533 0.42470525 -235.72656 0 1309500 -235.72656 -235.72656 -0.029589637 -0.27328628 0.016401818 0.16811556 -235.72656 0 1309600 -235.72656 -235.72656 0.12348596 0.12123431 0.21548757 0.033735993 -235.72656 0 1309700 -235.72656 -235.72656 -0.016188219 0.072172305 0.0049297563 -0.12566672 -235.72656 0 1309800 -235.72656 -235.72656 -0.00038438076 -0.0017919505 -0.0041257228 0.004764531 -235.72656 0 1309900 -235.72656 -235.72656 6.5355973e-06 -1.2429641e-05 3.8382151e-05 -6.3457187e-06 -235.72656 0 1310000 -235.72656 -235.72656 9.0976102e-06 9.2553167e-06 1.8656635e-06 1.617185e-05 -235.72656 0 1310096 -235.72656 -235.72656 2.7170081e-08 1.752343e-08 2.5725767e-08 3.8261047e-08 -235.72656 0 Loop time of 16.1098 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.726092009 -235.726556566 -235.726556566 Force two-norm initial, final = 0.371649 1.09286e-10 Force max component initial, final = 0.277045 8.33502e-11 Final line search alpha, max atom move = 1 8.33502e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.694 | 14.694 | 14.694 | 0.0 | 91.21 Neigh | 0.29052 | 0.29052 | 0.29052 | 0.0 | 1.80 Comm | 0.24693 | 0.24693 | 0.24693 | 0.0 | 1.53 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.13 Modify | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.01 Other | | 0.8554 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310096 -235.76865 -235.76865 -42.963827 124.17141 -86.091274 -166.97161 -235.76865 0 1310100 -235.76906 -235.76906 86.40982 179.98363 -37.154938 116.40077 -235.76906 0 1310200 -235.76946 -235.76946 -1.1883725 0.45574403 -2.8163617 -1.2044999 -235.76946 0 1310300 -235.76947 -235.76947 0.039585621 -0.59527057 0.39475823 0.31926919 -235.76947 0 1310400 -235.76947 -235.76947 0.044056717 0.57015101 -0.2438612 -0.19411966 -235.76947 0 1310500 -235.76947 -235.76947 -0.031489719 0.0058915481 0.072692109 -0.17305281 -235.76947 0 1310600 -235.76947 -235.76947 -0.011618029 -0.0042180774 -0.023728471 -0.006907539 -235.76947 0 1310700 -235.76947 -235.76947 -0.0032702486 -0.014412498 0.0063165746 -0.001714823 -235.76947 0 1310800 -235.76947 -235.76947 -0.0009594609 0.033004127 0.0065473501 -0.04242986 -235.76947 0 1310900 -235.76947 -235.76947 -3.4053271e-06 -2.9813408e-05 2.3727722e-05 -4.1302955e-06 -235.76947 0 1311000 -235.76947 -235.76947 -2.9829181e-07 -2.0616132e-07 -2.9551363e-07 -3.9320049e-07 -235.76947 0 1311085 -235.76947 -235.76947 3.7287181e-10 7.6068257e-10 4.9884257e-11 3.0804859e-10 -235.76947 0 Loop time of 19.2931 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.768652202 -235.769465956 -235.769465956 Force two-norm initial, final = 0.49828 4.89406e-12 Force max component initial, final = 0.363691 1.65639e-12 Final line search alpha, max atom move = 1 1.65639e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.288 | 17.288 | 17.288 | 0.0 | 89.61 Neigh | 0.38264 | 0.38264 | 0.38264 | 0.0 | 1.98 Comm | 0.5449 | 0.5449 | 0.5449 | 0.0 | 2.82 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.0026217 | 0.0026217 | 0.0026217 | 0.0 | 0.01 Other | | 1.074 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1311085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311085 -235.81824 -235.81824 -49.936294 152.409 -109.09074 -193.12714 -235.81824 0 1311100 -235.81915 -235.81915 49.438034 45.451726 67.04709 35.815285 -235.81915 0 1311200 -235.81933 -235.81933 -0.52715756 -0.59932184 -4.3165366 3.3343857 -235.81933 0 1311300 -235.81934 -235.81934 -0.87156728 -1.8657548 -0.039089748 -0.70985725 -235.81934 0 1311400 -235.81934 -235.81934 0.068726941 -0.9322762 0.94930503 0.189152 -235.81934 0 1311500 -235.81935 -235.81935 0.21720059 0.0092946918 0.10994193 0.53236513 -235.81935 0 1311600 -235.81935 -235.81935 0.23510743 0.34987097 0.31261361 0.042837699 -235.81935 0 1311700 -235.81935 -235.81935 0.086771655 0.012265391 0.058123864 0.18992571 -235.81935 0 1311800 -235.81935 -235.81935 0.0010292768 -0.0055581438 -0.022381765 0.031027739 -235.81935 0 1311900 -235.81935 -235.81935 5.4027046e-06 0.00010708252 2.114759e-05 -0.00011202199 -235.81935 0 1312000 -235.81935 -235.81935 1.4584466e-06 1.5723262e-06 -4.9728241e-06 7.7758376e-06 -235.81935 0 1312020 -235.81935 -235.81935 -2.1288569e-06 -1.4339506e-06 -2.0661951e-06 -2.886425e-06 -235.81935 0 Loop time of 18.9611 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.818237206 -235.819345624 -235.819345624 Force two-norm initial, final = 0.594846 8.52276e-09 Force max component initial, final = 0.420614 6.28692e-09 Final line search alpha, max atom move = 1 6.28692e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.487 | 16.487 | 16.487 | 0.0 | 86.95 Neigh | 0.91651 | 0.91651 | 0.91651 | 0.0 | 4.83 Comm | 0.54686 | 0.54686 | 0.54686 | 0.0 | 2.88 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0028343 | 0.0028343 | 0.0028343 | 0.0 | 0.01 Other | | 1.007 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312020 -235.86993 -235.86993 -51.221445 175.29417 -129.81919 -199.13931 -235.86993 0 1312100 -235.87113 -235.87113 0.066094942 -1.3697891 1.0742532 0.49382077 -235.87113 0 1312200 -235.87114 -235.87114 0.3966146 1.9994054 1.5319683 -2.3415299 -235.87114 0 1312300 -235.87114 -235.87114 -0.04683217 -0.33065496 -0.22163236 0.41179081 -235.87114 0 1312400 -235.87114 -235.87114 0.032659527 0.16167571 -0.018947804 -0.04474933 -235.87114 0 1312500 -235.87114 -235.87114 -0.090064535 -0.056991973 -0.11417117 -0.09903046 -235.87114 0 1312600 -235.87114 -235.87114 0.025640603 0.066622706 0.004748529 0.005550575 -235.87114 0 1312700 -235.87114 -235.87114 -0.0085889509 0.027921807 -0.024117245 -0.029571415 -235.87114 0 1312800 -235.87114 -235.87114 0.00080122149 0.0017648435 0.0017930221 -0.0011542012 -235.87114 0 1312872 -235.87114 -235.87114 0.00077870091 -0.0004990797 0.0025787047 0.00025647771 -235.87114 0 Loop time of 16.8465 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.869927699 -235.871144612 -235.871144612 Force two-norm initial, final = 0.651715 5.7879e-06 Force max component initial, final = 0.433651 5.61584e-06 Final line search alpha, max atom move = 1 5.61584e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.123 | 15.123 | 15.123 | 0.0 | 89.77 Neigh | 0.50867 | 0.50867 | 0.50867 | 0.0 | 3.02 Comm | 0.38231 | 0.38231 | 0.38231 | 0.0 | 2.27 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 0.01 Other | | 0.8301 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312872 -235.91726 -235.91726 -46.007076 188.1255 -146.37585 -179.77088 -235.91726 0 1312900 -235.91821 -235.91821 2.1286134 10.145785 -12.680744 8.9207997 -235.91821 0 1313000 -235.9183 -235.9183 -4.4554394 -0.56035861 -8.9497931 -3.8561664 -235.9183 0 1313100 -235.91831 -235.91831 0.067684868 0.29844137 0.27120478 -0.36659155 -235.91831 0 1313200 -235.91831 -235.91831 -0.11402184 0.11912727 -0.29880016 -0.16239263 -235.91831 0 1313300 -235.91831 -235.91831 0.21073843 0.090650725 0.18877887 0.35278571 -235.91831 0 1313400 -235.91831 -235.91831 -0.0077475385 -0.0036465273 -0.0069624866 -0.012633602 -235.91831 0 1313500 -235.91831 -235.91831 0.00040723432 0.00037800777 0.00027125079 0.00057244441 -235.91831 0 1313600 -235.91831 -235.91831 -9.3964388e-07 -1.1617063e-06 -7.315398e-07 -9.2568556e-07 -235.91831 0 1313623 -235.91831 -235.91831 4.5814946e-07 3.033924e-07 6.6194742e-07 4.0910857e-07 -235.91831 0 Loop time of 15.1439 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.917258217 -235.918309683 -235.918309683 Force two-norm initial, final = 0.657093 1.95968e-09 Force max component initial, final = 0.409613 1.44146e-09 Final line search alpha, max atom move = 1 1.44146e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 87.78 Neigh | 0.74345 | 0.74345 | 0.74345 | 0.0 | 4.91 Comm | 0.34959 | 0.34959 | 0.34959 | 0.0 | 2.31 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.01 Other | | 0.7548 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1313623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313623 -235.95248 -235.95248 -33.567865 189.17115 -156.82072 -133.05402 -235.95248 0 1313700 -235.9531 -235.9531 3.6099838 -6.1113597 3.1706229 13.770688 -235.9531 0 1313800 -235.95313 -235.95313 -0.84787974 -6.3763226 1.0378458 2.7948376 -235.95313 0 1313900 -235.95313 -235.95313 -0.069997221 0.78153089 -1.255383 0.26386046 -235.95313 0 1314000 -235.95313 -235.95313 0.10053678 0.090614245 0.042360411 0.16863568 -235.95313 0 1314100 -235.95313 -235.95313 0.17619051 0.26175011 0.27886055 -0.012039119 -235.95313 0 1314200 -235.95313 -235.95313 0.086023853 0.11431252 0.0025148103 0.14124423 -235.95313 0 1314300 -235.95313 -235.95313 -0.11479979 -0.10201401 -0.15482269 -0.087562673 -235.95313 0 1314400 -235.95313 -235.95313 -0.023182365 -0.027381976 -0.024650785 -0.017514332 -235.95313 0 1314500 -235.95313 -235.95313 -0.0002768058 0.00013878831 3.4541171e-05 -0.0010037469 -235.95313 0 1314600 -235.95313 -235.95313 6.6737909e-06 7.0319654e-06 1.672227e-05 -3.7328628e-06 -235.95313 0 1314700 -235.95313 -235.95313 2.0255506e-06 4.295842e-06 2.5926233e-06 -8.118135e-07 -235.95313 0 1314800 -235.95313 -235.95313 8.2527437e-09 1.4748914e-08 1.0931292e-08 -9.2197546e-10 -235.95313 0 1314891 -235.95313 -235.95313 5.2918167e-09 6.3206377e-09 4.685407e-09 4.8694053e-09 -235.95313 0 Loop time of 25.4857 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.952480678 -235.953128639 -235.953128639 Force two-norm initial, final = 0.612563 2.31511e-11 Force max component initial, final = 0.411842 1.37544e-11 Final line search alpha, max atom move = 1 1.37544e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.303 | 22.303 | 22.303 | 0.0 | 87.51 Neigh | 1.0818 | 1.0818 | 1.0818 | 0.0 | 4.24 Comm | 0.49227 | 0.49227 | 0.49227 | 0.0 | 1.93 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 0.01 Other | | 1.604 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314891 -235.96747 -235.96747 -13.706609 175.88436 -161.37442 -55.62976 -235.96747 0 1314900 -235.96765 -235.96765 4.2785141 -0.87612629 10.201712 3.5099562 -235.96765 0 1315000 -235.96769 -235.96769 0.26074939 -3.6993975 2.1347341 2.3469116 -235.96769 0 1315100 -235.96769 -235.96769 0.10354313 0.061735506 0.19708712 0.051806763 -235.96769 0 1315200 -235.96769 -235.96769 0.034059926 0.069560692 -0.0063477865 0.038966874 -235.96769 0 1315300 -235.96769 -235.96769 -0.0048491649 -0.0031606117 -0.0055587817 -0.0058281014 -235.96769 0 1315336 -235.96769 -235.96769 -8.6962566e-05 -0.00056901592 0.00046136918 -0.00015324096 -235.96769 0 Loop time of 8.75619 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.967467044 -235.967692704 -235.967692704 Force two-norm initial, final = 0.534578 1.72088e-06 Force max component initial, final = 0.382879 1.23824e-06 Final line search alpha, max atom move = 1 1.23824e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9113 | 7.9113 | 7.9113 | 0.0 | 90.35 Neigh | 0.17007 | 0.17007 | 0.17007 | 0.0 | 1.94 Comm | 0.20386 | 0.20386 | 0.20386 | 0.0 | 2.33 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017362 | 0.017362 | 0.017362 | 0.0 | 0.20 Other | | 0.4533 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1315336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315336 -235.95513 -235.95513 12.72367 148.88106 -157.61701 46.906967 -235.95513 0 1315400 -235.95531 -235.95531 0.21013823 0.64926214 -0.99219327 0.97334582 -235.95531 0 1315500 -235.95531 -235.95531 -0.15577404 -0.11385208 0.58852127 -0.94199131 -235.95531 0 1315600 -235.95531 -235.95531 -0.08427686 -0.22358498 -0.11637635 0.087130756 -235.95531 0 1315700 -235.95531 -235.95531 0.020826062 -0.099475925 0.20088636 -0.038932247 -235.95531 0 1315800 -235.95531 -235.95531 0.047407525 0.052940625 -0.088512184 0.17779414 -235.95531 0 1315900 -235.95531 -235.95531 0.015993631 0.038917123 0.0046481955 0.0044155752 -235.95531 0 1316000 -235.95531 -235.95531 -0.06038849 -0.22372195 -0.020098687 0.062655168 -235.95531 0 1316100 -235.95531 -235.95531 0.00046357046 -0.006615656 0.019486805 -0.011480437 -235.95531 0 1316200 -235.95531 -235.95531 0.0022404288 -0.050597171 0.023936453 0.033382005 -235.95531 0 1316300 -235.95531 -235.95531 -0.0009871866 -0.0071522104 0.0031898854 0.0010007651 -235.95531 0 1316390 -235.95531 -235.95531 -0.00082939086 0.00069147745 -0.00086387106 -0.002315779 -235.95531 0 Loop time of 20.5667 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.955132385 -235.955314964 -235.955314964 Force two-norm initial, final = 0.483863 5.99226e-06 Force max component initial, final = 0.343101 5.04088e-06 Final line search alpha, max atom move = 1 5.04088e-06 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.856 | 18.856 | 18.856 | 0.0 | 91.68 Neigh | 0.19035 | 0.19035 | 0.19035 | 0.0 | 0.93 Comm | 0.38595 | 0.38595 | 0.38595 | 0.0 | 1.88 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.0030136 | 0.0030136 | 0.0030136 | 0.0 | 0.01 Other | | 1.131 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316390 -235.91142 -235.91142 44.029364 109.2005 -146.2127 169.10029 -235.91142 0 1316400 -235.91212 -235.91212 25.520394 8.8960761 27.85308 39.812027 -235.91212 0 1316500 -235.91231 -235.91231 -0.22925967 -2.0121244 0.72019405 0.60415135 -235.91231 0 1316600 -235.91232 -235.91232 -0.5868539 -0.82864479 -0.43691835 -0.49499858 -235.91232 0 1316700 -235.91232 -235.91232 0.024055687 0.028730076 0.037027637 0.0064093469 -235.91232 0 1316800 -235.91232 -235.91232 0.14344217 0.16792802 0.34808553 -0.085687049 -235.91232 0 1316900 -235.91232 -235.91232 0.0036203751 0.051634135 -0.024977193 -0.015795816 -235.91232 0 1317000 -235.91232 -235.91232 0.0007320092 -0.00070447259 6.7028976e-05 0.0028334712 -235.91232 0 1317100 -235.91232 -235.91232 -7.9749097e-05 -4.5527575e-05 -9.1552783e-05 -0.00010216693 -235.91232 0 1317200 -235.91232 -235.91232 -0.00013268911 -0.000190223 -0.00012924027 -7.8604055e-05 -235.91232 0 1317300 -235.91232 -235.91232 -3.4364353e-08 2.6182286e-07 -2.6024913e-07 -1.0466678e-07 -235.91232 0 1317400 -235.91232 -235.91232 -7.9641804e-09 -8.1632288e-09 -1.3381904e-08 -2.3474081e-09 -235.91232 0 1317491 -235.91232 -235.91232 4.3942072e-10 8.315242e-11 1.4988933e-09 -2.6378352e-10 -235.91232 0 Loop time of 21.8555 on 1 procs for 1101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.911423673 -235.912316893 -235.912316893 Force two-norm initial, final = 0.54942 4.24929e-12 Force max component initial, final = 0.368109 3.26403e-12 Final line search alpha, max atom move = 1 3.26403e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.561 | 19.561 | 19.561 | 0.0 | 89.50 Neigh | 0.56418 | 0.56418 | 0.56418 | 0.0 | 2.58 Comm | 0.35496 | 0.35496 | 0.35496 | 0.0 | 1.62 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.00 Modify | 0.019538 | 0.019538 | 0.019538 | 0.0 | 0.09 Other | | 1.356 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317491 -235.83679 -235.83679 75.631242 60.547908 -128.62868 294.97449 -235.83679 0 1317500 -235.83849 -235.83849 -68.574272 -5.2638321 4.4501078 -204.90909 -235.83849 0 1317600 -235.83922 -235.83922 -0.682339 -1.0877052 -1.1864945 0.22718276 -235.83922 0 1317700 -235.83922 -235.83922 -0.2600604 -0.55080604 0.035449927 -0.2648251 -235.83922 0 1317800 -235.83922 -235.83922 -1.2037156 -0.58123187 -2.9196784 -0.11023651 -235.83922 0 1317900 -235.83922 -235.83922 -0.18480805 -0.084457087 -0.27299118 -0.19697588 -235.83922 0 1318000 -235.83922 -235.83922 0.0098888275 -0.0015219005 0.086548276 -0.055359893 -235.83922 0 1318100 -235.83922 -235.83922 -0.078876275 -0.076163942 -0.077422497 -0.083042386 -235.83922 0 1318200 -235.83922 -235.83922 -0.0087495842 -0.011981518 -0.021669865 0.0074026307 -235.83922 0 1318300 -235.83922 -235.83922 0.023865916 0.037461554 0.038441425 -0.0043052321 -235.83922 0 1318400 -235.83922 -235.83922 0.0038551557 0.011505612 -0.015351383 0.015411238 -235.83922 0 1318500 -235.83922 -235.83922 -0.0077428027 -0.013849503 0.00086005743 -0.010238963 -235.83922 0 1318600 -235.83922 -235.83922 -7.1882598e-06 -0.00021972473 -6.9361248e-05 0.0002675212 -235.83922 0 1318700 -235.83922 -235.83922 1.816703e-07 1.6310714e-07 1.8830915e-07 1.9359461e-07 -235.83922 0 1318800 -235.83922 -235.83922 8.6309634e-09 3.4364016e-09 -3.039758e-08 5.2854068e-08 -235.83922 0 1318830 -235.83922 -235.83922 1.9064422e-09 2.1513602e-09 1.1727777e-09 2.3951886e-09 -235.83922 0 Loop time of 26.2838 on 1 procs for 1339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836792055 -235.839223412 -235.839223412 Force two-norm initial, final = 0.730166 8.93492e-12 Force max component initial, final = 0.642188 5.21381e-12 Final line search alpha, max atom move = 1 5.21381e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.922 | 23.922 | 23.922 | 0.0 | 91.02 Neigh | 0.51019 | 0.51019 | 0.51019 | 0.0 | 1.94 Comm | 0.3876 | 0.3876 | 0.3876 | 0.0 | 1.47 Output | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.00 Modify | 0.052379 | 0.052379 | 0.052379 | 0.0 | 0.20 Other | | 1.411 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318830 -235.73619 -235.73619 103.03629 9.1755987 -107.70581 407.63907 -235.73619 0 1318900 -235.7405 -235.7405 15.743215 16.28811 -16.717958 47.659492 -235.7405 0 1319000 -235.74061 -235.74061 -0.68792824 -1.9174661 -2.1902626 2.043944 -235.74061 0 1319100 -235.74062 -235.74062 -1.1651219 -0.47204424 -2.1761199 -0.84720164 -235.74062 0 1319200 -235.74062 -235.74062 -0.81338182 -0.47137472 -1.1948107 -0.77396007 -235.74062 0 1319300 -235.74062 -235.74062 -0.022459623 -0.039485834 0.0099362501 -0.037829287 -235.74062 0 1319400 -235.74062 -235.74062 0.01533725 0.0022140976 0.079396802 -0.035599149 -235.74062 0 1319500 -235.74062 -235.74062 0.00064550394 -0.012107618 0.015677297 -0.0016331678 -235.74062 0 1319600 -235.74062 -235.74062 0.00013334802 0.00081528136 0.00068633725 -0.0011015745 -235.74062 0 1319700 -235.74062 -235.74062 -0.00017603641 -0.00027073584 3.8022337e-05 -0.00029539573 -235.74062 0 1319758 -235.74062 -235.74062 6.1266997e-07 9.0442435e-08 2.888123e-06 -1.1405556e-06 -235.74062 0 Loop time of 18.5721 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.736192418 -235.740618688 -235.740618688 Force two-norm initial, final = 0.943394 7.07249e-09 Force max component initial, final = 0.887631 6.29121e-09 Final line search alpha, max atom move = 1 6.29121e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.64 | 16.64 | 16.64 | 0.0 | 89.60 Neigh | 0.69958 | 0.69958 | 0.69958 | 0.0 | 3.77 Comm | 0.31841 | 0.31841 | 0.31841 | 0.0 | 1.71 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 0.01 Other | | 0.9113 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1319758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319758 -235.61755 -235.61755 123.80922 -38.330244 -85.637223 495.39512 -235.61755 0 1319800 -235.62342 -235.62342 -1.2138448 11.377059 -0.074158709 -14.944435 -235.62342 0 1319900 -235.62383 -235.62383 -1.3001704 -2.3959655 -1.4957736 -0.0087722004 -235.62383 0 1320000 -235.62384 -235.62384 -0.2359123 -0.39371921 -0.23158662 -0.082431076 -235.62384 0 1320100 -235.62384 -235.62384 0.026020221 -0.27684672 0.09720667 0.25770071 -235.62384 0 1320200 -235.62384 -235.62384 0.087404372 0.042285077 0.17344762 0.046480421 -235.62384 0 1320300 -235.62384 -235.62384 0.0074796296 0.014155877 0.0021860589 0.0060969527 -235.62384 0 1320400 -235.62384 -235.62384 0.012171201 -0.0046694491 0.022575351 0.018607701 -235.62384 0 1320500 -235.62384 -235.62384 -0.014820701 -0.026637237 -0.010109027 -0.0077158395 -235.62384 0 1320515 -235.62384 -235.62384 0.00013343685 -0.0017110652 0.00091595487 0.0011954209 -235.62384 0 Loop time of 15.5568 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.617554649 -235.623837898 -235.623837898 Force two-norm initial, final = 1.12848 5.07696e-06 Force max component initial, final = 1.07899 3.7285e-06 Final line search alpha, max atom move = 1 3.7285e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.445 | 13.445 | 13.445 | 0.0 | 86.43 Neigh | 0.88503 | 0.88503 | 0.88503 | 0.0 | 5.69 Comm | 0.35386 | 0.35386 | 0.35386 | 0.0 | 2.27 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.018476 | 0.018476 | 0.018476 | 0.0 | 0.12 Other | | 0.8537 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 131 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 : 1320515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320515 -235.48969 -235.48969 135.76431 -77.228033 -65.877337 550.39829 -235.48969 0 1320600 -235.49711 -235.49711 -5.4230605 -5.6639303 19.283207 -29.888458 -235.49711 0 1320700 -235.49718 -235.49718 0.11820885 0.0070833394 -0.26800421 0.61554743 -235.49718 0 1320800 -235.49718 -235.49718 -0.65896964 0.14953539 -1.7817055 -0.34473884 -235.49718 0 1320900 -235.49718 -235.49718 0.041402176 0.017532657 0.22589322 -0.11921935 -235.49718 0 1321000 -235.49718 -235.49718 -0.035994606 -0.035293771 -0.063921861 -0.0087681872 -235.49718 0 1321100 -235.49718 -235.49718 0.00090951635 0.00033653678 -0.0015979996 0.0039900119 -235.49718 0 1321200 -235.49718 -235.49718 0.0014841544 0.00011624749 0.0013418842 0.0029943314 -235.49718 0 1321300 -235.49718 -235.49718 -2.4750212e-07 -2.2038675e-07 -2.6476679e-07 -2.5735281e-07 -235.49718 0 1321400 -235.49718 -235.49718 1.7087069e-08 2.8818513e-08 4.8694436e-09 1.757325e-08 -235.49718 0 1321443 -235.49718 -235.49718 1.2875041e-09 1.1149682e-09 1.3898825e-09 1.3576615e-09 -235.49718 0 Loop time of 18.5594 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.489686542 -235.497182397 -235.497182397 Force two-norm initial, final = 1.25232 6.36581e-12 Force max component initial, final = 1.19917 3.02928e-12 Final line search alpha, max atom move = 1 3.02928e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.53 | 16.53 | 16.53 | 0.0 | 89.06 Neigh | 0.64516 | 0.64516 | 0.64516 | 0.0 | 3.48 Comm | 0.39187 | 0.39187 | 0.39187 | 0.0 | 2.11 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.018752 | 0.018752 | 0.018752 | 0.0 | 0.10 Other | | 0.9736 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1321443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321443 -235.36058 -235.36058 140.04724 -103.53297 -48.457147 572.13184 -235.36058 0 1321500 -235.36815 -235.36815 -31.967078 -52.639883 -24.443468 -18.817884 -235.36815 0 1321600 -235.3684 -235.3684 1.846697 -4.4777506 7.594337 2.4235047 -235.3684 0 1321700 -235.36843 -235.36843 -0.20491233 0.10642118 -1.4384702 0.71731199 -235.36843 0 1321800 -235.36843 -235.36843 -0.63780434 -1.5337565 -1.0334248 0.65376828 -235.36843 0 1321900 -235.36843 -235.36843 -0.073651851 0.1998261 -0.24216358 -0.17861807 -235.36843 0 1322000 -235.36843 -235.36843 -0.0088516593 0.0056268225 -0.071841852 0.039660051 -235.36843 0 1322100 -235.36843 -235.36843 0.022322258 -0.14863864 -0.12483028 0.3404357 -235.36843 0 1322200 -235.36843 -235.36843 -0.13932784 -0.092981198 -0.16350616 -0.16149617 -235.36843 0 1322300 -235.36843 -235.36843 -0.018224531 0.040958568 0.041290465 -0.13692263 -235.36843 0 1322400 -235.36843 -235.36843 -0.0036297543 -0.031070576 -0.032046586 0.052227899 -235.36843 0 1322500 -235.36843 -235.36843 -0.1704336 -0.20889057 -0.16255996 -0.13985027 -235.36843 0 1322590 -235.36843 -235.36843 -0.00040273292 -0.00027551752 -0.00049573244 -0.00043694879 -235.36843 0 Loop time of 23.3731 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.360580979 -235.368432719 -235.368432719 Force two-norm initial, final = 1.30492 1.74926e-06 Force max component initial, final = 1.24698 1.08084e-06 Final line search alpha, max atom move = 1 1.08084e-06 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.485 | 20.485 | 20.485 | 0.0 | 87.64 Neigh | 1.262 | 1.262 | 1.262 | 0.0 | 5.40 Comm | 0.58677 | 0.58677 | 0.58677 | 0.0 | 2.51 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.01919 | 0.01919 | 0.01919 | 0.0 | 0.08 Other | | 1.019 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322590 -235.23656 -235.23656 137.67435 -117.50684 -34.145969 564.67586 -235.23656 0 1322600 -235.2424 -235.2424 -64.920055 -95.23108 15.303984 -114.83307 -235.2424 0 1322700 -235.24398 -235.24398 -2.8841136 -0.62251941 -5.1938649 -2.8359563 -235.24398 0 1322800 -235.24401 -235.24401 0.48593053 0.32444166 0.18097477 0.95237515 -235.24401 0 1322900 -235.24401 -235.24401 1.1510109 1.2697929 1.1576144 1.0256254 -235.24401 0 1323000 -235.24401 -235.24401 0.0046700499 -0.072097541 -0.14924743 0.23535512 -235.24401 0 1323100 -235.24401 -235.24401 -0.11452188 -0.21197388 -0.14753582 0.015944073 -235.24401 0 1323200 -235.24401 -235.24401 0.012225341 -0.14741173 -0.043869086 0.22795684 -235.24401 0 1323300 -235.24401 -235.24401 -0.38194512 -0.64397546 -0.49181712 -0.010042792 -235.24401 0 1323400 -235.24401 -235.24401 0.0025383223 0.010564465 0.0058148937 -0.0087643914 -235.24401 0 1323500 -235.24401 -235.24401 0.0012001004 6.6882067e-05 0.0027572424 0.00077617657 -235.24401 0 1323600 -235.24401 -235.24401 3.9277171e-06 2.7208111e-06 1.5999512e-05 -6.9371717e-06 -235.24401 0 1323700 -235.24401 -235.24401 5.4876008e-08 5.5916019e-08 3.277073e-08 7.5941275e-08 -235.24401 0 1323800 -235.24401 -235.24401 -1.3904807e-11 -4.9600254e-09 3.9940566e-09 9.2425436e-10 -235.24401 0 1323900 -235.24401 -235.24401 1.9049671e-09 1.3064392e-09 2.3706914e-09 2.0377706e-09 -235.24401 0 1323921 -235.24401 -235.24401 -1.7932727e-09 -2.5301887e-09 -1.1995776e-09 -1.6500518e-09 -235.24401 0 Loop time of 26.3926 on 1 procs for 1331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236560884 -235.244010138 -235.244010138 Force two-norm initial, final = 1.29164 7.32103e-12 Force max component initial, final = 1.2312 5.52004e-12 Final line search alpha, max atom move = 1 5.52004e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.851 | 23.851 | 23.851 | 0.0 | 90.37 Neigh | 0.68484 | 0.68484 | 0.68484 | 0.0 | 2.59 Comm | 0.43036 | 0.43036 | 0.43036 | 0.0 | 1.63 Output | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.00 Modify | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.01 Other | | 1.422 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 102 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 : 1323921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323921 -235.26902 -235.26902 -26.856283 -1.720021 31.409835 -110.25866 -235.26902 0 1324000 -235.26931 -235.26931 -1.4825876 -2.7777169 0.8432579 -2.5133038 -235.26931 0 1324100 -235.26932 -235.26932 0.29610829 0.46336547 0.018779744 0.40617967 -235.26932 0 1324200 -235.26932 -235.26932 0.24682182 -0.052372874 0.41871525 0.37412308 -235.26932 0 1324300 -235.26932 -235.26932 0.22504958 0.11203424 -0.058063954 0.62117845 -235.26932 0 1324400 -235.26932 -235.26932 -0.060119527 -0.10045403 -0.029336996 -0.050567557 -235.26932 0 1324500 -235.26932 -235.26932 -0.000851494 0.017528817 0.0062938666 -0.026377166 -235.26932 0 1324600 -235.26932 -235.26932 -0.026275188 -0.024169985 -0.031199951 -0.023455628 -235.26932 0 1324700 -235.26932 -235.26932 -0.0008187482 0.0021493626 0.0031060703 -0.0077116776 -235.26932 0 1324800 -235.26932 -235.26932 -4.8453387e-05 -4.2798703e-05 -6.6924936e-05 -3.563652e-05 -235.26932 0 1324818 -235.26932 -235.26932 -9.9101537e-06 -1.5482489e-05 -3.5174977e-06 -1.0730475e-05 -235.26932 0 Loop time of 17.6584 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 = -235.269017773 -235.269316592 -235.269316592 Force two-norm initial, final = 0.255992 4.24451e-08 Force max component initial, final = 0.2405 3.37683e-08 Final line search alpha, max atom move = 1 3.37683e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 89.92 Neigh | 0.42411 | 0.42411 | 0.42411 | 0.0 | 2.40 Comm | 0.33479 | 0.33479 | 0.33479 | 0.0 | 1.90 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0023739 | 0.0023739 | 0.0023739 | 0.0 | 0.01 Other | | 1.019 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1324818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324818 -235.14954 -235.14954 125.87896 -123.62478 -18.418832 519.68051 -235.14954 0 1324900 -235.15575 -235.15575 -11.429488 -2.150037 -35.241379 3.1029534 -235.15575 0 1325000 -235.15579 -235.15579 0.14854252 1.1015302 -0.32425067 -0.33165202 -235.15579 0 1325100 -235.1558 -235.1558 -0.099322442 -0.028354313 -0.14995698 -0.11965604 -235.1558 0 1325200 -235.1558 -235.1558 0.037226054 0.29120216 0.079386265 -0.25891026 -235.1558 0 1325300 -235.1558 -235.1558 -0.0034454188 0.00082729951 -0.0045261186 -0.0066374374 -235.1558 0 1325400 -235.1558 -235.1558 -0.00021663593 -0.00020759987 -0.0010504596 0.00060815165 -235.1558 0 1325500 -235.1558 -235.1558 7.7951447e-05 0.00010272215 1.570672e-05 0.00011542547 -235.1558 0 1325600 -235.1558 -235.1558 -1.6586868e-10 8.7881347e-09 -1.2189817e-08 2.9040761e-09 -235.1558 0 1325629 -235.1558 -235.1558 1.9047935e-09 -3.2840976e-09 3.3068166e-09 5.6916613e-09 -235.1558 0 Loop time of 16.4637 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 = -235.149535592 -235.155795901 -235.155795901 Force two-norm initial, final = 1.19455 4.50779e-11 Force max component initial, final = 1.13345 1.24124e-11 Final line search alpha, max atom move = 1 1.24124e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.333 | 14.333 | 14.333 | 0.0 | 87.06 Neigh | 0.80922 | 0.80922 | 0.80922 | 0.0 | 4.92 Comm | 0.32272 | 0.32272 | 0.32272 | 0.0 | 1.96 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.018321 | 0.018321 | 0.018321 | 0.0 | 0.11 Other | | 0.9801 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 119 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 : 1325629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325629 -235.04909 -235.04909 113.96092 -118.82191 -11.465626 472.17028 -235.04909 0 1325700 -235.05403 -235.05403 0.40719054 2.960412 -5.1454331 3.4065927 -235.05403 0 1325800 -235.05416 -235.05416 -0.73599633 0.60495354 -1.391625 -1.4213176 -235.05416 0 1325900 -235.05416 -235.05416 -0.13924047 -0.62428964 0.48869082 -0.28212259 -235.05416 0 1326000 -235.05416 -235.05416 0.42187441 0.014293838 0.8571402 0.3941892 -235.05416 0 1326100 -235.05416 -235.05416 0.054413666 0.14396582 0.020809099 -0.0015339188 -235.05416 0 1326200 -235.05416 -235.05416 0.0025807295 0.0081238012 -0.0006785747 0.00029696193 -235.05416 0 1326300 -235.05416 -235.05416 -0.00054617009 -0.00096967699 0.00018474088 -0.00085357417 -235.05416 0 1326400 -235.05416 -235.05416 -4.5826412e-09 -2.2155037e-07 1.5422731e-07 5.357513e-08 -235.05416 0 1326500 -235.05416 -235.05416 -6.8832482e-09 3.8310851e-09 -1.5987487e-09 -2.2882081e-08 -235.05416 0 1326580 -235.05416 -235.05416 6.8961789e-10 8.4696499e-10 7.448907e-10 4.7699797e-10 -235.05416 0 Loop time of 19.1593 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.049092788 -235.054162002 -235.054162002 Force two-norm initial, final = 1.08806 4.54263e-12 Force max component initial, final = 1.03021 1.84891e-12 Final line search alpha, max atom move = 1 1.84891e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.957 | 16.957 | 16.957 | 0.0 | 88.50 Neigh | 0.66929 | 0.66929 | 0.66929 | 0.0 | 3.49 Comm | 0.46332 | 0.46332 | 0.46332 | 0.0 | 2.42 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.019127 | 0.019127 | 0.019127 | 0.0 | 0.10 Other | | 1.05 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1326580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326580 -234.96304 -234.96304 98.45174 -108.05735 -6.6629245 410.07549 -234.96304 0 1326600 -234.96629 -234.96629 -11.84965 -20.356695 -4.834723 -10.357531 -234.96629 0 1326700 -234.96681 -234.96681 0.69078803 0.56653102 0.5996318 0.90620127 -234.96681 0 1326800 -234.96682 -234.96682 0.10388801 0.51638896 -0.2859353 0.081210366 -234.96682 0 1326900 -234.96683 -234.96683 -0.24769367 -0.49869621 -0.25706483 0.012680022 -234.96683 0 1327000 -234.96683 -234.96683 0.0078595297 0.031969108 -0.023841588 0.015451069 -234.96683 0 1327100 -234.96683 -234.96683 0.0064044629 0.031468204 -0.013523121 0.0012683058 -234.96683 0 1327200 -234.96683 -234.96683 -0.0033506364 -0.0010954603 -0.0014866916 -0.0074697572 -234.96683 0 1327300 -234.96683 -234.96683 -0.0015026016 0.003972748 0.0046812707 -0.013161824 -234.96683 0 1327400 -234.96683 -234.96683 -3.4359052e-06 -1.4001145e-05 4.6446169e-06 -9.5118727e-07 -234.96683 0 1327500 -234.96683 -234.96683 2.5595864e-08 1.1739142e-07 -1.3668001e-07 9.6076183e-08 -234.96683 0 1327556 -234.96683 -234.96683 -2.4202779e-09 -1.1346168e-09 -3.7326693e-09 -2.3935475e-09 -234.96683 0 Loop time of 19.3873 on 1 procs for 976 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.96304239 -234.966825333 -234.966825333 Force two-norm initial, final = 0.947279 1.03823e-11 Force max component initial, final = 0.895041 8.14896e-12 Final line search alpha, max atom move = 1 8.14896e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.26 | 17.26 | 17.26 | 0.0 | 89.03 Neigh | 0.60763 | 0.60763 | 0.60763 | 0.0 | 3.13 Comm | 0.45513 | 0.45513 | 0.45513 | 0.0 | 2.35 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0026467 | 0.0026467 | 0.0026467 | 0.0 | 0.01 Other | | 1.061 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1327556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327556 -234.89275 -234.89275 80.901564 -91.928893 -3.2444607 337.87805 -234.89275 0 1327600 -234.8952 -234.8952 -12.067211 -5.5135304 2.3165616 -33.004665 -234.8952 0 1327700 -234.89531 -234.89531 0.22416934 -1.0454911 0.56622077 1.1517784 -234.89531 0 1327800 -234.89531 -234.89531 0.033436496 -1.1322163 -0.09238317 1.324909 -234.89531 0 1327900 -234.89531 -234.89531 -0.40896378 -0.20442988 0.14372598 -1.1661874 -234.89531 0 1328000 -234.89531 -234.89531 0.04962404 -0.31096139 0.1472745 0.31255901 -234.89531 0 1328100 -234.89531 -234.89531 -0.12889148 -0.026082371 -0.090043712 -0.27054836 -234.89531 0 1328200 -234.89531 -234.89531 -0.16920439 -0.17713098 -0.045986682 -0.28449549 -234.89531 0 1328300 -234.89531 -234.89531 0.00074170713 -0.081327853 0.047599534 0.03595344 -234.89531 0 1328400 -234.89531 -234.89531 -0.00012492919 -0.0030786753 0.00055178132 0.0021521064 -234.89531 0 1328500 -234.89531 -234.89531 0.00026679374 9.8826766e-05 0.00042077906 0.00028077539 -234.89531 0 1328600 -234.89531 -234.89531 2.5067654e-05 2.6916004e-05 4.368342e-05 4.6035386e-06 -234.89531 0 1328607 -234.89531 -234.89531 9.016613e-07 -2.4346244e-05 2.1606389e-06 2.4890589e-05 -234.89531 0 Loop time of 20.9762 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.892754467 -234.895313446 -234.895313446 Force two-norm initial, final = 0.782017 8.01924e-08 Force max component initial, final = 0.737687 5.43409e-08 Final line search alpha, max atom move = 1 5.43409e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.676 | 18.676 | 18.676 | 0.0 | 89.03 Neigh | 0.77434 | 0.77434 | 0.77434 | 0.0 | 3.69 Comm | 0.45458 | 0.45458 | 0.45458 | 0.0 | 2.17 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.019086 | 0.019086 | 0.019086 | 0.0 | 0.09 Other | | 1.052 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 108 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 : 1328607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328607 -234.83902 -234.83902 62.228704 -72.205205 -1.4780271 260.36934 -234.83902 0 1328700 -234.84052 -234.84052 0.83653225 1.673176 1.2406 -0.40417925 -234.84052 0 1328800 -234.84053 -234.84053 -0.87443543 -1.5028891 0.15140677 -1.271824 -234.84053 0 1328900 -234.84053 -234.84053 0.077812121 -0.0080092571 0.135693 0.10575262 -234.84053 0 1329000 -234.84053 -234.84053 0.058533806 0.12292579 0.046400446 0.0062751779 -234.84053 0 1329100 -234.84053 -234.84053 0.030554694 -0.030874229 -0.095882272 0.21842058 -234.84053 0 1329200 -234.84053 -234.84053 0.027208653 -0.047016675 0.041627546 0.087015088 -234.84053 0 1329300 -234.84053 -234.84053 -0.0032001342 0.017570647 -0.0051687983 -0.022002251 -234.84053 0 1329400 -234.84053 -234.84053 -0.00025437062 -0.0014956298 -0.0036328583 0.0043653762 -234.84053 0 1329500 -234.84053 -234.84053 -2.7457212e-06 -4.9351933e-05 6.7443678e-05 -2.6328909e-05 -234.84053 0 1329600 -234.84053 -234.84053 -2.9519237e-09 -1.0588791e-09 -6.4522977e-10 -7.1516623e-09 -234.84053 0 1329700 -234.84053 -234.84053 -5.4867929e-09 -1.1573487e-08 -2.7595257e-09 -2.1273656e-09 -234.84053 0 1329736 -234.84053 -234.84053 3.2445967e-09 -2.2030234e-09 6.2210213e-09 5.7157921e-09 -234.84053 0 Loop time of 22.1709 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.839016169 -234.840533722 -234.840533722 Force two-norm initial, final = 0.60333 1.91849e-11 Force max component initial, final = 0.56861 1.3588e-11 Final line search alpha, max atom move = 1 1.3588e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.198 | 20.198 | 20.198 | 0.0 | 91.10 Neigh | 0.45276 | 0.45276 | 0.45276 | 0.0 | 2.04 Comm | 0.4725 | 0.4725 | 0.4725 | 0.0 | 2.13 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 Modify | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 0.01 Other | | 1.044 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329736 -234.80226 -234.80226 41.875706 -50.725158 -0.92819685 177.28047 -234.80226 0 1329800 -234.80296 -234.80296 1.2118987 -2.5737499 2.0521972 4.1572488 -234.80296 0 1329900 -234.80298 -234.80298 -0.15345277 0.27156937 -0.79767479 0.065747126 -234.80298 0 1330000 -234.80298 -234.80298 -0.27731497 -0.72175228 0.44603099 -0.55622362 -234.80298 0 1330100 -234.80298 -234.80298 0.37074736 0.40309307 0.57114486 0.13800416 -234.80298 0 1330200 -234.80298 -234.80298 -0.020864734 -0.072999963 -0.045997132 0.056402892 -234.80298 0 1330300 -234.80298 -234.80298 -0.00040590136 5.1527911e-05 -0.00013730248 -0.0011319295 -234.80298 0 1330400 -234.80298 -234.80298 -0.00026599897 -0.00018912588 -0.0004058901 -0.00020298093 -234.80298 0 1330500 -234.80298 -234.80298 2.305177e-05 2.9307387e-05 2.836795e-05 1.1479974e-05 -234.80298 0 1330535 -234.80298 -234.80298 -3.3494868e-08 -1.2470402e-07 -1.1266774e-07 1.3688715e-07 -234.80298 0 Loop time of 15.7052 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.8022641 -234.802981258 -234.802981258 Force two-norm initial, final = 0.411872 4.75213e-10 Force max component initial, final = 0.387234 2.98996e-10 Final line search alpha, max atom move = 1 2.98996e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 89.49 Neigh | 0.34043 | 0.34043 | 0.34043 | 0.0 | 2.17 Comm | 0.3071 | 0.3071 | 0.3071 | 0.0 | 1.96 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.01 Other | | 1 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 57 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 : 1330535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330535 -234.7827 -234.7827 22.315703 -27.158447 0.028525635 94.077032 -234.7827 0 1330600 -234.7829 -234.7829 -1.5609994 -2.1491629 -2.3290841 -0.20475126 -234.7829 0 1330700 -234.78291 -234.78291 0.52726947 0.64902089 0.043405844 0.88938169 -234.78291 0 1330800 -234.78291 -234.78291 0.2374735 0.31894458 1.1282593 -0.73478335 -234.78291 0 1330900 -234.78291 -234.78291 -1.5250458 -0.83836357 -1.5477731 -2.1890007 -234.78291 0 1331000 -234.78291 -234.78291 0.0066947169 0.0082850247 0.0085964635 0.0032026626 -234.78291 0 Loop time of 9.13333 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.782695651 -234.782908944 -234.782908944 Force two-norm initial, final = 0.218952 3.69325e-05 Force max component initial, final = 0.205521 1.87809e-05 Final line search alpha, max atom move = 1 1.87809e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2095 | 8.2095 | 8.2095 | 0.0 | 89.89 Neigh | 0.22341 | 0.22341 | 0.22341 | 0.0 | 2.45 Comm | 0.20536 | 0.20536 | 0.20536 | 0.0 | 2.25 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.01 Other | | 0.4936 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1331000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331000 -234.78042 -234.78042 2.7893715 -3.4289499 0.36583615 11.431228 -234.78042 0 1331100 -234.78043 -234.78043 -0.038117654 0.21358942 -0.19328048 -0.13466189 -234.78043 0 1331200 -234.78043 -234.78043 -0.21754139 -0.43658593 -0.016207211 -0.19983102 -234.78043 0 1331300 -234.78043 -234.78043 -0.025485376 0.025564841 -0.048598211 -0.053422759 -234.78043 0 1331400 -234.78043 -234.78043 0.026136562 0.075048945 0.06943836 -0.066077617 -234.78043 0 1331500 -234.78043 -234.78043 0.0031468543 0.0066254582 0.002131156 0.00068394858 -234.78043 0 1331600 -234.78043 -234.78043 1.9827839e-05 7.1369838e-05 1.5329755e-05 -2.7216075e-05 -234.78043 0 1331700 -234.78043 -234.78043 8.7491345e-08 6.9946923e-07 -7.0865171e-07 2.7165652e-07 -234.78043 0 1331800 -234.78043 -234.78043 7.6992076e-09 3.5667748e-09 6.5980525e-09 1.2932796e-08 -234.78043 0 1331900 -234.78043 -234.78043 3.0365564e-09 8.4698114e-09 9.1588841e-10 -2.7603066e-10 -234.78043 0 1332000 -234.78043 -234.78043 -1.3636225e-09 -1.1377421e-09 -5.0084477e-10 -2.4522807e-09 -234.78043 0 Loop time of 19.361 on 1 procs for 1000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.7804157 -234.780430754 -234.780430754 Force two-norm initial, final = 0.028884 6.12498e-12 Force max component initial, final = 0.0249746 5.35765e-12 Final line search alpha, max atom move = 1 5.35765e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 91.91 Neigh | 0.096208 | 0.096208 | 0.096208 | 0.0 | 0.50 Comm | 0.38016 | 0.38016 | 0.38016 | 0.0 | 1.96 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0028131 | 0.0028131 | 0.0028131 | 0.0 | 0.01 Other | | 1.086 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332000 -234.79546 -234.79546 -16.642172 20.01511 0.36106283 -70.302688 -234.79546 0 1332100 -234.79558 -234.79558 -0.51444852 -0.57563807 -0.72043108 -0.24727642 -234.79558 0 1332200 -234.79558 -234.79558 -0.10808461 0.083657571 -0.2586388 -0.14927261 -234.79558 0 1332300 -234.79558 -234.79558 0.062077024 0.12807414 0.26481174 -0.20665482 -234.79558 0 1332400 -234.79558 -234.79558 0.098825499 -0.050276258 0.12298216 0.2237706 -234.79558 0 1332500 -234.79558 -234.79558 -0.00024850787 -0.00083501431 -0.00089659999 0.00098609067 -234.79558 0 1332600 -234.79558 -234.79558 -0.000254667 0.0021604937 -0.0046948585 0.0017703638 -234.79558 0 1332700 -234.79558 -234.79558 -6.1642731e-06 1.3381972e-05 -1.5577345e-05 -1.6297446e-05 -234.79558 0 1332800 -234.79558 -234.79558 1.6605517e-08 2.2146921e-07 1.3573355e-07 -3.0738621e-07 -234.79558 0 1332900 -234.79558 -234.79558 -1.1921207e-09 2.7024334e-11 -1.6050063e-09 -1.9983802e-09 -234.79558 0 1332927 -234.79558 -234.79558 3.5041701e-09 9.400504e-09 2.276715e-09 -1.1647087e-09 -234.79558 0 Loop time of 7.59024 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.795456068 -234.795581668 -234.795581668 Force two-norm initial, final = 0.163561 2.15549e-11 Force max component initial, final = 0.153596 2.05365e-11 Final line search alpha, max atom move = 1 2.05365e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8513 | 6.8513 | 6.8513 | 0.0 | 90.26 Neigh | 0.15166 | 0.15166 | 0.15166 | 0.0 | 2.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 2.03 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.01 Modify | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.03 Other | | 0.4309 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1332927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332927 -234.82773 -234.82773 -35.890668 42.230311 0.20045285 -150.10277 -234.82773 0 1333000 -234.82827 -234.82827 -1.5561816 0.61744516 -2.8941844 -2.3918056 -234.82827 0 1333100 -234.82827 -234.82827 -0.47131628 -0.33428652 -0.47985248 -0.59980986 -234.82827 0 1333200 -234.82827 -234.82827 0.0046466171 0.0089857203 0.017358973 -0.012404842 -234.82827 0 1333300 -234.82827 -234.82827 -6.3753394e-07 4.1930458e-05 4.7513788e-05 -9.1356847e-05 -234.82827 0 1333400 -234.82827 -234.82827 1.4832012e-08 1.0648516e-07 -8.147736e-08 1.948824e-08 -234.82827 0 1333483 -234.82827 -234.82827 -5.5219549e-09 5.7084104e-10 -8.6072729e-09 -8.5294329e-09 -234.82827 0 Loop time of 2.12247 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 = -234.827734293 -234.828270184 -234.828270184 Force two-norm initial, final = 0.348307 2.84667e-11 Force max component initial, final = 0.327924 1.88022e-11 Final line search alpha, max atom move = 1 1.88022e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9107 | 1.9107 | 1.9107 | 0.0 | 90.02 Neigh | 0.050498 | 0.050498 | 0.050498 | 0.0 | 2.38 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 2.11 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.05 Other | | 0.1151 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333483 -234.87705 -234.87705 -54.111826 62.982146 1.2991458 -226.61677 -234.87705 0 1333500 -234.87811 -234.87811 -7.0205553 -6.8155203 -12.804216 -1.4419298 -234.87811 0 1333600 -234.87827 -234.87827 -0.97298896 -3.0498572 1.1296796 -0.99878922 -234.87827 0 1333700 -234.87827 -234.87827 -0.53662871 0.69466339 -0.25384521 -2.0507043 -234.87827 0 1333800 -234.87827 -234.87827 0.71975301 1.102448 -0.01801651 1.0748276 -234.87827 0 1333900 -234.87827 -234.87827 -0.074895225 -0.31962147 0.21458787 -0.11965207 -234.87827 0 1334000 -234.87827 -234.87827 0.059605809 0.07330736 0.059407789 0.046102279 -234.87827 0 1334100 -234.87827 -234.87827 -0.0023891797 0.0007608551 -0.0049675955 -0.0029607989 -234.87827 0 1334176 -234.87827 -234.87827 0.019173083 0.015268618 0.021354887 0.020895745 -234.87827 0 Loop time of 3.50431 on 1 procs for 693 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.87704627 -234.878270386 -234.878270386 Force two-norm initial, final = 0.525272 7.51485e-05 Force max component initial, final = 0.495021 4.66408e-05 Final line search alpha, max atom move = 1 4.66408e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.053 | 3.053 | 3.053 | 0.0 | 87.12 Neigh | 0.098586 | 0.098586 | 0.098586 | 0.0 | 2.81 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 2.85 Output | 0.0085201 | 0.0085201 | 0.0085201 | 0.0 | 0.24 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.04 Other | | 0.2427 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1334176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334176 -234.94303 -234.94303 -71.584996 81.158639 2.8294291 -298.74305 -234.94303 0 1334200 -234.94495 -234.94495 -11.501512 4.3494402 -3.5247933 -35.329183 -234.94495 0 1334300 -234.94517 -234.94517 0.56622195 -0.70643984 2.4295292 -0.02442352 -234.94517 0 1334400 -234.94518 -234.94518 0.057475841 0.048459578 -0.009567723 0.13353567 -234.94518 0 1334500 -234.94518 -234.94518 -0.16707241 0.060501686 -0.35268528 -0.20903362 -234.94518 0 1334600 -234.94518 -234.94518 0.0015641415 0.0055207442 0.00073577414 -0.0015640938 -234.94518 0 1334700 -234.94518 -234.94518 0.00021263334 0.00020335206 0.00018832316 0.0002462248 -234.94518 0 1334800 -234.94518 -234.94518 1.255321e-06 9.6653097e-07 1.5436333e-06 1.2557986e-06 -234.94518 0 1334851 -234.94518 -234.94518 -1.6770983e-07 -2.8824309e-07 -4.6893638e-08 -1.6799274e-07 -234.94518 0 Loop time of 4.53974 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.943028162 -234.945179356 -234.945179356 Force two-norm initial, final = 0.69133 7.91729e-10 Force max component initial, final = 0.652452 6.29307e-10 Final line search alpha, max atom move = 1 6.29307e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0948 | 4.0948 | 4.0948 | 0.0 | 90.20 Neigh | 0.11782 | 0.11782 | 0.11782 | 0.0 | 2.60 Comm | 0.094035 | 0.094035 | 0.094035 | 0.0 | 2.07 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.01 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.03 Other | | 0.2312 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1334851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334851 -235.02494 -235.02494 -87.684639 96.394422 5.0458015 -364.49414 -235.02494 0 1334900 -235.02806 -235.02806 -12.815451 -6.0307142 -33.633469 1.2178302 -235.02806 0 1335000 -235.0282 -235.0282 -3.2917687 -1.9375206 -6.6599939 -1.2777916 -235.0282 0 1335100 -235.0282 -235.0282 -1.2308076 -1.1180164 -1.2622977 -1.3121089 -235.0282 0 1335200 -235.0282 -235.0282 -0.16961928 -0.40747593 -0.080387587 -0.020994326 -235.0282 0 1335300 -235.0282 -235.0282 0.029116881 0.079646764 0.06624121 -0.058537332 -235.0282 0 1335400 -235.0282 -235.0282 0.0061505474 0.0078150205 0.0010111658 0.0096254558 -235.0282 0 1335500 -235.0282 -235.0282 0.00017492724 -0.00034881906 0.00058255439 0.0002910464 -235.0282 0 1335600 -235.0282 -235.0282 3.8897217e-07 -2.8389386e-06 2.0958823e-05 -1.6952968e-05 -235.0282 0 1335653 -235.0282 -235.0282 1.200755e-08 6.2213163e-08 1.7260555e-09 -2.7916568e-08 -235.0282 0 Loop time of 12.9068 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.024942065 -235.028199316 -235.028199316 Force two-norm initial, final = 0.842048 1.51243e-10 Force max component initial, final = 0.795859 1.35783e-10 Final line search alpha, max atom move = 1 1.35783e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 89.97 Neigh | 0.28305 | 0.28305 | 0.28305 | 0.0 | 2.19 Comm | 0.3154 | 0.3154 | 0.3154 | 0.0 | 2.44 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.02 Other | | 0.693 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1335653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335653 -235.12157 -235.12157 -101.67907 106.9945 8.8590441 -420.89076 -235.12157 0 1335700 -235.12587 -235.12587 -0.17793329 -2.0943844 -0.22049124 1.7810758 -235.12587 0 1335800 -235.12601 -235.12601 -0.36956798 -0.98436505 -2.3512537 2.2269148 -235.12601 0 1335900 -235.12601 -235.12601 -0.9109201 -1.7136972 1.1983068 -2.2173698 -235.12601 0 1336000 -235.12601 -235.12601 -0.08414954 -0.24326102 -0.20155859 0.19237099 -235.12601 0 1336100 -235.12601 -235.12601 0.1083085 0.026370807 0.062110961 0.23644373 -235.12601 0 1336200 -235.12601 -235.12601 -0.0135923 -0.053963591 -0.1101227 0.12330939 -235.12601 0 1336300 -235.12601 -235.12601 -0.0050938178 -0.0094096675 0.0014396597 -0.0073114455 -235.12601 0 1336400 -235.12601 -235.12601 0.0020687865 -0.0012629522 0.0010528686 0.0064164431 -235.12601 0 1336480 -235.12601 -235.12601 2.2253114e-06 1.9870188e-06 2.4007145e-06 2.288201e-06 -235.12601 0 Loop time of 16.7108 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.121572922 -235.126014644 -235.126014644 Force two-norm initial, final = 0.970203 8.97232e-09 Force max component initial, final = 0.918729 5.23895e-09 Final line search alpha, max atom move = 1 5.23895e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.718 | 14.718 | 14.718 | 0.0 | 88.08 Neigh | 0.67987 | 0.67987 | 0.67987 | 0.0 | 4.07 Comm | 0.43616 | 0.43616 | 0.43616 | 0.0 | 2.61 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022524 | 0.022524 | 0.022524 | 0.0 | 0.13 Other | | 0.8535 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1336480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336480 -235.23093 -235.23093 -112.55893 112.19437 14.407071 -464.27823 -235.23093 0 1336500 -235.23575 -235.23575 20.867177 13.599524 86.266128 -37.264121 -235.23575 0 1336600 -235.23646 -235.23646 -4.7096843 5.7688037 -10.068186 -9.829671 -235.23646 0 1336700 -235.23649 -235.23649 0.03435171 1.5746469 -1.4148945 -0.056697273 -235.23649 0 1336800 -235.23649 -235.23649 -0.096452465 0.021072019 -0.36993995 0.059510532 -235.23649 0 1336900 -235.23649 -235.23649 -0.00067121883 0.19357233 -0.076091368 -0.11949462 -235.23649 0 1337000 -235.23649 -235.23649 -0.0079516213 0.0098164071 -0.049106013 0.015434742 -235.23649 0 1337100 -235.23649 -235.23649 0.012285391 0.026637466 0.0089060715 0.0013126356 -235.23649 0 1337147 -235.23649 -235.23649 0.0021312198 0.0038004471 -0.001513336 0.0041065484 -235.23649 0 Loop time of 14.1205 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.230930963 -235.236487598 -235.236487598 Force two-norm initial, final = 1.0677 1.29171e-05 Force max component initial, final = 1.01309 8.96179e-06 Final line search alpha, max atom move = 1 8.96179e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.03 | 12.03 | 12.03 | 0.0 | 85.19 Neigh | 1.0811 | 1.0811 | 1.0811 | 0.0 | 7.66 Comm | 0.25136 | 0.25136 | 0.25136 | 0.0 | 1.78 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.01 Other | | 0.7563 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 157 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 : 1337147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337147 -235.34994 -235.34994 -119.68003 110.28437 22.793418 -492.11788 -235.34994 0 1337200 -235.35611 -235.35611 -5.3610128 0.21576996 -19.592342 3.2935338 -235.35611 0 1337300 -235.35636 -235.35636 -3.5914787 -2.2369664 -7.0997657 -1.437704 -235.35636 0 1337400 -235.35636 -235.35636 0.52251617 0.82532216 -0.22442646 0.96665279 -235.35636 0 1337500 -235.35636 -235.35636 0.17793065 3.3657001 0.26488914 -3.0967973 -235.35636 0 1337600 -235.35636 -235.35636 0.046011666 0.26122164 0.026642488 -0.14982913 -235.35636 0 1337700 -235.35636 -235.35636 0.079008453 0.22523 0.060298937 -0.048503579 -235.35636 0 1337800 -235.35636 -235.35636 -0.0063402624 -0.0040266805 -0.012481007 -0.0025130998 -235.35636 0 1337900 -235.35636 -235.35636 -0.00038752169 -0.00067521544 -0.000588114 0.00010076437 -235.35636 0 1338000 -235.35636 -235.35636 6.7291978e-07 -6.0476218e-07 1.8178812e-06 8.0564034e-07 -235.35636 0 1338100 -235.35636 -235.35636 3.1636699e-08 9.5477274e-08 2.6442469e-08 -2.7009647e-08 -235.35636 0 1338200 -235.35636 -235.35636 1.2703686e-09 3.0353659e-09 1.5776433e-09 -8.0190357e-10 -235.35636 0 1338249 -235.35636 -235.35636 4.2760231e-10 -8.0616059e-11 7.7128549e-10 5.9213751e-10 -235.35636 0 Loop time of 22.3353 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.349935441 -235.35636256 -235.35636256 Force two-norm initial, final = 1.12841 4.78407e-12 Force max component initial, final = 1.07345 1.68187e-12 Final line search alpha, max atom move = 1 1.68187e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 88.13 Neigh | 0.75209 | 0.75209 | 0.75209 | 0.0 | 3.37 Comm | 0.62262 | 0.62262 | 0.62262 | 0.0 | 2.79 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.00 Modify | 0.019761 | 0.019761 | 0.019761 | 0.0 | 0.09 Other | | 1.256 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1338249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338249 -235.4741 -235.4741 -122.61145 99.80643 34.125402 -501.76617 -235.4741 0 1338300 -235.48058 -235.48058 -5.9993182 -16.498926 -6.4476713 4.9486425 -235.48058 0 1338400 -235.48092 -235.48092 0.058048384 -0.9898253 0.57640536 0.58756509 -235.48092 0 1338500 -235.48093 -235.48093 1.0951757 1.8040339 2.6095636 -1.1280705 -235.48093 0 1338600 -235.48093 -235.48093 -0.11101303 -0.20473361 -0.052322588 -0.075982895 -235.48093 0 1338700 -235.48093 -235.48093 -0.00019826155 -0.0076760719 -0.0013765365 0.0084578238 -235.48093 0 1338722 -235.48093 -235.48093 0.00035363958 0.0016590675 -0.00034287543 -0.00025527337 -235.48093 0 Loop time of 10.3348 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 = -235.474102392 -235.480930644 -235.480930644 Force two-norm initial, final = 1.14643 4.53267e-06 Force max component initial, final = 1.09408 3.6154e-06 Final line search alpha, max atom move = 1 3.6154e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5774 | 8.5774 | 8.5774 | 0.0 | 83.00 Neigh | 1.0777 | 1.0777 | 1.0777 | 0.0 | 10.43 Comm | 0.24838 | 0.24838 | 0.24838 | 0.0 | 2.40 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.17 Other | | 0.4135 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1338722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338722 -235.59735 -235.59735 -119.84235 78.762955 48.512955 -486.80295 -235.59735 0 1338800 -235.60383 -235.60383 -51.774251 -67.927201 -26.587276 -60.808275 -235.60383 0 1338900 -235.60392 -235.60392 6.6515507 -1.6989812 5.1902667 16.463367 -235.60392 0 1339000 -235.60393 -235.60393 -0.70456553 -0.63071 -1.2353455 -0.24764106 -235.60393 0 1339100 -235.60393 -235.60393 -0.07758866 -0.019478012 0.13314232 -0.34643029 -235.60393 0 1339200 -235.60393 -235.60393 -0.0073536518 -0.032328065 0.023008198 -0.012741089 -235.60393 0 1339300 -235.60393 -235.60393 0.0015673565 -0.021083053 0.00013932554 0.025645797 -235.60393 0 1339400 -235.60393 -235.60393 0.003737138 0.010044842 -0.00051522924 0.0016818016 -235.60393 0 1339409 -235.60393 -235.60393 -0.00092443842 -0.0067790028 -0.0076499953 0.011655683 -235.60393 0 Loop time of 14.1574 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.597345874 -235.603928274 -235.603928274 Force two-norm initial, final = 1.10836 4.06049e-05 Force max component initial, final = 1.06105 2.54097e-05 Final line search alpha, max atom move = 1 2.54097e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 87.97 Neigh | 0.6674 | 0.6674 | 0.6674 | 0.0 | 4.71 Comm | 0.35772 | 0.35772 | 0.35772 | 0.0 | 2.53 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.018194 | 0.018194 | 0.018194 | 0.0 | 0.13 Other | | 0.659 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1339409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339409 -235.7121 -235.7121 -110.01682 47.248689 65.611882 -442.91103 -235.7121 0 1339500 -235.71737 -235.71737 -30.78529 -37.518413 -23.869273 -30.968184 -235.71737 0 1339600 -235.71763 -235.71763 7.9510427 8.9711272 7.2731205 7.6088805 -235.71763 0 1339700 -235.71768 -235.71768 0.17066615 0.61730531 0.66124456 -0.76655142 -235.71768 0 1339800 -235.71769 -235.71769 1.9478707 1.3400469 2.7218681 1.7816972 -235.71769 0 1339900 -235.71769 -235.71769 -0.092858762 -0.086438377 0.12141137 -0.31354928 -235.71769 0 1340000 -235.71769 -235.71769 -0.017277924 -0.065956906 0.08356774 -0.069444608 -235.71769 0 1340100 -235.71769 -235.71769 -0.009829002 0.0033004787 -0.032945838 0.00015835352 -235.71769 0 1340200 -235.71769 -235.71769 5.9137995e-05 4.6055343e-05 7.2544509e-05 5.8814133e-05 -235.71769 0 1340300 -235.71769 -235.71769 -3.1904267e-06 -4.1135507e-06 -5.0541292e-06 -4.0360016e-07 -235.71769 0 1340400 -235.71769 -235.71769 1.6119257e-08 1.1926064e-08 1.4159001e-08 2.2272707e-08 -235.71769 0 1340500 -235.71769 -235.71769 4.3116656e-09 6.1586566e-09 2.625522e-10 6.5137881e-09 -235.71769 0 1340559 -235.71769 -235.71769 -1.6501828e-09 -4.2104652e-09 -9.8235483e-11 -6.4184774e-10 -235.71769 0 Loop time of 24.7794 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.712104016 -235.717686029 -235.717686029 Force two-norm initial, final = 1.00749 9.92361e-12 Force max component initial, final = 0.965044 9.16974e-12 Final line search alpha, max atom move = 1 9.16974e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.62 | 20.62 | 20.62 | 0.0 | 83.22 Neigh | 2.1882 | 2.1882 | 2.1882 | 0.0 | 8.83 Comm | 0.5798 | 0.5798 | 0.5798 | 0.0 | 2.34 Output | 0.016815 | 0.016815 | 0.016815 | 0.0 | 0.07 Modify | 0.035964 | 0.035964 | 0.035964 | 0.0 | 0.15 Other | | 1.338 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 314 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340559 -235.80993 -235.80993 -93.466774 5.7703381 85.140635 -371.3113 -235.80993 0 1340600 -235.81368 -235.81368 0.95465686 -4.1313024 6.9473532 0.047919848 -235.81368 0 1340700 -235.81388 -235.81388 -14.269072 -0.59770831 -35.530086 -6.6794232 -235.81388 0 1340800 -235.81392 -235.81392 -0.078880696 -0.10395943 -0.099209883 -0.033472772 -235.81392 0 1340900 -235.81392 -235.81392 -0.63257607 -0.029951257 -0.98042981 -0.88734714 -235.81392 0 1341000 -235.81392 -235.81392 0.086287681 0.093230463 0.037736903 0.12789568 -235.81392 0 1341100 -235.81392 -235.81392 -0.0010537755 0.044693266 -0.0089807545 -0.038873838 -235.81392 0 1341200 -235.81392 -235.81392 -0.002156787 -0.014766328 -0.0012075486 0.0095035153 -235.81392 0 1341300 -235.81392 -235.81392 0.0048072024 0.0039507618 0.0017137487 0.0087570966 -235.81392 0 1341323 -235.81392 -235.81392 -0.008651301 -0.01720734 -0.0085910338 -0.00015552949 -235.81392 0 Loop time of 15.9494 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.809927907 -235.813919755 -235.813919755 Force two-norm initial, final = 0.852357 6.17399e-05 Force max component initial, final = 0.808787 3.74683e-05 Final line search alpha, max atom move = 1 3.74683e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.58 | 13.58 | 13.58 | 0.0 | 85.15 Neigh | 1.1389 | 1.1389 | 1.1389 | 0.0 | 7.14 Comm | 0.4816 | 0.4816 | 0.4816 | 0.0 | 3.02 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.002012 | 0.002012 | 0.002012 | 0.0 | 0.01 Other | | 0.7463 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 154 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 : 1341323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341323 -235.88296 -235.88296 -69.826789 -41.55496 105.24987 -273.17528 -235.88296 0 1341400 -235.88512 -235.88512 -22.500922 -7.2047601 -44.057171 -16.240836 -235.88512 0 1341500 -235.88517 -235.88517 0.022132421 -1.1260478 -0.73807388 1.930519 -235.88517 0 1341600 -235.88517 -235.88517 -0.14306754 -0.51040638 -0.72827289 0.80947663 -235.88517 0 1341700 -235.88517 -235.88517 0.020938409 -0.1444796 0.16683614 0.040458687 -235.88517 0 1341800 -235.88517 -235.88517 -0.046555645 0.058111152 0.011298863 -0.20907695 -235.88517 0 1341900 -235.88517 -235.88517 -0.012402953 -0.022798676 -0.023012333 0.0086021505 -235.88517 0 1342000 -235.88517 -235.88517 -0.0094405473 -0.003312239 -0.014993996 -0.010015407 -235.88517 0 1342100 -235.88517 -235.88517 5.8491295e-05 -0.00018412428 0.00038069749 -2.1099322e-05 -235.88517 0 1342162 -235.88517 -235.88517 4.0262194e-09 -2.0460462e-08 8.78989e-08 -5.535978e-08 -235.88517 0 Loop time of 16.8839 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.882957452 -235.885169786 -235.885169786 Force two-norm initial, final = 0.66002 1.22469e-09 Force max component initial, final = 0.594878 2.63213e-10 Final line search alpha, max atom move = 1 2.63213e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.116 | 15.116 | 15.116 | 0.0 | 89.53 Neigh | 0.63887 | 0.63887 | 0.63887 | 0.0 | 3.78 Comm | 0.38191 | 0.38191 | 0.38191 | 0.0 | 2.26 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.01 Other | | 0.7444 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1342162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342162 -235.92581 -235.92581 -40.882837 -90.067746 125.37769 -157.95846 -235.92581 0 1342200 -235.92656 -235.92656 14.497788 -5.4898508 -11.379316 60.36253 -235.92656 0 1342300 -235.9266 -235.9266 -0.17693099 -0.23555547 -1.0024981 0.70726056 -235.9266 0 1342400 -235.92661 -235.92661 0.072129082 0.01455373 -0.1064189 0.30825242 -235.92661 0 1342500 -235.92661 -235.92661 0.25177678 0.35899942 0.32680498 0.069525939 -235.92661 0 1342600 -235.92661 -235.92661 0.11433734 -0.012032588 0.45211507 -0.097070479 -235.92661 0 1342700 -235.92661 -235.92661 -0.062777801 0.0069463766 -0.26805167 0.072771886 -235.92661 0 1342800 -235.92661 -235.92661 -0.082307966 -0.056048394 -0.25521841 0.064342906 -235.92661 0 1342900 -235.92661 -235.92661 0.074395709 0.01421018 0.098609652 0.1103673 -235.92661 0 1343000 -235.92661 -235.92661 -0.00037783362 -0.00043100604 -0.00061497173 -8.7523084e-05 -235.92661 0 1343070 -235.92661 -235.92661 5.3844971e-05 3.9785033e-05 2.7474493e-05 9.4275388e-05 -235.92661 0 Loop time of 18.0544 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.925807275 -235.926605846 -235.926605846 Force two-norm initial, final = 0.488489 2.33927e-07 Force max component initial, final = 0.343915 2.05277e-07 Final line search alpha, max atom move = 1 2.05277e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 90.98 Neigh | 0.36263 | 0.36263 | 0.36263 | 0.0 | 2.01 Comm | 0.33222 | 0.33222 | 0.33222 | 0.0 | 1.84 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.002414 | 0.002414 | 0.002414 | 0.0 | 0.01 Other | | 0.9315 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1343070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343070 -235.93723 -235.93723 -10.950254 -133.69474 140.55602 -39.712041 -235.93723 0 1343100 -235.93737 -235.93737 -4.7426902 4.4461122 -7.3896721 -11.284511 -235.93737 0 1343200 -235.93738 -235.93738 0.17878277 0.12667444 0.0073756732 0.4022982 -235.93738 0 1343300 -235.93738 -235.93738 0.2597179 0.23370234 0.45090801 0.094543338 -235.93738 0 1343400 -235.93738 -235.93738 0.027961031 0.037426154 0.028201335 0.018255604 -235.93738 0 1343500 -235.93738 -235.93738 -0.0026115198 -0.0053744873 -0.0068204833 0.0043604111 -235.93738 0 1343600 -235.93738 -235.93738 -0.0001765659 -0.00016030646 -0.00017473225 -0.00019465899 -235.93738 0 1343700 -235.93738 -235.93738 -5.580581e-06 -4.4674393e-06 -6.0133265e-06 -6.2609772e-06 -235.93738 0 1343800 -235.93738 -235.93738 -1.0383788e-09 3.253016e-09 7.3312923e-09 -1.3699445e-08 -235.93738 0 1343900 -235.93738 -235.93738 -7.8303861e-10 9.7131605e-10 1.4032845e-09 -4.7237164e-09 -235.93738 0 1343938 -235.93738 -235.93738 -2.1892612e-08 -1.9199358e-08 -4.6214332e-08 -2.6414501e-10 -235.93738 0 Loop time of 17.1165 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.93722963 -235.937377538 -235.937377538 Force two-norm initial, final = 0.431944 1.0926e-10 Force max component initial, final = 0.305994 1.00582e-10 Final line search alpha, max atom move = 1 1.00582e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.629 | 15.629 | 15.629 | 0.0 | 91.31 Neigh | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.98 Comm | 0.39623 | 0.39623 | 0.39623 | 0.0 | 2.31 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.12 Modify | 0.0025268 | 0.0025268 | 0.0025268 | 0.0 | 0.01 Other | | 0.9003 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1343938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343938 -235.9206 -235.9206 15.947391 -166.89774 149.06129 65.678621 -235.9206 0 1344000 -235.92084 -235.92084 -0.32757939 -0.91490453 -3.1978667 3.130033 -235.92084 0 1344100 -235.92084 -235.92084 -0.82839697 -0.069198568 -2.3327707 -0.083221619 -235.92084 0 1344200 -235.92084 -235.92084 -0.042199809 0.069595501 -0.2351185 0.038923571 -235.92084 0 1344300 -235.92084 -235.92084 -0.025513954 -0.013550824 -0.056622195 -0.0063688442 -235.92084 0 1344400 -235.92084 -235.92084 -0.078583257 -0.11714048 -0.043342601 -0.075266687 -235.92084 0 1344500 -235.92084 -235.92084 -0.012934115 -0.014303151 -0.022833363 -0.0016658329 -235.92084 0 1344600 -235.92084 -235.92084 -0.00079228347 -0.00055932305 -0.00010150385 -0.0017160235 -235.92084 0 1344700 -235.92084 -235.92084 0.00015288324 -0.00070957026 -0.00088161534 0.0020498353 -235.92084 0 1344800 -235.92084 -235.92084 1.4207558e-07 4.8408672e-07 -1.2043887e-07 6.2578894e-08 -235.92084 0 1344834 -235.92084 -235.92084 4.168569e-08 2.6891978e-08 6.4272119e-08 3.3892974e-08 -235.92084 0 Loop time of 17.7884 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 = -235.920600262 -235.92084455 -235.92084455 Force two-norm initial, final = 0.509148 1.86258e-10 Force max component initial, final = 0.363331 1.39887e-10 Final line search alpha, max atom move = 1 1.39887e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.941 | 15.941 | 15.941 | 0.0 | 89.61 Neigh | 0.32564 | 0.32564 | 0.32564 | 0.0 | 1.83 Comm | 0.43272 | 0.43272 | 0.43272 | 0.0 | 2.43 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.035106 | 0.035106 | 0.035106 | 0.0 | 0.20 Other | | 1.054 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1344834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344834 -235.88276 -235.88276 37.788353 -185.70399 149.51717 149.55188 -235.88276 0 1344900 -235.88348 -235.88348 1.0802539 -3.8209644 5.8169289 1.2447974 -235.88348 0 1345000 -235.8835 -235.8835 -2.4009396 -4.424231 -1.3465619 -1.432026 -235.8835 0 1345100 -235.8835 -235.8835 0.71207492 0.90721773 0.59151415 0.63749288 -235.8835 0 1345200 -235.8835 -235.8835 -0.019196723 -0.091274564 -0.046425111 0.080109507 -235.8835 0 1345300 -235.8835 -235.8835 0.024617824 -0.050593506 0.1299661 -0.0055191227 -235.8835 0 1345400 -235.8835 -235.8835 -0.018187036 0.015646914 -0.04204751 -0.028160511 -235.8835 0 1345500 -235.8835 -235.8835 -0.033821181 -0.078298004 -0.051183941 0.028018401 -235.8835 0 1345600 -235.8835 -235.8835 0.00052773666 0.031366501 -0.016416263 -0.013367027 -235.8835 0 1345645 -235.8835 -235.8835 0.0014960756 -0.016911883 -0.0077778847 0.029177994 -235.8835 0 Loop time of 16.3447 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.882759979 -235.883504954 -235.883504954 Force two-norm initial, final = 0.617951 9.10159e-05 Force max component initial, final = 0.404287 6.35178e-05 Final line search alpha, max atom move = 1 6.35178e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.366 | 14.366 | 14.366 | 0.0 | 87.89 Neigh | 0.65009 | 0.65009 | 0.65009 | 0.0 | 3.98 Comm | 0.4466 | 0.4466 | 0.4466 | 0.0 | 2.73 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0022209 | 0.0022209 | 0.0022209 | 0.0 | 0.01 Other | | 0.8792 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1345645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345645 -235.83203 -235.83203 51.98636 -189.72047 142.25654 203.42301 -235.83203 0 1345700 -235.83322 -235.83322 -4.3154138 -1.0998505 -1.7594443 -10.086946 -235.83322 0 1345800 -235.83325 -235.83325 -0.14671384 -0.47296202 0.75500446 -0.72218397 -235.83325 0 1345900 -235.83326 -235.83326 0.043077195 0.49210518 0.072606635 -0.43548023 -235.83326 0 1346000 -235.83326 -235.83326 0.014005341 0.097511618 -0.052170733 -0.0033248619 -235.83326 0 1346100 -235.83326 -235.83326 -0.017934187 -0.038152572 -0.088613348 0.072963361 -235.83326 0 1346200 -235.83326 -235.83326 -0.00012788019 0.00021814774 -0.001150529 0.00054874068 -235.83326 0 1346300 -235.83326 -235.83326 1.8540819e-06 1.2931832e-06 6.1131299e-07 3.6577496e-06 -235.83326 0 1346400 -235.83326 -235.83326 -7.8774826e-07 -6.0496881e-06 6.2742273e-06 -2.587784e-06 -235.83326 0 1346410 -235.83326 -235.83326 -1.3819469e-07 -8.2027145e-07 4.5475762e-07 -4.9070235e-08 -235.83326 0 Loop time of 15.5277 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.832027317 -235.833255716 -235.833255716 Force two-norm initial, final = 0.688699 2.16158e-09 Force max component initial, final = 0.442909 1.78677e-09 Final line search alpha, max atom move = 1 1.78677e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.52 | 13.52 | 13.52 | 0.0 | 87.07 Neigh | 0.67335 | 0.67335 | 0.67335 | 0.0 | 4.34 Comm | 0.45695 | 0.45695 | 0.45695 | 0.0 | 2.94 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0022345 | 0.0022345 | 0.0022345 | 0.0 | 0.01 Other | | 0.8745 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1346410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346410 -235.77641 -235.77641 56.553747 -181.34626 127.97996 223.02754 -235.77641 0 1346500 -235.77782 -235.77782 -2.2305675 -1.0659847 -2.9165749 -2.7091429 -235.77782 0 1346600 -235.77784 -235.77784 -0.78399246 -0.055991704 -0.57378171 -1.722204 -235.77784 0 1346700 -235.77784 -235.77784 -0.14857475 -0.26976118 -0.18560378 0.0096406973 -235.77784 0 1346800 -235.77784 -235.77784 0.11932312 -0.26552388 0.29311905 0.33037418 -235.77784 0 1346900 -235.77784 -235.77784 -0.0042017524 -0.0060446925 -0.0057294177 -0.00083114694 -235.77784 0 1347000 -235.77784 -235.77784 -0.0049348352 -0.0092050206 -0.0049203356 -0.00067914934 -235.77784 0 1347100 -235.77784 -235.77784 0.001115405 0.001412527 -0.00064664911 0.0025803371 -235.77784 0 1347200 -235.77784 -235.77784 -3.0968558e-09 -4.3811168e-10 -4.2414712e-09 -4.6109844e-09 -235.77784 0 1347300 -235.77784 -235.77784 -3.8028929e-09 -5.4713568e-09 3.4252006e-09 -9.3625226e-09 -235.77784 0 1347378 -235.77784 -235.77784 4.7823723e-10 -1.441655e-10 1.0753834e-09 5.0349378e-10 -235.77784 0 Loop time of 19.0804 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.776406789 -235.77784106 -235.77784106 Force two-norm initial, final = 0.695348 3.32023e-12 Force max component initial, final = 0.485655 2.34159e-12 Final line search alpha, max atom move = 1 2.34159e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.166 | 17.166 | 17.166 | 0.0 | 89.97 Neigh | 0.45514 | 0.45514 | 0.45514 | 0.0 | 2.39 Comm | 0.32881 | 0.32881 | 0.32881 | 0.0 | 1.72 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0025609 | 0.0025609 | 0.0025609 | 0.0 | 0.01 Other | | 1.127 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347378 -235.7226 -235.7226 55.740576 -160.80371 109.38031 218.64513 -235.7226 0 1347400 -235.72376 -235.72376 14.253978 14.321572 26.535848 1.9045139 -235.72376 0 1347500 -235.72393 -235.72393 0.45145694 0.01171258 0.063577435 1.2790808 -235.72393 0 1347600 -235.72394 -235.72394 -0.032967239 0.09261806 0.24597773 -0.43749751 -235.72394 0 1347700 -235.72394 -235.72394 0.032526084 0.061019918 -0.027855269 0.064413601 -235.72394 0 1347800 -235.72394 -235.72394 -0.041518205 0.043187016 -0.076441849 -0.091299783 -235.72394 0 1347900 -235.72394 -235.72394 0.06090658 0.029777246 0.095011554 0.057930939 -235.72394 0 1348000 -235.72394 -235.72394 -0.016075943 -0.0066521139 -0.017618858 -0.023956858 -235.72394 0 1348100 -235.72394 -235.72394 0.00044609643 0.00062889869 0.00063931665 7.0073932e-05 -235.72394 0 1348139 -235.72394 -235.72394 0.0014798033 0.0003709872 0.0027404176 0.0013280051 -235.72394 0 Loop time of 15.1441 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 = -235.722599573 -235.723935516 -235.723935516 Force two-norm initial, final = 0.647648 7.10958e-06 Force max component initial, final = 0.47618 5.96819e-06 Final line search alpha, max atom move = 1 5.96819e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 89.06 Neigh | 0.41694 | 0.41694 | 0.41694 | 0.0 | 2.75 Comm | 0.28103 | 0.28103 | 0.28103 | 0.0 | 1.86 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.00196 | 0.00196 | 0.00196 | 0.0 | 0.01 Other | | 0.9565 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348139 -235.67573 -235.67573 48.886631 -133.361 87.998577 192.02232 -235.67573 0 1348200 -235.67669 -235.67669 0.62165324 9.075045 2.563402 -9.7734873 -235.67669 0 1348300 -235.67674 -235.67674 0.17706125 1.039399 0.46429323 -0.97250845 -235.67674 0 1348400 -235.67674 -235.67674 0.29404046 0.70110512 -0.30457073 0.48558699 -235.67674 0 1348500 -235.67674 -235.67674 -0.17057916 -0.16649344 -0.11362032 -0.23162373 -235.67674 0 1348600 -235.67674 -235.67674 -0.044721223 -0.05909622 0.037156461 -0.11222391 -235.67674 0 1348700 -235.67674 -235.67674 -0.0011835728 -0.0013263312 -0.003560664 0.001336277 -235.67674 0 1348800 -235.67674 -235.67674 0.00042646066 -0.00022345342 0.00052667322 0.00097616217 -235.67674 0 1348900 -235.67674 -235.67674 1.6562472e-07 1.9920331e-06 -2.1928701e-05 2.0433542e-05 -235.67674 0 1349000 -235.67674 -235.67674 -1.006348e-08 -1.4582575e-08 -2.3198584e-09 -1.3288005e-08 -235.67674 0 1349055 -235.67674 -235.67674 -6.5344607e-09 -2.7568524e-09 -1.0063412e-08 -6.7831172e-09 -235.67674 0 Loop time of 18.3364 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.675727486 -235.676743669 -235.676743669 Force two-norm initial, final = 0.553397 2.81647e-11 Force max component initial, final = 0.418259 2.19201e-11 Final line search alpha, max atom move = 1 2.19201e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.468 | 16.468 | 16.468 | 0.0 | 89.81 Neigh | 0.53857 | 0.53857 | 0.53857 | 0.0 | 2.94 Comm | 0.33358 | 0.33358 | 0.33358 | 0.0 | 1.82 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0026162 | 0.0026162 | 0.0026162 | 0.0 | 0.01 Other | | 0.9931 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1349055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349055 -235.63943 -235.63943 37.986118 -99.713363 64.261445 149.41027 -235.63943 0 1349100 -235.64001 -235.64001 -3.9598091 -6.0556739 10.576062 -16.399815 -235.64001 0 1349200 -235.64004 -235.64004 0.31774329 1.3028911 -0.85164618 0.50198494 -235.64004 0 1349300 -235.64004 -235.64004 -0.91107773 -1.4557006 -1.3733863 0.095853733 -235.64004 0 1349400 -235.64004 -235.64004 0.059365738 0.05959812 0.047132204 0.07136689 -235.64004 0 1349500 -235.64004 -235.64004 0.00048754903 0.00055200865 0.00052109807 0.00038954038 -235.64004 0 1349600 -235.64004 -235.64004 1.4019424e-08 -1.7165205e-08 -1.6288184e-08 7.551166e-08 -235.64004 0 1349696 -235.64004 -235.64004 -4.9818222e-09 -1.1311257e-08 -5.158097e-09 1.5238872e-09 -235.64004 0 Loop time of 13.0733 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 = -235.639425587 -235.640039251 -235.640039251 Force two-norm initial, final = 0.422955 2.7978e-11 Force max component initial, final = 0.325483 2.4647e-11 Final line search alpha, max atom move = 1 2.4647e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.316 | 11.316 | 11.316 | 0.0 | 86.56 Neigh | 0.72622 | 0.72622 | 0.72622 | 0.0 | 5.56 Comm | 0.20727 | 0.20727 | 0.20727 | 0.0 | 1.59 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.050789 | 0.050789 | 0.050789 | 0.0 | 0.39 Other | | 0.7724 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1349696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349696 -235.61603 -235.61603 24.124328 -63.81217 40.17706 96.008096 -235.61603 0 1349700 -235.61618 -235.61618 -69.455195 -91.421576 -119.19109 2.2470822 -235.61618 0 1349800 -235.61629 -235.61629 -2.6743883 -1.3660236 -2.3537767 -4.3033647 -235.61629 0 1349900 -235.61629 -235.61629 0.42980513 -0.029530545 0.55442853 0.76451739 -235.61629 0 1350000 -235.61629 -235.61629 -0.12429545 -0.31784538 -0.16737016 0.11232919 -235.61629 0 1350100 -235.61629 -235.61629 -0.1196633 -0.098684647 -0.098670796 -0.16163447 -235.61629 0 1350200 -235.61629 -235.61629 -0.036594942 0.023791218 -0.085873787 -0.047702257 -235.61629 0 1350300 -235.61629 -235.61629 -0.0016237866 0.00034806872 -0.00033083586 -0.0048885926 -235.61629 0 1350383 -235.61629 -235.61629 0.0015106967 -0.0025583432 0.010780951 -0.0036905176 -235.61629 0 Loop time of 13.4474 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.616027815 -235.616286928 -235.616286928 Force two-norm initial, final = 0.27083 2.6556e-05 Force max component initial, final = 0.20917 2.34885e-05 Final line search alpha, max atom move = 1 2.34885e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.106 | 12.106 | 12.106 | 0.0 | 90.02 Neigh | 0.19764 | 0.19764 | 0.19764 | 0.0 | 1.47 Comm | 0.29234 | 0.29234 | 0.29234 | 0.0 | 2.17 Output | 0.016622 | 0.016622 | 0.016622 | 0.0 | 0.12 Modify | 0.050812 | 0.050812 | 0.050812 | 0.0 | 0.38 Other | | 0.7845 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350383 -235.60689 -235.60689 9.3645615 -24.714015 15.152191 37.655508 -235.60689 0 1350400 -235.60693 -235.60693 0.91527876 1.3643843 -1.9815945 3.3630464 -235.60693 0 1350500 -235.60693 -235.60693 0.093830174 -1.2328946 -0.86788999 2.3822751 -235.60693 0 1350600 -235.60693 -235.60693 0.22290714 0.18035084 0.40362819 0.084742378 -235.60693 0 1350700 -235.60693 -235.60693 0.0016434022 0.006294548 -0.0065741779 0.0052098364 -235.60693 0 1350800 -235.60693 -235.60693 -8.5545886e-07 1.633701e-05 2.310914e-05 -4.2012526e-05 -235.60693 0 1350900 -235.60693 -235.60693 -9.5343574e-09 8.3812492e-10 -5.0590955e-09 -2.4382102e-08 -235.60693 0 1350994 -235.60693 -235.60693 -3.8166739e-09 -6.8763157e-09 -4.7830541e-09 2.0934818e-10 -235.60693 0 Loop time of 11.8607 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 = -235.606888302 -235.606934855 -235.606934855 Force two-norm initial, final = 0.105783 2.95018e-11 Force max component initial, final = 0.0820444 1.49831e-11 Final line search alpha, max atom move = 1 1.49831e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 90.61 Neigh | 0.14467 | 0.14467 | 0.14467 | 0.0 | 1.22 Comm | 0.17954 | 0.17954 | 0.17954 | 0.0 | 1.51 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017087 | 0.0017087 | 0.0017087 | 0.0 | 0.01 Other | | 0.7876 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1350994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350994 -235.6125 -235.6125 -5.7400651 14.305559 -8.6238546 -22.9019 -235.6125 0 1351000 -235.61251 -235.61251 -5.1596721 -8.0595769 -4.1328597 -3.2865798 -235.61251 0 1351100 -235.61252 -235.61252 0.20255637 0.1595414 0.52998904 -0.081861319 -235.61252 0 1351200 -235.61252 -235.61252 -0.47044401 -0.092061927 -0.84871394 -0.47055618 -235.61252 0 1351300 -235.61252 -235.61252 -0.029515014 0.012103397 -0.066509822 -0.034138617 -235.61252 0 1351400 -235.61252 -235.61252 -0.00091030594 -0.00051681036 -0.0014498676 -0.0007642399 -235.61252 0 1351500 -235.61252 -235.61252 -0.00010940355 -0.00014511945 -0.00010309266 -7.9998535e-05 -235.61252 0 1351600 -235.61252 -235.61252 -6.654165e-07 -6.1958303e-07 -4.2610255e-07 -9.5056391e-07 -235.61252 0 1351700 -235.61252 -235.61252 -1.9116463e-09 5.8090755e-09 -6.696778e-09 -4.8472365e-09 -235.61252 0 1351782 -235.61252 -235.61252 -2.0634082e-09 -2.4470204e-09 -4.8769336e-10 -3.2555108e-09 -235.61252 0 Loop time of 15.1749 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.61249532 -235.612516623 -235.612516623 Force two-norm initial, final = 0.0634417 1.24333e-11 Force max component initial, final = 0.0499003 7.0934e-12 Final line search alpha, max atom move = 1 7.0934e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.051 | 14.051 | 14.051 | 0.0 | 92.59 Neigh | 0.075894 | 0.075894 | 0.075894 | 0.0 | 0.50 Comm | 0.24075 | 0.24075 | 0.24075 | 0.0 | 1.59 Output | 0.016692 | 0.016692 | 0.016692 | 0.0 | 0.11 Modify | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.01 Other | | 0.7888 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351782 -235.63252 -235.63252 -20.602096 52.085863 -32.873684 -81.018469 -235.63252 0 1351800 -235.63268 -235.63268 2.2927151 3.8755761 2.1376409 0.86492817 -235.63268 0 1351900 -235.63271 -235.63271 0.92169138 0.96427909 0.85738593 0.94340911 -235.63271 0 1352000 -235.63271 -235.63271 -0.086173078 -0.42413053 -0.25321413 0.41882543 -235.63271 0 1352100 -235.63271 -235.63271 -0.007607056 0.23341416 0.10279177 -0.3590271 -235.63271 0 1352200 -235.63271 -235.63271 -0.1432316 -0.10404571 -0.21133898 -0.11431011 -235.63271 0 1352300 -235.63271 -235.63271 0.043360451 -0.075055667 0.048675896 0.15646112 -235.63271 0 1352400 -235.63271 -235.63271 0.015231283 0.019561482 0.026113147 1.9220529e-05 -235.63271 0 1352500 -235.63271 -235.63271 -0.010889403 -0.015613861 -0.0030618867 -0.01399246 -235.63271 0 1352551 -235.63271 -235.63271 0.0070989011 0.0034025687 0.012921333 0.0049728018 -235.63271 0 Loop time of 15.1954 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 = -235.632521137 -235.632708027 -235.632708027 Force two-norm initial, final = 0.225815 3.12481e-05 Force max component initial, final = 0.176526 2.81531e-05 Final line search alpha, max atom move = 1 2.81531e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 90.68 Neigh | 0.33071 | 0.33071 | 0.33071 | 0.0 | 2.18 Comm | 0.30998 | 0.30998 | 0.30998 | 0.0 | 2.04 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0025029 | 0.0025029 | 0.0025029 | 0.0 | 0.02 Other | | 0.7725 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352551 -235.6658 -235.6658 -33.753485 88.183142 -56.124426 -133.31917 -235.6658 0 1352600 -235.66628 -235.66628 9.7973849 12.096325 9.3947663 7.9010639 -235.66628 0 1352700 -235.6663 -235.6663 0.27483061 1.8287103 0.55974414 -1.5639626 -235.6663 0 1352800 -235.66631 -235.66631 0.2219932 0.41191627 0.59430056 -0.34023722 -235.66631 0 1352900 -235.66631 -235.66631 0.46109609 -0.0065638743 0.3328048 1.0570473 -235.66631 0 1353000 -235.66631 -235.66631 -0.25873733 -0.26614019 -0.12942371 -0.38064807 -235.66631 0 1353100 -235.66631 -235.66631 0.010488847 -0.0082150786 0.021059602 0.018622018 -235.66631 0 1353200 -235.66631 -235.66631 -0.0058275907 -0.0016242595 -0.014040402 -0.0018181107 -235.66631 0 1353300 -235.66631 -235.66631 -9.1692379e-05 -0.0016494982 -0.0012848827 0.0026593038 -235.66631 0 1353400 -235.66631 -235.66631 -7.3445618e-08 -3.5031117e-08 -1.1310259e-07 -7.2203144e-08 -235.66631 0 1353500 -235.66631 -235.66631 1.0753439e-08 -2.9659685e-10 -1.1243437e-08 4.3800352e-08 -235.66631 0 1353560 -235.66631 -235.66631 -3.2104387e-10 4.2992848e-10 -7.6380017e-10 -6.2925992e-10 -235.66631 0 Loop time of 19.7902 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.665804229 -235.666306893 -235.666306893 Force two-norm initial, final = 0.37562 4.43221e-12 Force max component initial, final = 0.290464 1.66407e-12 Final line search alpha, max atom move = 1 1.66407e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.913 | 17.913 | 17.913 | 0.0 | 90.51 Neigh | 0.32432 | 0.32432 | 0.32432 | 0.0 | 1.64 Comm | 0.36529 | 0.36529 | 0.36529 | 0.0 | 1.85 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.10 Other | | 1.168 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1353560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353560 -235.71023 -235.71023 -45.266641 119.69868 -78.575655 -176.92295 -235.71023 0 1353600 -235.71106 -235.71106 2.2570607 -2.372882 1.4427718 7.7012923 -235.71106 0 1353700 -235.71112 -235.71112 -1.2393766 -2.2301612 -1.6256512 0.1376825 -235.71112 0 1353800 -235.71112 -235.71112 -0.63424336 -1.4148687 -0.10209927 -0.38576211 -235.71112 0 1353900 -235.71112 -235.71112 -0.14015144 -0.049501622 -0.19734773 -0.17360497 -235.71112 0 1354000 -235.71112 -235.71112 -0.098626116 -0.36457363 -0.072208125 0.14090341 -235.71112 0 1354100 -235.71112 -235.71112 -0.00065351128 -0.00033688946 -0.00067084304 -0.00095280133 -235.71112 0 1354200 -235.71112 -235.71112 9.172134e-05 0.00028511043 3.1081873e-05 -4.1028287e-05 -235.71112 0 1354300 -235.71112 -235.71112 7.5042362e-10 -1.0356084e-06 1.8688676e-06 -8.3100801e-07 -235.71112 0 1354400 -235.71112 -235.71112 1.8949771e-09 1.7834494e-09 1.4226423e-09 2.4788397e-09 -235.71112 0 1354457 -235.71112 -235.71112 3.3225115e-10 4.8758623e-10 8.2878348e-10 -3.1961626e-10 -235.71112 0 Loop time of 17.8896 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 = -235.710233109 -235.711124809 -235.711124809 Force two-norm initial, final = 0.504335 2.46472e-12 Force max component initial, final = 0.385429 1.80549e-12 Final line search alpha, max atom move = 1 1.80549e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.749 | 15.749 | 15.749 | 0.0 | 88.04 Neigh | 0.67657 | 0.67657 | 0.67657 | 0.0 | 3.78 Comm | 0.33989 | 0.33989 | 0.33989 | 0.0 | 1.90 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0026777 | 0.0026777 | 0.0026777 | 0.0 | 0.01 Other | | 1.121 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1354457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354457 -235.76253 -235.76253 -52.234467 147.45537 -99.524011 -204.63476 -235.76253 0 1354500 -235.7637 -235.7637 -5.5243692 -5.9104797 -10.485292 -0.17733538 -235.7637 0 1354600 -235.76376 -235.76376 5.6458514 8.1031939 -1.7913207 10.625681 -235.76376 0 1354700 -235.76376 -235.76376 0.10738098 -0.00059977348 -0.11973977 0.44248248 -235.76376 0 1354800 -235.76376 -235.76376 0.36411826 0.19357103 0.36359179 0.53519196 -235.76376 0 1354900 -235.76376 -235.76376 -0.0038928668 -0.0024314458 -0.0072396082 -0.0020075463 -235.76376 0 1355000 -235.76376 -235.76376 0.002448033 0.004599915 0.0012902603 0.0014539237 -235.76376 0 1355100 -235.76376 -235.76376 1.0704929e-06 9.2179251e-07 6.4138714e-06 -4.1241852e-06 -235.76376 0 1355200 -235.76376 -235.76376 4.0500984e-09 -4.9406647e-08 1.5795545e-08 4.5761397e-08 -235.76376 0 1355269 -235.76376 -235.76376 -1.0071769e-08 -1.4641277e-08 -6.0829852e-09 -9.491044e-09 -235.76376 0 Loop time of 16.6595 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 = -235.762531848 -235.763761551 -235.763761551 Force two-norm initial, final = 0.600354 4.41454e-11 Force max component initial, final = 0.445745 3.18804e-11 Final line search alpha, max atom move = 1 3.18804e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.491 | 14.491 | 14.491 | 0.0 | 86.98 Neigh | 0.91909 | 0.91909 | 0.91909 | 0.0 | 5.52 Comm | 0.35907 | 0.35907 | 0.35907 | 0.0 | 2.16 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 0.02 Other | | 0.8877 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 134 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 : 1355269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355269 -235.81803 -235.81803 -55.268933 169.02888 -118.23626 -216.59942 -235.81803 0 1355300 -235.81931 -235.81931 8.691187 0.80140477 10.57167 14.700486 -235.81931 0 1355400 -235.81942 -235.81942 -1.131953 -6.1451224 4.5164957 -1.7672322 -235.81942 0 1355500 -235.81942 -235.81942 -0.12002373 -0.47237983 -0.24763049 0.35993914 -235.81942 0 1355600 -235.81942 -235.81942 -0.067921708 -0.0094686934 0.16382339 -0.35811982 -235.81942 0 1355700 -235.81942 -235.81942 -0.017592673 -0.012535818 -0.018357958 -0.021884242 -235.81942 0 1355800 -235.81942 -235.81942 -0.092528024 -0.16935864 -0.050155561 -0.05806987 -235.81942 0 1355900 -235.81942 -235.81942 -0.026827071 0.0075504278 -0.024930302 -0.063101341 -235.81942 0 1356000 -235.81942 -235.81942 -0.01864274 -0.0076594393 -0.010154082 -0.0381147 -235.81942 0 1356100 -235.81942 -235.81942 -0.012417699 -0.021959538 -0.027751694 0.012458134 -235.81942 0 1356200 -235.81942 -235.81942 -0.00020995276 -0.0025804751 0.0018921157 5.8501135e-05 -235.81942 0 1356300 -235.81942 -235.81942 -9.5266368e-06 1.2345359e-05 -3.0778429e-05 -1.0146841e-05 -235.81942 0 1356400 -235.81942 -235.81942 -5.329196e-07 -2.1785374e-08 -2.8027684e-07 -1.2966966e-06 -235.81942 0 1356500 -235.81942 -235.81942 -2.1787485e-09 -4.9720172e-10 -3.1528413e-09 -2.8862026e-09 -235.81942 0 1356531 -235.81942 -235.81942 1.6357931e-09 -2.0482515e-09 -9.5821905e-10 7.9138497e-09 -235.81942 0 Loop time of 24.9336 on 1 procs for 1262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.818026324 -235.819422552 -235.819422552 Force two-norm initial, final = 0.661246 1.84917e-11 Force max component initial, final = 0.471741 1.72376e-11 Final line search alpha, max atom move = 1 1.72376e-11 Iterations, force evaluations = 1262 2523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.332 | 22.332 | 22.332 | 0.0 | 89.57 Neigh | 0.62254 | 0.62254 | 0.62254 | 0.0 | 2.50 Comm | 0.53537 | 0.53537 | 0.53537 | 0.0 | 2.15 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.00 Modify | 0.0037432 | 0.0037432 | 0.0037432 | 0.0 | 0.02 Other | | 1.439 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356531 -235.87053 -235.87053 -51.002496 181.56934 -132.74078 -201.83604 -235.87053 0 1356600 -235.87177 -235.87177 1.0944665 -1.0543369 9.2576582 -4.9199218 -235.87177 0 1356700 -235.8718 -235.8718 -0.38109871 0.27773582 0.41495489 -1.8359868 -235.8718 0 1356800 -235.8718 -235.8718 0.054952162 0.21704382 -0.14468783 0.092500491 -235.8718 0 1356900 -235.8718 -235.8718 0.021290353 0.032085067 -0.27405897 0.30584496 -235.8718 0 1357000 -235.8718 -235.8718 -0.031147638 -0.069159477 -0.043172675 0.018889238 -235.8718 0 1357100 -235.8718 -235.8718 0.046211975 0.048336925 -0.015684988 0.10598399 -235.8718 0 1357200 -235.8718 -235.8718 -0.0064628672 0.0010973063 -0.0034520168 -0.017033891 -235.8718 0 1357300 -235.8718 -235.8718 -0.0017206304 -0.00045457315 -0.0030242406 -0.0016830775 -235.8718 0 1357400 -235.8718 -235.8718 -1.3162498e-07 -8.3169721e-08 -5.9812919e-08 -2.5189229e-07 -235.8718 0 1357419 -235.8718 -235.8718 1.7395393e-08 1.5737238e-08 2.7154391e-08 9.2945502e-09 -235.8718 0 Loop time of 17.5282 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.870530333 -235.871798679 -235.871798679 Force two-norm initial, final = 0.666696 1.06182e-10 Force max component initial, final = 0.439523 5.91373e-11 Final line search alpha, max atom move = 1 5.91373e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.717 | 15.717 | 15.717 | 0.0 | 89.67 Neigh | 0.45717 | 0.45717 | 0.45717 | 0.0 | 2.61 Comm | 0.38414 | 0.38414 | 0.38414 | 0.0 | 2.19 Output | 0.016702 | 0.016702 | 0.016702 | 0.0 | 0.10 Modify | 0.0026002 | 0.0026002 | 0.0026002 | 0.0 | 0.01 Other | | 0.9502 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357419 -235.91248 -235.91248 -40.915053 181.93579 -143.43389 -161.24706 -235.91248 0 1357500 -235.91331 -235.91331 -12.891392 -3.2719654 -11.96974 -23.432472 -235.91331 0 1357600 -235.91334 -235.91334 -0.19215449 -1.8394432 1.3482199 -0.085240173 -235.91334 0 1357700 -235.91334 -235.91334 0.02162861 0.21334042 -0.058556452 -0.089898143 -235.91334 0 1357800 -235.91334 -235.91334 0.31316886 0.34846245 0.21754639 0.37349775 -235.91334 0 1357900 -235.91334 -235.91334 0.048802603 0.037351341 0.10042462 0.0086318461 -235.91334 0 1358000 -235.91334 -235.91334 0.040578504 0.036553343 0.014816455 0.070365715 -235.91334 0 1358100 -235.91334 -235.91334 -0.02202072 -0.023893641 -0.010389207 -0.031779312 -235.91334 0 1358171 -235.91334 -235.91334 0.0080955805 0.0076250297 0.006337489 0.010324223 -235.91334 0 Loop time of 15.4087 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.912475752 -235.913341103 -235.913341103 Force two-norm initial, final = 0.620526 4.18793e-05 Force max component initial, final = 0.396136 2.2481e-05 Final line search alpha, max atom move = 1 2.2481e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 87.46 Neigh | 0.72056 | 0.72056 | 0.72056 | 0.0 | 4.68 Comm | 0.36358 | 0.36358 | 0.36358 | 0.0 | 2.36 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.018513 | 0.018513 | 0.018513 | 0.0 | 0.12 Other | | 0.8293 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 107 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 : 1358171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358171 -235.93572 -235.93572 -20.938222 170.8906 -146.76021 -86.945052 -235.93572 0 1358200 -235.93605 -235.93605 -2.4461816 -5.4011414 -0.51085698 -1.4265465 -235.93605 0 1358300 -235.93607 -235.93607 0.29738237 0.3327998 1.1142737 -0.55492637 -235.93607 0 1358400 -235.93607 -235.93607 0.13123071 -0.0081313844 0.1110193 0.29080421 -235.93607 0 1358500 -235.93607 -235.93607 0.080151637 0.11294365 -0.033455298 0.16096656 -235.93607 0 1358600 -235.93607 -235.93607 -0.010853526 0.010714179 -0.057078677 0.01380392 -235.93607 0 1358700 -235.93607 -235.93607 -0.00023735684 -0.029674175 -0.02584021 0.054802315 -235.93607 0 1358788 -235.93607 -235.93607 0.011922137 0.0091601449 0.0066365767 0.019969689 -235.93607 0 Loop time of 12.2465 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.935724576 -235.936069956 -235.936069956 Force two-norm initial, final = 0.527942 5.03375e-05 Force max component initial, final = 0.372044 4.34779e-05 Final line search alpha, max atom move = 1 4.34779e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 89.57 Neigh | 0.2865 | 0.2865 | 0.2865 | 0.0 | 2.34 Comm | 0.25164 | 0.25164 | 0.25164 | 0.0 | 2.05 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.02 Other | | 0.7375 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1358788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358788 -235.93282 -235.93282 3.1917417 143.11719 -144.01344 10.47147 -235.93282 0 1358800 -235.93292 -235.93292 0.54551359 1.701823 0.81792828 -0.88321051 -235.93292 0 1358900 -235.93293 -235.93293 -0.025318821 -0.07006565 -0.067919812 0.062028999 -235.93293 0 1359000 -235.93293 -235.93293 0.068034138 0.1788774 -0.088740452 0.11396546 -235.93293 0 1359100 -235.93293 -235.93293 -0.10587828 -0.26783956 -0.0091633029 -0.040631978 -235.93293 0 1359200 -235.93293 -235.93293 0.051258844 0.10539688 0.0050421511 0.043337501 -235.93293 0 1359300 -235.93293 -235.93293 -8.5580729e-05 -0.0006607164 -0.00061704068 0.0010210149 -235.93293 0 1359341 -235.93293 -235.93293 0.0011002931 0.0011857441 0.00025233358 0.0018628018 -235.93293 0 Loop time of 11.1088 on 1 procs for 553 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 = -235.932816445 -235.932928411 -235.932928411 Force two-norm initial, final = 0.44295 4.93781e-06 Force max component initial, final = 0.313513 4.05526e-06 Final line search alpha, max atom move = 1 4.05526e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.129 | 10.129 | 10.129 | 0.0 | 91.18 Neigh | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.92 Comm | 0.21164 | 0.21164 | 0.21164 | 0.0 | 1.91 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.6635 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359341 -235.899 -235.899 34.179471 105.0142 -133.13002 130.65423 -235.899 0 1359400 -235.89954 -235.89954 0.84991503 -0.26773401 1.7825721 1.034907 -235.89954 0 1359500 -235.89956 -235.89956 0.041807891 -0.038314026 0.017806943 0.14593076 -235.89956 0 1359600 -235.89956 -235.89956 -0.041849974 0.118806 -0.08240413 -0.16195179 -235.89956 0 1359700 -235.89956 -235.89956 -0.18759429 -0.092896335 -0.12104673 -0.34883982 -235.89956 0 1359800 -235.89956 -235.89956 0.031406904 0.077324477 -0.034518552 0.051414787 -235.89956 0 1359900 -235.89956 -235.89956 0.025234816 0.035785561 0.026450857 0.01346803 -235.89956 0 1360000 -235.89956 -235.89956 0.015627725 0.028956656 0.027741293 -0.0098147729 -235.89956 0 1360100 -235.89956 -235.89956 0.008819106 0.0037682796 0.015382552 0.0073064865 -235.89956 0 1360200 -235.89956 -235.89956 -0.0057747184 -0.0098756768 0.0016933543 -0.0091418328 -235.89956 0 1360300 -235.89956 -235.89956 -0.0042833605 0.0031584432 -0.015091078 -0.00091744637 -235.89956 0 1360400 -235.89956 -235.89956 7.3672289e-05 0.0013240135 -0.00076506145 -0.00033793517 -235.89956 0 1360454 -235.89956 -235.89956 -1.4146547e-05 -2.4259935e-05 -3.5075537e-05 1.6895831e-05 -235.89956 0 Loop time of 22.0522 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.899000054 -235.899563081 -235.899563081 Force two-norm initial, final = 0.471582 3.84925e-07 Force max component initial, final = 0.289822 9.37558e-08 Final line search alpha, max atom move = 1 9.37558e-08 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.919 | 19.919 | 19.919 | 0.0 | 90.32 Neigh | 0.39736 | 0.39736 | 0.39736 | 0.0 | 1.80 Comm | 0.47693 | 0.47693 | 0.47693 | 0.0 | 2.16 Output | 0.016937 | 0.016937 | 0.016937 | 0.0 | 0.08 Modify | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.09 Other | | 1.223 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1360454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360454 -235.83386 -235.83386 65.749717 57.197833 -116.54446 256.59578 -235.83386 0 1360500 -235.83564 -235.83564 -2.7656662 -2.2180632 -3.2325306 -2.8464047 -235.83564 0 1360600 -235.83572 -235.83572 -1.8618259 -1.3973766 1.3892976 -5.5773988 -235.83572 0 1360700 -235.83572 -235.83572 0.23873716 -1.8998049 1.8933802 0.72263615 -235.83572 0 1360800 -235.83572 -235.83572 0.24235657 -0.013337964 0.37153648 0.36887118 -235.83572 0 1360900 -235.83572 -235.83572 0.0050045146 0.02915587 -0.026640913 0.012498588 -235.83572 0 1361000 -235.83572 -235.83572 -0.018681744 0.059437244 -0.05553353 -0.059948945 -235.83572 0 1361100 -235.83572 -235.83572 0.044094706 -0.044806054 0.039249653 0.13784052 -235.83572 0 1361200 -235.83572 -235.83572 0.0001176586 -0.00013378085 0.00018012997 0.00030662668 -235.83572 0 1361239 -235.83572 -235.83572 -4.3436506e-05 -1.73617e-05 -7.1670919e-05 -4.1276899e-05 -235.83572 0 Loop time of 15.85 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.833863617 -235.835722122 -235.835722122 Force two-norm initial, final = 0.641054 3.51923e-07 Force max component initial, final = 0.558652 1.56091e-07 Final line search alpha, max atom move = 1 1.56091e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.171 | 14.171 | 14.171 | 0.0 | 89.40 Neigh | 0.54429 | 0.54429 | 0.54429 | 0.0 | 3.43 Comm | 0.2984 | 0.2984 | 0.2984 | 0.0 | 1.88 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.12 Other | | 0.8174 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1361239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361239 -235.74158 -235.74158 94.68714 7.5242643 -96.741392 373.27855 -235.74158 0 1361300 -235.7452 -235.7452 -28.019005 -15.327843 -46.708918 -22.020254 -235.7452 0 1361400 -235.7453 -235.7453 -0.82661095 -0.071296165 1.0400441 -3.4485807 -235.7453 0 1361500 -235.7453 -235.7453 -0.45704445 -0.38302283 -0.61158335 -0.37652717 -235.7453 0 1361600 -235.74531 -235.74531 -0.037320202 -0.077942123 -0.3594375 0.32541902 -235.74531 0 1361700 -235.74531 -235.74531 -0.095350265 -0.025262127 -0.08679992 -0.17398875 -235.74531 0 1361800 -235.74531 -235.74531 0.15356007 0.12481808 0.058776083 0.27708606 -235.74531 0 1361900 -235.74531 -235.74531 0.15816387 0.10632853 0.089345244 0.27881784 -235.74531 0 1362000 -235.74531 -235.74531 0.029698149 0.093615234 0.062975497 -0.067496285 -235.74531 0 1362100 -235.74531 -235.74531 -0.0066030442 -0.018805639 -0.028459589 0.027456095 -235.74531 0 1362200 -235.74531 -235.74531 0.010738577 0.017424366 0.060161841 -0.045370477 -235.74531 0 1362300 -235.74531 -235.74531 -0.027951928 0.10820631 0.00061144942 -0.19267354 -235.74531 0 1362400 -235.74531 -235.74531 -0.00014628665 -0.0074471204 0.0040164381 0.0029918224 -235.74531 0 1362500 -235.74531 -235.74531 5.4075489e-05 0.00013889155 3.8462319e-05 -1.5127402e-05 -235.74531 0 1362511 -235.74531 -235.74531 -3.8549995e-06 2.7141111e-05 -5.9707736e-05 2.1001626e-05 -235.74531 0 Loop time of 25.4097 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.741580043 -235.745305317 -235.745305317 Force two-norm initial, final = 0.862785 1.53231e-07 Force max component initial, final = 0.812819 1.30059e-07 Final line search alpha, max atom move = 1 1.30059e-07 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.338 | 22.338 | 22.338 | 0.0 | 87.91 Neigh | 0.83167 | 0.83167 | 0.83167 | 0.0 | 3.27 Comm | 0.68903 | 0.68903 | 0.68903 | 0.0 | 2.71 Output | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.00 Modify | 0.019882 | 0.019882 | 0.019882 | 0.0 | 0.08 Other | | 1.53 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362511 -235.62969 -235.62969 115.91059 -40.450069 -76.601189 464.78304 -235.62969 0 1362600 -235.63523 -235.63523 -3.4889023 -7.4961097 -4.4450612 1.474464 -235.63523 0 1362700 -235.63526 -235.63526 -1.0395015 -1.5688771 -0.97722468 -0.5724028 -235.63526 0 1362800 -235.63526 -235.63526 -0.66540697 -0.49725919 -1.4039482 -0.095013518 -235.63526 0 1362900 -235.63526 -235.63526 -0.0084202847 0.0062418759 -0.043943286 0.012440556 -235.63526 0 1363000 -235.63526 -235.63526 -0.0057705178 -0.0041441076 -0.00080945168 -0.012357994 -235.63526 0 1363100 -235.63526 -235.63526 0.0011466611 6.1208287e-05 0.0020914272 0.0012873478 -235.63526 0 1363200 -235.63526 -235.63526 -0.00017378008 2.2020802e-05 -0.00052582517 -1.7535859e-05 -235.63526 0 1363300 -235.63526 -235.63526 4.0018294e-08 -4.1468291e-08 1.49568e-07 1.1955172e-08 -235.63526 0 1363361 -235.63526 -235.63526 -3.1728583e-10 3.309644e-08 -2.4966995e-09 -3.1551598e-08 -235.63526 0 Loop time of 17.05 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.629693382 -235.635263442 -235.635263442 Force two-norm initial, final = 1.05826 1.01397e-10 Force max component initial, final = 1.01231 7.21165e-11 Final line search alpha, max atom move = 1 7.21165e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.078 | 15.078 | 15.078 | 0.0 | 88.43 Neigh | 0.64341 | 0.64341 | 0.64341 | 0.0 | 3.77 Comm | 0.3082 | 0.3082 | 0.3082 | 0.0 | 1.81 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.11 Other | | 1.001 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1363361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363361 -235.50695 -235.50695 129.94478 -78.828539 -57.375609 526.03849 -235.50695 0 1363400 -235.51344 -235.51344 0.27437435 -5.7800414 4.9927056 1.6104589 -235.51344 0 1363500 -235.51381 -235.51381 2.6077166 2.0786032 0.9783919 4.7661545 -235.51381 0 1363600 -235.51383 -235.51383 -0.22384463 -0.1481871 -0.20773828 -0.31560853 -235.51383 0 1363700 -235.51383 -235.51383 -0.29221335 -0.3861955 -0.55654424 0.066099697 -235.51383 0 1363800 -235.51383 -235.51383 -0.012865962 0.082955054 0.045590393 -0.16714333 -235.51383 0 1363900 -235.51383 -235.51383 -0.04153002 0.064160938 -0.074234048 -0.11451695 -235.51383 0 1364000 -235.51383 -235.51383 -0.0052286972 -0.11353675 0.02971234 0.068138315 -235.51383 0 1364100 -235.51383 -235.51383 -0.00060914329 0.0087849311 0.0072891716 -0.017901533 -235.51383 0 1364170 -235.51383 -235.51383 -0.0003089169 -0.00098538727 1.7601536e-05 4.1035033e-05 -235.51383 0 Loop time of 16.9016 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.506954275 -235.51383412 -235.51383412 Force two-norm initial, final = 1.19707 2.2575e-06 Force max component initial, final = 1.14606 2.14799e-06 Final line search alpha, max atom move = 1 2.14799e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.402 | 14.402 | 14.402 | 0.0 | 85.21 Neigh | 1.0475 | 1.0475 | 1.0475 | 0.0 | 6.20 Comm | 0.52026 | 0.52026 | 0.52026 | 0.0 | 3.08 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0025177 | 0.0025177 | 0.0025177 | 0.0 | 0.01 Other | | 0.9286 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364170 -235.38157 -235.38157 135.31764 -105.4437 -41.223152 552.61978 -235.38157 0 1364200 -235.38818 -235.38818 44.172975 21.391009 78.707756 32.420159 -235.38818 0 1364300 -235.38893 -235.38893 3.9459623 13.063714 -3.0620157 1.8361885 -235.38893 0 1364400 -235.38895 -235.38895 -0.11890418 -0.29026826 -0.31816556 0.25172129 -235.38895 0 1364500 -235.38895 -235.38895 -0.67210426 -0.69940304 -0.34353059 -0.97337916 -235.38895 0 1364600 -235.38895 -235.38895 0.47497696 0.83338643 0.062267502 0.52927696 -235.38895 0 1364700 -235.38895 -235.38895 0.02883373 0.028572412 0.021482647 0.036446131 -235.38895 0 1364754 -235.38895 -235.38895 0.0012353727 0.0052196359 -0.0070477628 0.0055342448 -235.38895 0 Loop time of 12.119 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381573095 -235.388945893 -235.388945893 Force two-norm initial, final = 1.26164 2.41247e-05 Force max component initial, final = 1.20439 1.53651e-05 Final line search alpha, max atom move = 1 1.53651e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 85.93 Neigh | 0.73961 | 0.73961 | 0.73961 | 0.0 | 6.10 Comm | 0.23647 | 0.23647 | 0.23647 | 0.0 | 1.95 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.01 Other | | 0.7267 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364754 -235.26019 -235.26019 133.70938 -120.01765 -28.087407 549.23318 -235.26019 0 1364800 -235.26698 -235.26698 -21.870418 44.475241 -24.021781 -86.064716 -235.26698 0 1364900 -235.26728 -235.26728 0.2473037 1.0439339 -0.046015729 -0.25600709 -235.26728 0 1365000 -235.26728 -235.26728 -0.10192651 -0.47546976 -0.038356078 0.20804631 -235.26728 0 1365100 -235.26728 -235.26728 0.24436247 0.47079156 0.31459314 -0.05229729 -235.26728 0 1365200 -235.26728 -235.26728 -0.099125397 -0.057983211 0.016284132 -0.25567711 -235.26728 0 1365300 -235.26728 -235.26728 0.062879358 0.080948884 -0.076289438 0.18397863 -235.26728 0 1365400 -235.26728 -235.26728 -0.058442202 -0.047947197 -0.12098631 -0.0063931016 -235.26728 0 1365500 -235.26728 -235.26728 0.041984711 0.074337601 0.004166367 0.047450165 -235.26728 0 1365600 -235.26728 -235.26728 0.0070835506 0.0034844988 0.0051754617 0.012590691 -235.26728 0 1365700 -235.26728 -235.26728 0.0058279452 0.006295094 0.0077687386 0.003420003 -235.26728 0 1365800 -235.26728 -235.26728 0.0015445322 0.0011976008 0.0010239798 0.002412016 -235.26728 0 1365900 -235.26728 -235.26728 7.4987655e-05 8.2056535e-05 7.3371024e-05 6.9535406e-05 -235.26728 0 1366000 -235.26728 -235.26728 8.1586914e-08 7.7176633e-08 1.5447014e-07 1.3113973e-08 -235.26728 0 1366100 -235.26728 -235.26728 2.7772537e-09 5.1977387e-09 1.9382352e-09 1.1957871e-09 -235.26728 0 1366175 -235.26728 -235.26728 1.279389e-09 1.9180155e-09 4.1721987e-10 1.5029316e-09 -235.26728 0 Loop time of 28.1474 on 1 procs for 1421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.260185461 -235.267280752 -235.267280752 Force two-norm initial, final = 1.25835 5.43867e-12 Force max component initial, final = 1.19746 4.18418e-12 Final line search alpha, max atom move = 1 4.18418e-12 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.216 | 25.216 | 25.216 | 0.0 | 89.58 Neigh | 0.66848 | 0.66848 | 0.66848 | 0.0 | 2.37 Comm | 0.49851 | 0.49851 | 0.49851 | 0.0 | 1.77 Output | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.00 Modify | 0.02032 | 0.02032 | 0.02032 | 0.0 | 0.07 Other | | 1.744 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1366175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366175 -235.29697 -235.29697 -31.958154 -1.5651641 36.317727 -130.62702 -235.29697 0 1366200 -235.29735 -235.29735 -2.8425624 -3.486617 -3.0243954 -2.0166748 -235.29735 0 1366300 -235.29739 -235.29739 2.7842207 4.129009 2.0824375 2.1412156 -235.29739 0 1366400 -235.29739 -235.29739 -0.23214214 -0.71270729 -0.15554131 0.17182217 -235.29739 0 1366500 -235.29739 -235.29739 0.01484195 0.16662725 0.1904789 -0.3125803 -235.29739 0 1366600 -235.29739 -235.29739 0.0054853818 0.015887087 -0.0012757471 0.0018448059 -235.29739 0 1366700 -235.29739 -235.29739 0.00023869055 0.0019710956 0.00014954771 -0.0014045717 -235.29739 0 1366800 -235.29739 -235.29739 -0.00079590368 0.00015125882 -0.00047802038 -0.0020609495 -235.29739 0 1366900 -235.29739 -235.29739 0.00010062459 0.00034230344 0.00019205261 -0.00023248228 -235.29739 0 1367000 -235.29739 -235.29739 0.00011163542 0.00046330739 0.0002032923 -0.00033169342 -235.29739 0 1367100 -235.29739 -235.29739 4.964257e-05 0.00021094272 7.3618132e-05 -0.00013563315 -235.29739 0 1367200 -235.29739 -235.29739 7.6833319e-05 0.00029305182 7.6976384e-05 -0.00013952825 -235.29739 0 1367300 -235.29739 -235.29739 2.2659872e-06 1.1296057e-07 4.6304493e-06 2.0545516e-06 -235.29739 0 1367325 -235.29739 -235.29739 -7.322461e-09 1.1698578e-07 -5.2836426e-08 -8.6116741e-08 -235.29739 0 Loop time of 22.7256 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296967055 -235.297388307 -235.297388307 Force two-norm initial, final = 0.30271 4.47014e-10 Force max component initial, final = 0.284906 2.5513e-10 Final line search alpha, max atom move = 1 2.5513e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.54 | 20.54 | 20.54 | 0.0 | 90.38 Neigh | 0.47367 | 0.47367 | 0.47367 | 0.0 | 2.08 Comm | 0.51943 | 0.51943 | 0.51943 | 0.0 | 2.29 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.019825 | 0.019825 | 0.019825 | 0.0 | 0.09 Other | | 1.172 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1367325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367325 -235.18019 -235.18019 122.98884 -126.22147 -12.091006 507.27899 -235.18019 0 1367400 -235.18604 -235.18604 -6.8711777 -23.846943 2.4763795 0.75702999 -235.18604 0 1367500 -235.18617 -235.18617 -0.030346389 4.3052522 -2.0501102 -2.3461812 -235.18617 0 1367600 -235.18617 -235.18617 -0.77234232 -1.8863007 -0.67251192 0.2417857 -235.18617 0 1367700 -235.18618 -235.18618 -0.10582944 0.15713675 -0.08996868 -0.38465638 -235.18618 0 1367800 -235.18618 -235.18618 -0.2770764 -0.1962124 -0.4405567 -0.1944601 -235.18618 0 1367900 -235.18618 -235.18618 -0.024539373 0.13739026 -0.093531356 -0.11747702 -235.18618 0 1368000 -235.18618 -235.18618 0.01101942 0.10545735 -0.050834109 -0.02156498 -235.18618 0 1368100 -235.18618 -235.18618 -0.0031200803 -0.0047753423 -0.00019151801 -0.0043933807 -235.18618 0 1368200 -235.18618 -235.18618 0.00026087055 -0.00016573166 0.00092955728 1.8786029e-05 -235.18618 0 1368300 -235.18618 -235.18618 -9.1341595e-05 -0.00017935224 1.216159e-05 -0.00010683413 -235.18618 0 1368400 -235.18618 -235.18618 -7.7337608e-05 2.7737122e-05 3.4371408e-05 -0.00029412135 -235.18618 0 1368485 -235.18618 -235.18618 -1.5886519e-10 -9.6328176e-10 -1.643357e-09 2.1300432e-09 -235.18618 0 Loop time of 23.7583 on 1 procs for 1160 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.180193467 -235.186175905 -235.186175905 Force two-norm initial, final = 1.16842 1.21393e-11 Force max component initial, final = 1.1063 4.64477e-12 Final line search alpha, max atom move = 1 4.64477e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.691 | 20.691 | 20.691 | 0.0 | 87.09 Neigh | 1.0979 | 1.0979 | 1.0979 | 0.0 | 4.62 Comm | 0.60158 | 0.60158 | 0.60158 | 0.0 | 2.53 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.0035803 | 0.0035803 | 0.0035803 | 0.0 | 0.02 Other | | 1.364 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 164 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 : 1368485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368485 -235.08122 -235.08122 111.43315 -120.89571 -5.96837 461.16352 -235.08122 0 1368500 -235.08532 -235.08532 -16.842887 -35.32973 -26.10677 10.907841 -235.08532 0 1368600 -235.08609 -235.08609 -1.4087997 -3.5136153 0.52929602 -1.2420799 -235.08609 0 1368700 -235.08612 -235.08612 -0.090020246 -0.12203441 -0.12400365 -0.024022674 -235.08612 0 1368800 -235.08612 -235.08612 -0.042322622 -0.46667499 0.19202386 0.14768326 -235.08612 0 1368900 -235.08612 -235.08612 -0.00096602973 -0.002156841 -0.00051770105 -0.00022354714 -235.08612 0 1369000 -235.08612 -235.08612 -0.0013159042 -0.0013292452 -0.0018964669 -0.00072200046 -235.08612 0 1369100 -235.08612 -235.08612 -8.1749585e-07 -8.893271e-07 -9.9313452e-07 -5.7002594e-07 -235.08612 0 1369200 -235.08612 -235.08612 3.7495928e-09 5.120862e-08 1.0304742e-07 -1.4300726e-07 -235.08612 0 1369300 -235.08612 -235.08612 1.530442e-08 1.1943431e-08 1.0479954e-08 2.3489876e-08 -235.08612 0 1369374 -235.08612 -235.08612 -8.2582536e-10 -1.5326993e-09 -1.9919571e-10 -7.4558103e-10 -235.08612 0 Loop time of 17.8863 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.081222123 -235.086120971 -235.086120971 Force two-norm initial, final = 1.06522 4.95926e-12 Force max component initial, final = 1.00609 3.3455e-12 Final line search alpha, max atom move = 1 3.3455e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.912 | 15.912 | 15.912 | 0.0 | 88.96 Neigh | 0.68343 | 0.68343 | 0.68343 | 0.0 | 3.82 Comm | 0.45405 | 0.45405 | 0.45405 | 0.0 | 2.54 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0027363 | 0.0027363 | 0.0027363 | 0.0 | 0.02 Other | | 0.8335 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 91 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 : 1369374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369374 -234.9962 -234.9962 96.945975 -110.17346 -1.8419684 402.85335 -234.9962 0 1369400 -234.99946 -234.99946 6.2371973 4.701475 7.314378 6.6957388 -234.99946 0 1369500 -234.99987 -234.99987 -0.29751613 0.87082337 -1.0455318 -0.71783998 -234.99987 0 1369600 -234.99987 -234.99987 -0.091514299 -0.0011282792 -0.35707181 0.083657195 -234.99987 0 1369700 -234.99987 -234.99987 -0.057601038 0.16459764 -0.45489298 0.11749223 -234.99987 0 1369800 -234.99987 -234.99987 0.0019932763 0.0072173339 0.00055769789 -0.0017952028 -234.99987 0 1369900 -234.99987 -234.99987 2.7529614e-05 -0.00010903418 1.7649716e-05 0.0001739733 -234.99987 0 1370000 -234.99987 -234.99987 2.0426468e-07 2.0030789e-06 -2.9435958e-07 -1.0959253e-06 -234.99987 0 1370100 -234.99987 -234.99987 1.1182035e-08 -2.0259586e-08 4.6840304e-08 6.965386e-09 -234.99987 0 1370183 -234.99987 -234.99987 1.0143659e-09 -1.7121787e-08 8.8233145e-09 1.134157e-08 -234.99987 0 Loop time of 16.4216 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.996195933 -234.999870955 -234.999870955 Force two-norm initial, final = 0.932742 5.11209e-11 Force max component initial, final = 0.879181 3.73827e-11 Final line search alpha, max atom move = 1 3.73827e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.404 | 14.404 | 14.404 | 0.0 | 87.71 Neigh | 0.70356 | 0.70356 | 0.70356 | 0.0 | 4.28 Comm | 0.33994 | 0.33994 | 0.33994 | 0.0 | 2.07 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.018675 | 0.018675 | 0.018675 | 0.0 | 0.11 Other | | 0.9554 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370183 -234.92662 -234.92662 79.646795 -93.712619 -0.097019017 332.75002 -234.92662 0 1370200 -234.92871 -234.92871 -24.921263 -64.515941 -14.247587 3.9997393 -234.92871 0 1370300 -234.9291 -234.9291 -0.22262036 3.4926507 -4.9550962 0.7945845 -234.9291 0 1370400 -234.92911 -234.92911 1.0019553 1.7319546 0.34617018 0.9277412 -234.92911 0 1370500 -234.92911 -234.92911 0.033795743 0.043367903 0.069873939 -0.011854614 -234.92911 0 1370600 -234.92911 -234.92911 0.13934426 0.096463413 0.25350652 0.068062846 -234.92911 0 1370700 -234.92911 -234.92911 0.004222829 0.002987093 0.0073668955 0.0023144984 -234.92911 0 1370800 -234.92911 -234.92911 0.0002035766 0.00018976552 0.00034990046 7.1063809e-05 -234.92911 0 1370834 -234.92911 -234.92911 0.00012864553 0.00019876408 0.00010534407 8.1828453e-05 -234.92911 0 Loop time of 13.2327 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.926615099 -234.929108904 -234.929108904 Force two-norm initial, final = 0.771914 6.52663e-07 Force max component initial, final = 0.726407 4.34067e-07 Final line search alpha, max atom move = 1 4.34067e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 87.76 Neigh | 0.60769 | 0.60769 | 0.60769 | 0.0 | 4.59 Comm | 0.2557 | 0.2557 | 0.2557 | 0.0 | 1.93 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.02 Other | | 0.7537 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 83 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 : 1370834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370834 -234.87339 -234.87339 60.770485 -73.670662 0.6161535 255.36596 -234.87339 0 1370900 -234.8748 -234.8748 0.48363488 4.1300958 -8.4144332 5.735242 -234.8748 0 1371000 -234.87487 -234.87487 -0.84680886 -0.96207011 -0.82598061 -0.75237585 -234.87487 0 1371100 -234.87487 -234.87487 0.1924062 -0.2239849 0.18029108 0.62091242 -234.87487 0 1371200 -234.87487 -234.87487 -0.0018358912 -0.024165678 -0.014407019 0.033065022 -234.87487 0 1371300 -234.87487 -234.87487 -0.005160896 -0.0012459485 0.0011045404 -0.01534128 -234.87487 0 1371400 -234.87487 -234.87487 0.001188683 8.9941219e-05 -0.0050505275 0.0085266354 -234.87487 0 1371500 -234.87487 -234.87487 -0.00021123565 -0.0002714813 -0.00026226764 -9.9958007e-05 -234.87487 0 1371600 -234.87487 -234.87487 2.692732e-06 2.538698e-06 2.6506222e-06 2.8888758e-06 -234.87487 0 1371688 -234.87487 -234.87487 -1.3855748e-08 -3.3339287e-09 -1.1458557e-08 -2.677476e-08 -234.87487 0 Loop time of 17.301 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.873391812 -234.874867888 -234.874867888 Force two-norm initial, final = 0.593477 6.47953e-11 Force max component initial, final = 0.557615 5.84631e-11 Final line search alpha, max atom move = 1 5.84631e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.065 | 15.065 | 15.065 | 0.0 | 87.07 Neigh | 0.83077 | 0.83077 | 0.83077 | 0.0 | 4.80 Comm | 0.43663 | 0.43663 | 0.43663 | 0.0 | 2.52 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.018627 | 0.018627 | 0.018627 | 0.0 | 0.11 Other | | 0.9499 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1371688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371688 -234.83704 -234.83704 41.249299 -51.454034 0.90238976 174.29954 -234.83704 0 1371700 -234.83759 -234.83759 -2.619689 -3.5322491 1.1167175 -5.4435352 -234.83759 0 1371800 -234.83773 -234.83773 1.1605004 1.7940885 0.96955845 0.71785438 -234.83773 0 1371900 -234.83774 -234.83774 -0.12179574 -0.21732209 0.01532799 -0.16339311 -234.83774 0 1372000 -234.83774 -234.83774 -0.20807421 -0.084300791 -0.25221585 -0.287706 -234.83774 0 1372100 -234.83774 -234.83774 0.05860706 0.068767979 0.11769258 -0.010639376 -234.83774 0 1372200 -234.83774 -234.83774 -0.046820997 -0.094071961 -0.097958497 0.051567466 -234.83774 0 1372300 -234.83774 -234.83774 -0.0037617795 -0.00021775625 -0.0080957407 -0.0029718415 -234.83774 0 1372400 -234.83774 -234.83774 0.00016778059 0.0030399644 -0.0027257732 0.00018915062 -234.83774 0 1372500 -234.83774 -234.83774 -1.7162629e-06 4.7333493e-05 5.1354021e-05 -0.0001038363 -234.83774 0 1372600 -234.83774 -234.83774 7.6793575e-09 2.5692537e-07 -2.1897869e-07 -1.4908608e-08 -234.83774 0 1372700 -234.83774 -234.83774 -2.8336874e-09 -1.2260455e-10 -6.2627088e-09 -2.1157487e-09 -234.83774 0 1372794 -234.83774 -234.83774 2.140253e-10 -3.0849375e-10 2.2957696e-09 -1.3452e-09 -234.83774 0 Loop time of 21.6705 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.83703815 -234.837736221 -234.837736221 Force two-norm initial, final = 0.405901 7.6134e-12 Force max component initial, final = 0.380674 5.01454e-12 Final line search alpha, max atom move = 1 5.01454e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.525 | 19.525 | 19.525 | 0.0 | 90.10 Neigh | 0.49179 | 0.49179 | 0.49179 | 0.0 | 2.27 Comm | 0.47326 | 0.47326 | 0.47326 | 0.0 | 2.18 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0028861 | 0.0028861 | 0.0028861 | 0.0 | 0.01 Other | | 1.177 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372794 -234.81781 -234.81781 21.846577 -27.335395 0.88370253 91.991422 -234.81781 0 1372800 -234.81795 -234.81795 7.9308488 12.01247 3.3635396 8.4165362 -234.81795 0 1372900 -234.81801 -234.81801 0.50250554 0.057985555 0.15829489 1.2912362 -234.81801 0 1373000 -234.81802 -234.81802 -0.22586904 -0.21739662 -0.17407693 -0.28613356 -234.81802 0 1373100 -234.81802 -234.81802 0.0086378963 0.012506875 0.093910508 -0.080503694 -234.81802 0 1373200 -234.81802 -234.81802 0.091909522 0.030032649 0.070941678 0.17475424 -234.81802 0 1373300 -234.81802 -234.81802 -0.014628083 0.0023300578 0.015207669 -0.061421975 -234.81802 0 1373400 -234.81802 -234.81802 0.0052784229 -0.012844472 0.012362201 0.01631754 -234.81802 0 1373500 -234.81802 -234.81802 0.027257718 0.031503837 0.030839258 0.019430059 -234.81802 0 1373544 -234.81802 -234.81802 -0.0001003635 -0.0021125801 0.002071614 -0.00026012445 -234.81802 0 Loop time of 14.7847 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.817810311 -234.818015394 -234.818015394 Force two-norm initial, final = 0.214577 7.62754e-06 Force max component initial, final = 0.200939 4.61502e-06 Final line search alpha, max atom move = 1 4.61502e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 90.51 Neigh | 0.21801 | 0.21801 | 0.21801 | 0.0 | 1.47 Comm | 0.3232 | 0.3232 | 0.3232 | 0.0 | 2.19 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.01 Other | | 0.8594 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1373544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373544 -234.81584 -234.81584 2.2225601 -3.4333464 0.50360903 9.5974175 -234.81584 0 1373600 -234.81585 -234.81585 -0.30730822 -0.23879117 -0.65030622 -0.032827263 -234.81585 0 1373700 -234.81585 -234.81585 -0.34567105 0.15129081 -0.37885355 -0.80945041 -234.81585 0 1373800 -234.81585 -234.81585 0.12302309 0.0081008494 0.043274205 0.3176942 -234.81585 0 1373900 -234.81585 -234.81585 0.088302498 -0.2947281 0.19748111 0.36215448 -234.81585 0 1374000 -234.81585 -234.81585 0.010152608 0.010081699 0.009027686 0.011348438 -234.81585 0 1374100 -234.81585 -234.81585 0.00084624718 0.0022964347 0.00011810255 0.00012420435 -234.81585 0 1374137 -234.81585 -234.81585 0.0019410719 0.0014842991 0.0013208427 0.0030180738 -234.81585 0 Loop time of 11.5248 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 = -234.815837322 -234.815851713 -234.815851713 Force two-norm initial, final = 0.0253728 7.91671e-06 Force max component initial, final = 0.0209654 6.59291e-06 Final line search alpha, max atom move = 1 6.59291e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 92.03 Neigh | 0.098843 | 0.098843 | 0.098843 | 0.0 | 0.86 Comm | 0.26257 | 0.26257 | 0.26257 | 0.0 | 2.28 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.01 Other | | 0.5555 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1374137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374137 -234.83115 -234.83115 -16.988817 20.873862 -0.68486796 -71.155445 -234.83115 0 1374200 -234.83128 -234.83128 0.37063009 8.424898 2.4444992 -9.7575069 -234.83128 0 1374300 -234.83128 -234.83128 -0.6151254 -0.87108397 -0.50056487 -0.47372736 -234.83128 0 1374400 -234.83128 -234.83128 0.56440047 0.92663433 0.38643441 0.38013266 -234.83128 0 1374500 -234.83128 -234.83128 0.22752859 1.0672665 -0.81077137 0.42609066 -234.83128 0 1374600 -234.83128 -234.83128 -0.0032587032 -0.056394794 0.037555525 0.0090631594 -234.83128 0 1374700 -234.83128 -234.83128 4.1619111e-06 0.0007172752 0.0011699447 -0.0018747341 -234.83128 0 1374800 -234.83128 -234.83128 -1.85031e-07 2.8321907e-06 -4.4942451e-06 1.1069615e-06 -234.83128 0 1374900 -234.83128 -234.83128 4.0537006e-08 -1.1291016e-07 3.4679535e-08 1.9984164e-07 -234.83128 0 1375000 -234.83128 -234.83128 4.4979368e-08 6.3361221e-09 6.2136114e-08 6.6465869e-08 -234.83128 0 1375040 -234.83128 -234.83128 9.956712e-10 9.4179332e-10 3.4446569e-10 1.7007546e-09 -234.83128 0 Loop time of 17.688 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.831153797 -234.831282513 -234.831282513 Force two-norm initial, final = 0.165904 4.98585e-12 Force max component initial, final = 0.155439 3.71532e-12 Final line search alpha, max atom move = 1 3.71532e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.995 | 15.995 | 15.995 | 0.0 | 90.43 Neigh | 0.23853 | 0.23853 | 0.23853 | 0.0 | 1.35 Comm | 0.37106 | 0.37106 | 0.37106 | 0.0 | 2.10 Output | 0.016727 | 0.016727 | 0.016727 | 0.0 | 0.09 Modify | 0.0027106 | 0.0027106 | 0.0027106 | 0.0 | 0.02 Other | | 1.064 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1375040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375040 -234.86364 -234.86364 -35.457911 44.277073 -0.77242585 -149.87838 -234.86364 0 1375100 -234.86415 -234.86415 5.0711351 6.7242034 4.036135 4.4530668 -234.86415 0 1375200 -234.86417 -234.86417 -0.54322906 -4.3315922 -3.0029269 5.7048319 -234.86417 0 1375300 -234.86417 -234.86417 -0.35435029 -0.60715607 -0.6532924 0.1973976 -234.86417 0 1375400 -234.86417 -234.86417 -0.09938826 -0.03353903 -0.14510249 -0.11952326 -234.86417 0 1375500 -234.86417 -234.86417 0.026686864 0.10301105 0.017634668 -0.040585126 -234.86417 0 1375578 -234.86417 -234.86417 0.0015872496 0.0015495421 0.00088510978 0.002327097 -234.86417 0 Loop time of 11.299 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 = -234.863636852 -234.864174882 -234.864174882 Force two-norm initial, final = 0.349065 7.79599e-06 Force max component initial, final = 0.32739 5.08334e-06 Final line search alpha, max atom move = 1 5.08334e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6246 | 9.6246 | 9.6246 | 0.0 | 85.18 Neigh | 0.81774 | 0.81774 | 0.81774 | 0.0 | 7.24 Comm | 0.31946 | 0.31946 | 0.31946 | 0.0 | 2.83 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.017633 | 0.017633 | 0.017633 | 0.0 | 0.16 Other | | 0.5192 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375578 -234.91305 -234.91305 -54.519663 64.134252 -0.98494203 -226.7083 -234.91305 0 1375600 -234.91415 -234.91415 8.8603509 1.9404638 2.7679528 21.872636 -234.91415 0 1375700 -234.91427 -234.91427 -2.9074303 -9.4118108 -0.5361919 1.2257119 -234.91427 0 1375800 -234.91427 -234.91427 0.007570675 -0.15013105 0.032344293 0.14049878 -234.91427 0 1375900 -234.91427 -234.91427 0.025135718 -0.33776616 0.070410104 0.3427632 -234.91427 0 1376000 -234.91427 -234.91427 -0.31782689 -0.20994784 -0.44874778 -0.29478504 -234.91427 0 1376100 -234.91427 -234.91427 0.011083017 0.01399994 -0.002110837 0.021359949 -234.91427 0 1376200 -234.91427 -234.91427 -0.0079842475 -0.052535768 0.067890243 -0.039307217 -234.91427 0 1376300 -234.91427 -234.91427 -0.0085040007 -0.009813717 -0.0083184395 -0.0073798457 -234.91427 0 1376393 -234.91427 -234.91427 0.00062933455 -0.001234385 -0.0041225801 0.0072449687 -234.91427 0 Loop time of 16.3587 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 = -234.913046123 -234.914271026 -234.914271026 Force two-norm initial, final = 0.526059 1.84629e-05 Force max component initial, final = 0.495155 1.58243e-05 Final line search alpha, max atom move = 1 1.58243e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.699 | 14.699 | 14.699 | 0.0 | 89.86 Neigh | 0.54123 | 0.54123 | 0.54123 | 0.0 | 3.31 Comm | 0.23475 | 0.23475 | 0.23475 | 0.0 | 1.44 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.018564 | 0.018564 | 0.018564 | 0.0 | 0.11 Other | | 0.8645 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1376393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376393 -234.97894 -234.97894 -71.22327 83.051002 -0.44134529 -296.27947 -234.97894 0 1376400 -234.98038 -234.98038 18.879341 24.929719 9.5078858 22.200417 -234.98038 0 1376500 -234.98106 -234.98106 -0.1396738 -3.3069396 2.5054796 0.38243858 -234.98106 0 1376600 -234.98107 -234.98107 0.30679387 0.30109529 0.53102546 0.088260843 -234.98107 0 1376700 -234.98107 -234.98107 0.28175468 0.12081053 0.8946461 -0.1701926 -234.98107 0 1376800 -234.98107 -234.98107 0.4554396 0.14762005 0.43926268 0.77943606 -234.98107 0 1376900 -234.98107 -234.98107 0.0027053559 0.0024388511 0.0040248068 0.0016524098 -234.98107 0 1376931 -234.98107 -234.98107 -0.0072780737 0.0092722983 -0.02250797 -0.008598549 -234.98107 0 Loop time of 11.0563 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 = -234.978937738 -234.981070169 -234.981070169 Force two-norm initial, final = 0.687115 5.72771e-05 Force max component initial, final = 0.646987 4.91417e-05 Final line search alpha, max atom move = 1 4.91417e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4574 | 9.4574 | 9.4574 | 0.0 | 85.54 Neigh | 0.67687 | 0.67687 | 0.67687 | 0.0 | 6.12 Comm | 0.23088 | 0.23088 | 0.23088 | 0.0 | 2.09 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.01 Other | | 0.6896 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1376931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376931 -235.06045 -235.06045 -86.942387 98.914765 1.3083332 -361.05026 -235.06045 0 1377000 -235.06362 -235.06362 5.2287545 7.1645644 8.6105265 -0.088827481 -235.06362 0 1377100 -235.06366 -235.06366 -0.4678337 0.034022851 -0.39405074 -1.0434732 -235.06366 0 1377200 -235.06366 -235.06366 0.067852522 -0.087997424 0.001516777 0.29003821 -235.06366 0 1377300 -235.06366 -235.06366 0.022719416 0.022024437 0.028486029 0.017647782 -235.06366 0 1377400 -235.06366 -235.06366 0.0005114844 0.0012248824 -0.00079825803 0.0011078288 -235.06366 0 1377500 -235.06366 -235.06366 0.00030286597 -0.00060623646 -0.00026926434 0.0017840987 -235.06366 0 1377600 -235.06366 -235.06366 1.6591602e-05 -5.0793004e-06 3.8616352e-05 1.6237756e-05 -235.06366 0 1377639 -235.06366 -235.06366 6.6203268e-07 -2.8068177e-06 1.488445e-05 -1.0091534e-05 -235.06366 0 Loop time of 14.1016 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.060451593 -235.063659352 -235.063659352 Force two-norm initial, final = 0.835912 4.0019e-08 Force max component initial, final = 0.788239 3.24883e-08 Final line search alpha, max atom move = 1 3.24883e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.473 | 12.473 | 12.473 | 0.0 | 88.45 Neigh | 0.46149 | 0.46149 | 0.46149 | 0.0 | 3.27 Comm | 0.27626 | 0.27626 | 0.27626 | 0.0 | 1.96 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.01 Other | | 0.8884 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377639 -235.15618 -235.15618 -100.47036 109.42396 4.0314942 -414.86652 -235.15618 0 1377700 -235.1604 -235.1604 10.23387 6.1612847 1.4422454 23.098081 -235.1604 0 1377800 -235.16052 -235.16052 2.6711027 6.4378049 0.20207534 1.3734277 -235.16052 0 1377900 -235.16052 -235.16052 0.2218611 0.46456401 -0.26126814 0.46228743 -235.16052 0 1378000 -235.16052 -235.16052 -0.19558924 -0.10186 -1.0416158 0.55670812 -235.16052 0 1378100 -235.16052 -235.16052 0.054068948 0.059689419 0.053972275 0.048545148 -235.16052 0 1378175 -235.16052 -235.16052 -0.012420803 -0.0020005667 -0.026292755 -0.0089690865 -235.16052 0 Loop time of 11.1686 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 = -235.156181594 -235.160521892 -235.160521892 Force two-norm initial, final = 0.958313 6.2508e-05 Force max component initial, final = 0.905468 5.73707e-05 Final line search alpha, max atom move = 1 5.73707e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6172 | 9.6172 | 9.6172 | 0.0 | 86.11 Neigh | 0.77446 | 0.77446 | 0.77446 | 0.0 | 6.93 Comm | 0.1994 | 0.1994 | 0.1994 | 0.0 | 1.79 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.5758 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378175 -235.26391 -235.26391 -110.19862 114.72437 9.0136431 -454.33386 -235.26391 0 1378200 -235.26877 -235.26877 -40.379067 -61.922992 -39.96396 -19.25025 -235.26877 0 1378300 -235.26926 -235.26926 -5.3507641 -10.48374 -6.2780885 0.70953659 -235.26926 0 1378400 -235.26928 -235.26928 0.14111799 -0.42650714 0.70492639 0.14493473 -235.26928 0 1378500 -235.26928 -235.26928 0.70089634 0.99559202 1.2442564 -0.13715939 -235.26928 0 1378600 -235.26929 -235.26929 -0.17523713 -0.10353279 -0.22080877 -0.20136985 -235.26929 0 1378700 -235.26929 -235.26929 -0.15893519 -0.11862335 -0.24074465 -0.11743757 -235.26929 0 1378800 -235.26929 -235.26929 -0.083900001 -0.035553337 -0.13020061 -0.085946057 -235.26929 0 1378900 -235.26929 -235.26929 -0.019889241 0.084437362 -0.12863768 -0.015467403 -235.26929 0 1379000 -235.26929 -235.26929 -0.00021556281 -0.00060539282 0.00027463279 -0.00031592841 -235.26929 0 1379100 -235.26929 -235.26929 -2.8838398e-05 -2.0951617e-06 7.4420599e-05 -0.00015884063 -235.26929 0 1379200 -235.26929 -235.26929 -8.3988501e-07 -1.5147144e-06 2.1303064e-07 -1.2179713e-06 -235.26929 0 1379288 -235.26929 -235.26929 -3.4588102e-08 -1.385096e-08 -5.7892739e-08 -3.2020608e-08 -235.26929 0 Loop time of 22.6463 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263910842 -235.269286074 -235.269286074 Force two-norm initial, final = 1.0472 1.61514e-10 Force max component initial, final = 0.99128 1.26277e-10 Final line search alpha, max atom move = 1 1.26277e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.036 | 20.036 | 20.036 | 0.0 | 88.47 Neigh | 0.99962 | 0.99962 | 0.99962 | 0.0 | 4.41 Comm | 0.45632 | 0.45632 | 0.45632 | 0.0 | 2.01 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Modify | 0.0032933 | 0.0032933 | 0.0032933 | 0.0 | 0.01 Other | | 1.15 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 136 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 : 1379288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379288 -235.38023 -235.38023 -116.98675 112.59233 16.857602 -480.41017 -235.38023 0 1379300 -235.38516 -235.38516 -19.110374 -20.570744 -37.11218 0.35180189 -235.38516 0 1379400 -235.38632 -235.38632 0.58147176 2.4612 -2.1692149 1.4524301 -235.38632 0 1379500 -235.38635 -235.38635 1.197337 1.5695612 1.1639971 0.8584527 -235.38635 0 1379600 -235.38635 -235.38635 0.25557727 0.028202127 0.49515968 0.24337001 -235.38635 0 1379700 -235.38635 -235.38635 0.16263371 0.21553969 0.22942947 0.042931974 -235.38635 0 1379800 -235.38635 -235.38635 -0.085809312 -0.21445146 -0.053426895 0.010450422 -235.38635 0 1379900 -235.38635 -235.38635 -0.015458999 -0.058024276 -0.010736684 0.022383963 -235.38635 0 1380000 -235.38635 -235.38635 -0.064594016 -0.10915046 -0.025768535 -0.058863057 -235.38635 0 1380100 -235.38635 -235.38635 -0.00081566771 0.0013868068 -0.00061348521 -0.0032203247 -235.38635 0 1380157 -235.38635 -235.38635 0.0015049145 0.00049453896 0.003738756 0.00028144839 -235.38635 0 Loop time of 17.6711 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 = -235.380231393 -235.386350871 -235.386350871 Force two-norm initial, final = 1.10337 9.30871e-06 Force max component initial, final = 1.0478 8.15201e-06 Final line search alpha, max atom move = 1 8.15201e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 87.70 Neigh | 0.82684 | 0.82684 | 0.82684 | 0.0 | 4.68 Comm | 0.35168 | 0.35168 | 0.35168 | 0.0 | 1.99 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.018626 | 0.018626 | 0.018626 | 0.0 | 0.11 Other | | 0.9765 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380157 -235.50029 -235.50029 -117.99364 102.05258 27.105408 -483.13892 -235.50029 0 1380200 -235.50631 -235.50631 -6.833605 -25.45122 11.404818 -6.4544123 -235.50631 0 1380300 -235.50656 -235.50656 13.362101 19.347613 3.755182 16.983508 -235.50656 0 1380400 -235.50665 -235.50665 2.1206559 3.7682564 2.5406576 0.053053722 -235.50665 0 1380500 -235.50666 -235.50666 -0.44259038 0.3264919 -1.7306264 0.07636341 -235.50666 0 1380600 -235.50666 -235.50666 0.083345852 0.2070106 -0.036872592 0.079899543 -235.50666 0 1380700 -235.50666 -235.50666 0.022832763 -0.17298355 -0.2215324 0.46301424 -235.50666 0 1380800 -235.50666 -235.50666 -0.1645769 -0.18383915 -0.11983123 -0.19006032 -235.50666 0 1380900 -235.50666 -235.50666 0.0078951869 0.022449176 0.036852763 -0.035616378 -235.50666 0 1381000 -235.50666 -235.50666 -0.00015197656 -0.018662527 0.046288239 -0.028081642 -235.50666 0 1381100 -235.50666 -235.50666 -6.7081991e-05 -5.5421304e-05 0.00020177863 -0.0003476033 -235.50666 0 1381200 -235.50666 -235.50666 -5.3011907e-08 -1.23823e-06 2.2519615e-06 -1.1727673e-06 -235.50666 0 1381300 -235.50666 -235.50666 -1.1369428e-07 -1.8049587e-07 -6.7906558e-08 -9.2680421e-08 -235.50666 0 1381374 -235.50666 -235.50666 1.7253011e-09 2.4319268e-09 1.5643573e-09 1.1796191e-09 -235.50666 0 Loop time of 25.0369 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.500292288 -235.506657581 -235.506657581 Force two-norm initial, final = 1.10576 7.99547e-12 Force max component initial, final = 1.05336 5.29917e-12 Final line search alpha, max atom move = 1 5.29917e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.78 | 21.78 | 21.78 | 0.0 | 86.99 Neigh | 1.3524 | 1.3524 | 1.3524 | 0.0 | 5.40 Comm | 0.60687 | 0.60687 | 0.60687 | 0.0 | 2.42 Output | 0.016899 | 0.016899 | 0.016899 | 0.0 | 0.07 Modify | 0.0034847 | 0.0034847 | 0.0034847 | 0.0 | 0.01 Other | | 1.277 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381374 -235.61765 -235.61765 -114.16874 79.862202 40.239566 -462.60799 -235.61765 0 1381400 -235.62292 -235.62292 -10.923018 -9.06361 -24.923922 1.2184765 -235.62292 0 1381500 -235.62359 -235.62359 0.9037649 5.9451086 3.9098811 -7.1436949 -235.62359 0 1381600 -235.6236 -235.6236 1.4082821 2.1387226 0.011435397 2.0746885 -235.6236 0 1381700 -235.62361 -235.62361 1.9972235 1.8942641 5.6955928 -1.5981866 -235.62361 0 1381800 -235.62361 -235.62361 0.028145011 0.33041844 0.0072741513 -0.25325756 -235.62361 0 1381900 -235.62361 -235.62361 -0.06694841 -0.19684259 -0.053670733 0.049668092 -235.62361 0 1382000 -235.62361 -235.62361 0.011721215 -0.0028968433 -0.01130248 0.049362967 -235.62361 0 1382100 -235.62361 -235.62361 0.00080704309 0.0026297995 -0.00021380048 5.1302432e-06 -235.62361 0 1382200 -235.62361 -235.62361 9.862221e-05 9.0185837e-05 9.6438881e-05 0.00010924191 -235.62361 0 1382300 -235.62361 -235.62361 -5.0607719e-08 -7.3442039e-09 -7.5755145e-08 -6.872381e-08 -235.62361 0 1382397 -235.62361 -235.62361 -7.867401e-09 -6.6288369e-09 -1.1417478e-08 -5.555888e-09 -235.62361 0 Loop time of 20.9081 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.617648515 -235.623608326 -235.623608326 Force two-norm initial, final = 1.05393 3.45341e-11 Force max component initial, final = 1.00824 2.48764e-11 Final line search alpha, max atom move = 1 2.48764e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.416 | 18.416 | 18.416 | 0.0 | 88.08 Neigh | 0.93262 | 0.93262 | 0.93262 | 0.0 | 4.46 Comm | 0.41561 | 0.41561 | 0.41561 | 0.0 | 1.99 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.17 Other | | 1.108 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382397 -235.72446 -235.72446 -102.65601 47.942974 56.343529 -412.25453 -235.72446 0 1382400 -235.72575 -235.72575 -69.627721 -368.06101 -315.7307 474.90855 -235.72575 0 1382500 -235.72911 -235.72911 0.60695997 -0.39422294 -21.357537 23.57264 -235.72911 0 1382600 -235.72929 -235.72929 -3.8864069 -6.4101114 5.3897055 -10.638815 -235.72929 0 1382700 -235.7293 -235.7293 -0.19103665 0.16237595 0.25470281 -0.99018873 -235.7293 0 1382800 -235.7293 -235.7293 2.2511258 2.9946175 1.5501474 2.2086124 -235.7293 0 1382900 -235.7293 -235.7293 -0.18029097 -0.066665102 -0.20432532 -0.26988247 -235.7293 0 1383000 -235.7293 -235.7293 0.21005471 0.19922412 0.15905195 0.27188807 -235.7293 0 1383100 -235.7293 -235.7293 0.025936401 0.024525669 0.0011606234 0.052122911 -235.7293 0 1383200 -235.7293 -235.7293 0.0015372806 0.0032838017 -0.030987986 0.032316026 -235.7293 0 1383300 -235.7293 -235.7293 0.01366709 0.013168398 0.034840838 -0.0070079646 -235.7293 0 1383400 -235.7293 -235.7293 -0.041456468 -0.013713933 -0.048256241 -0.062399232 -235.7293 0 1383500 -235.7293 -235.7293 -0.0093200251 -0.011236321 -0.0070901185 -0.0096336356 -235.7293 0 1383573 -235.7293 -235.7293 -2.6234176e-05 -4.7419935e-05 -4.4179162e-05 1.2896568e-05 -235.7293 0 Loop time of 24.6092 on 1 procs for 1176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.724461792 -235.72929989 -235.72929989 Force two-norm initial, final = 0.9373 2.40612e-07 Force max component initial, final = 0.898198 1.0327e-07 Final line search alpha, max atom move = 1 1.0327e-07 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.786 | 20.786 | 20.786 | 0.0 | 84.46 Neigh | 1.7365 | 1.7365 | 1.7365 | 0.0 | 7.06 Comm | 0.66225 | 0.66225 | 0.66225 | 0.0 | 2.69 Output | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.00 Modify | 0.0030582 | 0.0030582 | 0.0030582 | 0.0 | 0.01 Other | | 1.421 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 258 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383573 -235.8123 -235.8123 -83.645456 6.4045314 75.782066 -333.12297 -235.8123 0 1383600 -235.81518 -235.81518 -6.5236962 -12.982205 -7.6687828 1.079899 -235.81518 0 1383700 -235.81551 -235.81551 1.0791025 1.4782355 0.57702038 1.1820515 -235.81551 0 1383800 -235.81552 -235.81552 -0.09822068 -0.40976058 0.48630757 -0.37120903 -235.81552 0 1383900 -235.81552 -235.81552 -0.086177438 -0.24914979 0.071106026 -0.080488551 -235.81552 0 1384000 -235.81552 -235.81552 0.00021882958 -0.027707321 0.12338668 -0.095022866 -235.81552 0 1384100 -235.81552 -235.81552 0.00065395915 0.010187352 -0.0038740964 -0.0043513781 -235.81552 0 1384200 -235.81552 -235.81552 -0.0029349463 -0.0056326492 0.0002217052 -0.0033938948 -235.81552 0 1384300 -235.81552 -235.81552 9.0297616e-05 4.3340304e-05 7.1411785e-05 0.00015614076 -235.81552 0 1384400 -235.81552 -235.81552 -3.0375389e-09 -7.7125901e-09 -6.8025051e-10 -7.197762e-10 -235.81552 0 1384455 -235.81552 -235.81552 3.7305806e-09 5.1114278e-09 3.4857096e-09 2.5946045e-09 -235.81552 0 Loop time of 18.1188 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 = -235.812300847 -235.815519753 -235.815519753 Force two-norm initial, final = 0.764568 1.53839e-11 Force max component initial, final = 0.725583 1.113e-11 Final line search alpha, max atom move = 1 1.113e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.82 | 15.82 | 15.82 | 0.0 | 87.31 Neigh | 0.9849 | 0.9849 | 0.9849 | 0.0 | 5.44 Comm | 0.35896 | 0.35896 | 0.35896 | 0.0 | 1.98 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 0.01 Other | | 0.9517 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6910 ave 6910 max 6910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 140 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 : 1384455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384455 -235.87372 -235.87372 -58.695127 -41.003339 95.060062 -230.14211 -235.87372 0 1384500 -235.87512 -235.87512 -45.606423 -48.841666 -31.373391 -56.604212 -235.87512 0 1384600 -235.87527 -235.87527 2.316094 4.9652862 4.3448383 -2.3618424 -235.87527 0 1384700 -235.87529 -235.87529 -0.43724439 -0.59186091 1.2515375 -1.9714098 -235.87529 0 1384800 -235.87529 -235.87529 0.68791109 1.071932 0.058040298 0.93376099 -235.87529 0 1384900 -235.87529 -235.87529 -0.0013634655 -0.28014302 -0.22610519 0.50215781 -235.87529 0 1385000 -235.87529 -235.87529 -0.16271012 -0.24630373 -0.037724391 -0.20410223 -235.87529 0 1385100 -235.87529 -235.87529 -0.018658964 -0.0032148768 -0.060537837 0.0077758208 -235.87529 0 1385200 -235.87529 -235.87529 -2.7740279e-05 -0.007618999 0.0080873263 -0.00055154812 -235.87529 0 1385300 -235.87529 -235.87529 9.2314823e-06 1.1976155e-05 7.8476885e-06 7.8706037e-06 -235.87529 0 1385400 -235.87529 -235.87529 -3.7082825e-10 7.4533871e-09 -7.9125538e-09 -6.5331801e-10 -235.87529 0 1385500 -235.87529 -235.87529 -8.0094439e-11 -6.1986099e-09 -8.1237296e-09 1.4082056e-08 -235.87529 0 1385511 -235.87529 -235.87529 -2.9509938e-09 -3.8715402e-09 -2.9458382e-09 -2.0356028e-09 -235.87529 0 Loop time of 21.8012 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.873718911 -235.875291845 -235.875291845 Force two-norm initial, final = 0.563043 1.37642e-11 Force max component initial, final = 0.501165 8.42975e-12 Final line search alpha, max atom move = 1 8.42975e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.877 | 18.877 | 18.877 | 0.0 | 86.59 Neigh | 1.2451 | 1.2451 | 1.2451 | 0.0 | 5.71 Comm | 0.53196 | 0.53196 | 0.53196 | 0.0 | 2.44 Output | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.00 Modify | 0.0031548 | 0.0031548 | 0.0031548 | 0.0 | 0.01 Other | | 1.143 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385511 -235.90424 -235.90424 -29.477343 -88.758131 112.6246 -112.2985 -235.90424 0 1385600 -235.90467 -235.90467 -1.9419748 1.0060404 -2.6226784 -4.2092863 -235.90467 0 1385700 -235.90468 -235.90468 0.15201117 0.41988579 0.48414711 -0.4479994 -235.90468 0 1385800 -235.90468 -235.90468 0.22145735 0.14440644 0.52314164 -0.0031760205 -235.90468 0 1385900 -235.90468 -235.90468 0.16495335 -0.32523549 0.30971082 0.51038472 -235.90468 0 1386000 -235.90468 -235.90468 0.0028963729 -0.039293324 0.085571623 -0.037589181 -235.90468 0 1386100 -235.90468 -235.90468 -0.066066467 -0.046848679 -0.085638376 -0.065712347 -235.90468 0 1386200 -235.90468 -235.90468 -0.0062591771 0.054545356 -0.021567539 -0.051755348 -235.90468 0 1386300 -235.90468 -235.90468 -0.0087012342 -0.033579287 -0.023919546 0.03139513 -235.90468 0 1386385 -235.90468 -235.90468 -0.00010824659 -0.00011240949 0.0010577939 -0.0012701242 -235.90468 0 Loop time of 17.4076 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.904244171 -235.904676528 -235.904676528 Force two-norm initial, final = 0.401434 3.75669e-06 Force max component initial, final = 0.245218 2.7656e-06 Final line search alpha, max atom move = 1 2.7656e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.571 | 15.571 | 15.571 | 0.0 | 89.45 Neigh | 0.49826 | 0.49826 | 0.49826 | 0.0 | 2.86 Comm | 0.43614 | 0.43614 | 0.43614 | 0.0 | 2.51 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.01 Other | | 0.8997 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386385 -235.9038 -235.9038 0.29664715 -131.19851 126.80234 5.2861116 -235.9038 0 1386400 -235.90389 -235.90389 -4.5222691 -2.3440285 -0.69739029 -10.525389 -235.90389 0 1386500 -235.90389 -235.90389 -1.0727618 -2.6798453 -0.56541551 0.026975457 -235.90389 0 1386600 -235.9039 -235.9039 0.15934982 -0.0082386916 0.45002788 0.036260288 -235.9039 0 1386700 -235.9039 -235.9039 -0.052450539 0.094337044 -0.2116655 -0.040023161 -235.9039 0 1386800 -235.9039 -235.9039 -0.63119952 -0.80599286 -0.44319471 -0.64441098 -235.9039 0 1386900 -235.9039 -235.9039 0.026901516 0.0669552 0.040411772 -0.026662424 -235.9039 0 1387000 -235.9039 -235.9039 0.015098141 0.014478787 0.040031266 -0.0092156315 -235.9039 0 1387100 -235.9039 -235.9039 6.8398562e-05 0.0003208416 0.00083544827 -0.00095109418 -235.9039 0 1387156 -235.9039 -235.9039 -3.3827512e-05 -1.9985642e-06 -5.9604246e-05 -3.9879725e-05 -235.9039 0 Loop time of 15.2068 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.903802037 -235.903896412 -235.903896412 Force two-norm initial, final = 0.397783 1.13521e-06 Force max component initial, final = 0.285638 2.96906e-07 Final line search alpha, max atom move = 1 2.96906e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.884 | 13.884 | 13.884 | 0.0 | 91.30 Neigh | 0.2126 | 0.2126 | 0.2126 | 0.0 | 1.40 Comm | 0.17701 | 0.17701 | 0.17701 | 0.0 | 1.16 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.0020921 | 0.0020921 | 0.0020921 | 0.0 | 0.01 Other | | 0.9304 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1387156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387156 -235.87677 -235.87677 25.989234 -163.14797 134.41574 106.69993 -235.87677 0 1387200 -235.87718 -235.87718 6.813833 8.6752483 -2.7687062 14.534957 -235.87718 0 1387300 -235.8772 -235.8772 0.081775307 -0.11776113 -0.017860355 0.3809474 -235.8772 0 1387400 -235.8772 -235.8772 -0.59133313 -1.0823564 -0.81323808 0.12159513 -235.8772 0 1387500 -235.8772 -235.8772 -0.24551705 -0.51425451 -0.40235645 0.18005982 -235.8772 0 1387600 -235.8772 -235.8772 0.013576489 -0.062540819 -0.034586189 0.13785648 -235.8772 0 1387700 -235.8772 -235.8772 0.0076930387 -0.039924781 -0.043919242 0.10692314 -235.8772 0 1387800 -235.8772 -235.8772 0.038012336 0.039223738 0.034284454 0.040528816 -235.8772 0 1387900 -235.8772 -235.8772 0.006302233 0.0073134972 0.0093538245 0.0022393774 -235.8772 0 1388000 -235.8772 -235.8772 -0.00014264466 -0.00066008727 -0.00032565983 0.00055781313 -235.8772 0 1388100 -235.8772 -235.8772 -0.00016238841 -0.00031443787 -0.00017598962 3.2622614e-06 -235.8772 0 1388131 -235.8772 -235.8772 -2.6833471e-05 0.00011935248 0.00012268826 -0.00032254115 -235.8772 0 Loop time of 19.2525 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.876765771 -235.877198324 -235.877198324 Force two-norm initial, final = 0.518888 1.31889e-06 Force max component initial, final = 0.355197 7.02179e-07 Final line search alpha, max atom move = 1 7.02179e-07 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.442 | 17.442 | 17.442 | 0.0 | 90.60 Neigh | 0.28704 | 0.28704 | 0.28704 | 0.0 | 1.49 Comm | 0.40977 | 0.40977 | 0.40977 | 0.0 | 2.13 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0027759 | 0.0027759 | 0.0027759 | 0.0 | 0.01 Other | | 1.11 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388131 -235.83055 -235.83055 45.933576 -180.23849 134.52189 183.51733 -235.83055 0 1388200 -235.83157 -235.83157 -1.1689206 -0.48081828 -2.832923 -0.1930204 -235.83157 0 1388300 -235.83159 -235.83159 0.18966052 -0.00012207738 0.78195577 -0.21285213 -235.83159 0 1388400 -235.83159 -235.83159 0.030338181 0.21317003 -0.030920516 -0.091234968 -235.83159 0 1388500 -235.83159 -235.83159 -0.004992017 -0.0043079136 -0.021665507 0.01099737 -235.83159 0 1388600 -235.83159 -235.83159 0.00081816544 -0.0016606243 0.020265547 -0.016150426 -235.83159 0 1388700 -235.83159 -235.83159 0.0025486773 0.0052049321 -0.0049019735 0.0073430732 -235.83159 0 1388800 -235.83159 -235.83159 0.00060422736 -0.0011560723 0.0011136898 0.0018550646 -235.83159 0 1388900 -235.83159 -235.83159 -0.0012352276 -0.0013158368 -0.0010523661 -0.0013374799 -235.83159 0 1389000 -235.83159 -235.83159 -0.00019165731 9.1023566e-06 -7.4073158e-05 -0.00051000114 -235.83159 0 1389100 -235.83159 -235.83159 -5.4582824e-05 -8.6389096e-05 -5.8458912e-06 -7.1513485e-05 -235.83159 0 1389142 -235.83159 -235.83159 -4.8497949e-05 -4.5447935e-05 -1.2451344e-05 -8.759457e-05 -235.83159 0 Loop time of 20.0514 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.830553031 -235.831591506 -235.831591506 Force two-norm initial, final = 0.639622 4.00063e-07 Force max component initial, final = 0.39957 1.90702e-07 Final line search alpha, max atom move = 1 1.90702e-07 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.204 | 18.204 | 18.204 | 0.0 | 90.79 Neigh | 0.4667 | 0.4667 | 0.4667 | 0.0 | 2.33 Comm | 0.41862 | 0.41862 | 0.41862 | 0.0 | 2.09 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.0028505 | 0.0028505 | 0.0028505 | 0.0 | 0.01 Other | | 0.9583 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1389142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389142 -235.77355 -235.77355 58.646244 -183.21279 127.62943 231.52209 -235.77355 0 1389200 -235.77501 -235.77501 -11.101536 -7.7721668 -23.048053 -2.4843884 -235.77501 0 1389300 -235.77508 -235.77508 0.2881102 0.80301228 0.51815052 -0.45683221 -235.77508 0 1389400 -235.77508 -235.77508 0.0045315882 0.29590051 -0.8546301 0.57232435 -235.77508 0 1389500 -235.77508 -235.77508 0.0040537412 0.0034185096 0.013562163 -0.0048194486 -235.77508 0 1389600 -235.77508 -235.77508 0.051198324 0.069243689 0.034091415 0.050259868 -235.77508 0 1389700 -235.77508 -235.77508 -0.011736852 -0.014024276 -0.0085159472 -0.012670332 -235.77508 0 1389800 -235.77508 -235.77508 0.0011971927 0.0034320545 -0.0016808162 0.00184034 -235.77508 0 1389900 -235.77508 -235.77508 0.00010562784 -0.0012761783 -0.00092308817 0.00251615 -235.77508 0 1390000 -235.77508 -235.77508 2.4016014e-09 7.997993e-08 -1.0780226e-07 3.5027136e-08 -235.77508 0 1390052 -235.77508 -235.77508 1.2529704e-08 4.1887923e-08 -1.9685513e-08 1.5386702e-08 -235.77508 0 Loop time of 18.0719 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.773551184 -235.775080872 -235.775080872 Force two-norm initial, final = 0.710921 1.38574e-10 Force max component initial, final = 0.504148 9.12558e-11 Final line search alpha, max atom move = 1 9.12558e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.173 | 16.173 | 16.173 | 0.0 | 89.49 Neigh | 0.44412 | 0.44412 | 0.44412 | 0.0 | 2.46 Comm | 0.30619 | 0.30619 | 0.30619 | 0.0 | 1.69 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 0.01 Other | | 1.145 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1390052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390052 -235.71354 -235.71354 61.719793 -174.47274 114.59116 245.04096 -235.71354 0 1390100 -235.71511 -235.71511 10.603712 4.1069294 7.937888 19.766319 -235.71511 0 1390200 -235.7152 -235.7152 -3.5995647 -6.3514934 -4.6115262 0.1643255 -235.7152 0 1390300 -235.71521 -235.71521 0.18086367 0.32306208 0.14458413 0.074944798 -235.71521 0 1390400 -235.71521 -235.71521 0.042338817 -0.10896512 0.075981117 0.16000045 -235.71521 0 1390500 -235.71521 -235.71521 0.21950225 0.10721066 0.36288159 0.1884145 -235.71521 0 1390600 -235.71521 -235.71521 0.0017813629 -0.01177007 0.033657893 -0.016543735 -235.71521 0 1390700 -235.71521 -235.71521 -0.0083885184 -0.01027411 -0.0071940578 -0.007697387 -235.71521 0 1390800 -235.71521 -235.71521 -0.0002650433 -0.00013882464 -0.00029699641 -0.00035930887 -235.71521 0 1390900 -235.71521 -235.71521 -1.2171459e-08 -1.0615914e-07 1.0724772e-07 -3.760296e-08 -235.71521 0 1391000 -235.71521 -235.71521 1.0471137e-09 3.0759826e-11 2.930961e-09 1.7962037e-10 -235.71521 0 1391100 -235.71521 -235.71521 1.738336e-10 -3.2025227e-10 5.0927473e-10 3.3247832e-10 -235.71521 0 1391109 -235.71521 -235.71521 -3.0648878e-10 -2.177951e-10 -5.2427524e-10 -1.77396e-10 -235.71521 0 Loop time of 21.3139 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.713543852 -235.715214987 -235.715214987 Force two-norm initial, final = 0.712827 1.68593e-12 Force max component initial, final = 0.533671 1.14179e-12 Final line search alpha, max atom move = 1 1.14179e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 88.52 Neigh | 0.82794 | 0.82794 | 0.82794 | 0.0 | 3.88 Comm | 0.41262 | 0.41262 | 0.41262 | 0.0 | 1.94 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.00 Modify | 0.019343 | 0.019343 | 0.019343 | 0.0 | 0.09 Other | | 1.186 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391109 -235.65684 -235.65684 59.071956 -153.92708 97.664398 233.47855 -235.65684 0 1391200 -235.65827 -235.65827 2.0481764 1.9457206 6.9568307 -2.7580221 -235.65827 0 1391300 -235.65832 -235.65832 -1.9270535 1.0465965 -2.0681692 -4.7595878 -235.65832 0 1391400 -235.65833 -235.65833 -0.16518516 -0.33127805 0.25285215 -0.41712959 -235.65833 0 1391500 -235.65833 -235.65833 0.013271248 0.059213014 -0.016482773 -0.0029164962 -235.65833 0 1391600 -235.65833 -235.65833 0.0031278328 0.0033305747 -0.0011136999 0.0071666236 -235.65833 0 1391700 -235.65833 -235.65833 -0.0055562546 -0.0080232411 -0.0025003432 -0.0061451794 -235.65833 0 1391800 -235.65833 -235.65833 0.00016966663 0.00013518803 0.0002425492 0.00013126264 -235.65833 0 1391900 -235.65833 -235.65833 1.7367331e-07 1.8806525e-07 2.4735686e-07 8.5597814e-08 -235.65833 0 1391965 -235.65833 -235.65833 2.6088643e-08 -4.8432402e-10 8.4095173e-08 -5.3449209e-09 -235.65833 0 Loop time of 17.5498 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 = -235.656838276 -235.658326145 -235.658326145 Force two-norm initial, final = 0.656782 1.85076e-10 Force max component initial, final = 0.50857 1.83181e-10 Final line search alpha, max atom move = 1 1.83181e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.169 | 15.169 | 15.169 | 0.0 | 86.44 Neigh | 1.0113 | 1.0113 | 1.0113 | 0.0 | 5.76 Comm | 0.37869 | 0.37869 | 0.37869 | 0.0 | 2.16 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0024018 | 0.0024018 | 0.0024018 | 0.0 | 0.01 Other | | 0.9878 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1391965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391965 -235.60818 -235.60818 50.698191 -127.38195 77.833695 201.64283 -235.60818 0 1392000 -235.60919 -235.60919 -1.0770309 -0.056959847 -1.986654 -1.187479 -235.60919 0 1392100 -235.60927 -235.60927 -3.925207 -1.4783995 -5.5589305 -4.7382911 -235.60927 0 1392200 -235.60927 -235.60927 0.087975582 -0.24674937 0.36161843 0.14905769 -235.60927 0 1392300 -235.60927 -235.60927 0.27831178 0.6228542 0.19064573 0.021435424 -235.60927 0 1392400 -235.60927 -235.60927 -0.0012201438 0.011401606 0.0086848479 -0.023746886 -235.60927 0 1392500 -235.60927 -235.60927 2.8734723e-06 -0.0019920655 0.0030891147 -0.0010884288 -235.60927 0 1392582 -235.60927 -235.60927 -7.197422e-05 -0.00060927915 0.00034232924 5.1027256e-05 -235.60927 0 Loop time of 12.3391 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.608175078 -235.609274371 -235.609274371 Force two-norm initial, final = 0.556697 1.72303e-06 Force max component initial, final = 0.439292 1.32777e-06 Final line search alpha, max atom move = 1 1.32777e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 89.36 Neigh | 0.39393 | 0.39393 | 0.39393 | 0.0 | 3.19 Comm | 0.29847 | 0.29847 | 0.29847 | 0.0 | 2.42 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.01 Other | | 0.618 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1392582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392582 -235.57088 -235.57088 39.297569 -95.328599 57.264301 155.95701 -235.57088 0 1392600 -235.57144 -235.57144 -5.4917673 -8.7370405 0.82880407 -8.5670654 -235.57144 0 1392700 -235.57153 -235.57153 2.3111486 1.5194066 2.4957539 2.9182854 -235.57153 0 1392800 -235.57153 -235.57153 -0.47881148 -0.61551121 -0.73681599 -0.084107253 -235.57153 0 1392900 -235.57153 -235.57153 0.0055790662 -0.53403953 0.025924372 0.52485235 -235.57153 0 1393000 -235.57153 -235.57153 0.23381356 0.13860079 0.21294091 0.34989898 -235.57153 0 1393100 -235.57153 -235.57153 0.084095148 0.12406617 -0.093946607 0.22216588 -235.57153 0 1393200 -235.57153 -235.57153 0.11816565 0.055905261 0.14420553 0.15438616 -235.57153 0 1393300 -235.57153 -235.57153 -0.0092252518 0.11933533 -0.099364201 -0.04764688 -235.57153 0 1393400 -235.57153 -235.57153 -0.00024874293 0.0014304131 0.00082933924 -0.0030059811 -235.57153 0 1393500 -235.57153 -235.57153 -2.1386902e-06 -9.7286986e-06 -2.9347905e-06 6.2474187e-06 -235.57153 0 1393600 -235.57153 -235.57153 -2.1325132e-07 -8.5368229e-07 7.2760054e-07 -5.1367223e-07 -235.57153 0 1393664 -235.57153 -235.57153 5.2522667e-09 7.8433806e-09 2.9410001e-09 4.9724195e-09 -235.57153 0 Loop time of 21.5019 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.570881174 -235.571534129 -235.571534129 Force two-norm initial, final = 0.425207 2.38743e-11 Force max component initial, final = 0.339809 1.70937e-11 Final line search alpha, max atom move = 1 1.70937e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 89.76 Neigh | 0.52651 | 0.52651 | 0.52651 | 0.0 | 2.45 Comm | 0.60574 | 0.60574 | 0.60574 | 0.0 | 2.82 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.019527 | 0.019527 | 0.019527 | 0.0 | 0.09 Other | | 1.05 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1393664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393664 -235.54706 -235.54706 24.356385 -60.847827 35.206956 98.710026 -235.54706 0 1393700 -235.54732 -235.54732 2.6519595 1.6055511 3.4407813 2.9095462 -235.54732 0 1393800 -235.54733 -235.54733 -1.0679033 -2.2045088 -1.6568203 0.65761907 -235.54733 0 1393900 -235.54733 -235.54733 -0.24916592 -0.21735872 -0.24642554 -0.28371349 -235.54733 0 1394000 -235.54733 -235.54733 -0.35794479 -0.49470647 -0.37323957 -0.20588832 -235.54733 0 1394100 -235.54733 -235.54733 -0.0062156409 0.016774995 -0.0075318684 -0.027890049 -235.54733 0 1394200 -235.54733 -235.54733 -0.00041684474 0.00062102301 -0.0024557249 0.00058416768 -235.54733 0 1394300 -235.54733 -235.54733 3.1181877e-05 4.9310578e-05 7.4887444e-06 3.6746307e-05 -235.54733 0 1394400 -235.54733 -235.54733 1.1735444e-08 -3.508297e-07 7.832108e-07 -3.9717477e-07 -235.54733 0 1394500 -235.54733 -235.54733 7.5066825e-09 5.1147379e-09 1.2806404e-08 4.5989056e-09 -235.54733 0 1394572 -235.54733 -235.54733 -9.0136097e-09 -1.1049215e-08 -8.9682204e-09 -7.0233941e-09 -235.54733 0 Loop time of 17.9718 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.547064776 -235.54733452 -235.54733452 Force two-norm initial, final = 0.269213 3.57625e-11 Force max component initial, final = 0.215098 2.40808e-11 Final line search alpha, max atom move = 1 2.40808e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.26 | 16.26 | 16.26 | 0.0 | 90.47 Neigh | 0.32921 | 0.32921 | 0.32921 | 0.0 | 1.83 Comm | 0.42277 | 0.42277 | 0.42277 | 0.0 | 2.35 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.019079 | 0.019079 | 0.019079 | 0.0 | 0.11 Other | | 0.9406 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1394572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394572 -235.53795 -235.53795 9.8818325 -22.574509 13.579512 38.640495 -235.53795 0 1394600 -235.53799 -235.53799 -1.3881519 -0.23893536 -0.631045 -3.2944753 -235.53799 0 1394700 -235.53799 -235.53799 1.1130547 1.3341092 1.1856872 0.81936779 -235.53799 0 1394800 -235.53799 -235.53799 -0.9053758 -1.7068692 -0.25081768 -0.75844054 -235.53799 0 1394900 -235.53799 -235.53799 -0.035036369 -0.28503775 -0.36834216 0.5482708 -235.53799 0 1395000 -235.53799 -235.53799 0.19571436 0.3328788 0.13085166 0.12341261 -235.53799 0 1395100 -235.53799 -235.53799 -0.0033003411 -0.018820568 0.0028549149 0.0060646301 -235.53799 0 1395113 -235.53799 -235.53799 -6.7783467e-05 0.0002301876 0.0020278451 -0.0024613831 -235.53799 0 Loop time of 10.519 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 = -235.537946273 -235.537994056 -235.537994056 Force two-norm initial, final = 0.104251 1.17101e-05 Force max component initial, final = 0.0842069 5.36387e-06 Final line search alpha, max atom move = 1 5.36387e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5771 | 9.5771 | 9.5771 | 0.0 | 91.05 Neigh | 0.083953 | 0.083953 | 0.083953 | 0.0 | 0.80 Comm | 0.22642 | 0.22642 | 0.22642 | 0.0 | 2.15 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.01 Other | | 0.6296 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395113 -235.54395 -235.54395 -6.3901318 14.012907 -8.2940436 -24.889259 -235.54395 0 1395200 -235.54397 -235.54397 0.25488229 -0.61757882 0.80081539 0.5814103 -235.54397 0 1395300 -235.54398 -235.54398 0.16103941 0.17585189 -0.52995404 0.83722037 -235.54398 0 1395400 -235.54398 -235.54398 0.10847555 -0.29343759 0.37039714 0.2484671 -235.54398 0 1395500 -235.54398 -235.54398 -0.010663937 0.10978678 -0.014672404 -0.12710619 -235.54398 0 1395600 -235.54398 -235.54398 0.0039119637 0.0048182231 0.0022057288 0.0047119391 -235.54398 0 1395700 -235.54398 -235.54398 -4.5428824e-08 -1.7692934e-07 -1.040057e-06 1.0806999e-06 -235.54398 0 1395800 -235.54398 -235.54398 -2.8178914e-07 -1.3977964e-06 -1.8956201e-07 7.4199098e-07 -235.54398 0 1395890 -235.54398 -235.54398 -3.1657376e-09 2.1157476e-09 -6.6014311e-09 -5.0115292e-09 -235.54398 0 Loop time of 15.0404 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.543951791 -235.543975801 -235.543975801 Force two-norm initial, final = 0.0666306 1.98119e-11 Force max component initial, final = 0.0542411 1.43864e-11 Final line search alpha, max atom move = 1 1.43864e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 92.34 Neigh | 0.06912 | 0.06912 | 0.06912 | 0.0 | 0.46 Comm | 0.24047 | 0.24047 | 0.24047 | 0.0 | 1.60 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.022482 | 0.022482 | 0.022482 | 0.0 | 0.15 Other | | 0.819 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395890 -235.56477 -235.56477 -21.50451 50.579573 -29.706439 -85.386664 -235.56477 0 1395900 -235.56492 -235.56492 -28.813649 -8.3723082 -66.212505 -11.856134 -235.56492 0 1396000 -235.56497 -235.56497 -2.5997056 0.38222397 -6.7962794 -1.3850614 -235.56497 0 1396100 -235.56497 -235.56497 0.61057766 0.93646604 0.79679427 0.098472683 -235.56497 0 1396200 -235.56498 -235.56498 -0.16231367 0.52589503 -0.32055682 -0.6922792 -235.56498 0 1396300 -235.56498 -235.56498 0.11634545 -0.050576336 0.14466171 0.25495096 -235.56498 0 1396400 -235.56498 -235.56498 -0.0004380502 0.0003029082 -0.00087626595 -0.00074079283 -235.56498 0 1396500 -235.56498 -235.56498 -3.6499615e-05 -0.00035923166 0.00013181801 0.0001179148 -235.56498 0 1396600 -235.56498 -235.56498 -1.4647618e-08 -2.7669445e-08 1.6736762e-09 -1.7947086e-08 -235.56498 0 1396700 -235.56498 -235.56498 9.7987884e-09 1.1462887e-08 9.1379249e-09 8.7955535e-09 -235.56498 0 1396800 -235.56498 -235.56498 2.1925029e-09 5.8217326e-08 -2.030343e-08 -3.1336388e-08 -235.56498 0 1396900 -235.56498 -235.56498 -1.9446414e-09 2.0430029e-09 -3.414277e-09 -4.4626501e-09 -235.56498 0 1396954 -235.56498 -235.56498 -2.7097084e-10 -3.0018617e-10 -4.8309746e-10 -2.9628887e-11 -235.56498 0 Loop time of 20.9607 on 1 procs for 1064 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.56477182 -235.56497523 -235.56497523 Force two-norm initial, final = 0.230134 2.35042e-12 Force max component initial, final = 0.18608 1.05277e-12 Final line search alpha, max atom move = 1 1.05277e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 90.08 Neigh | 0.42873 | 0.42873 | 0.42873 | 0.0 | 2.05 Comm | 0.3743 | 0.3743 | 0.3743 | 0.0 | 1.79 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.019285 | 0.019285 | 0.019285 | 0.0 | 0.09 Other | | 1.257 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1396954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396954 -235.59934 -235.59934 -35.410367 85.143665 -50.722589 -140.65218 -235.59934 0 1397000 -235.59985 -235.59985 -13.34178 -9.8694236 -12.356946 -17.798972 -235.59985 0 1397100 -235.59989 -235.59989 -0.28174416 -0.28462524 -0.33916821 -0.22143902 -235.59989 0 1397200 -235.59989 -235.59989 -0.16754248 -0.18475561 -0.21080749 -0.10706434 -235.59989 0 1397300 -235.59989 -235.59989 0.17744585 0.15151934 0.22487514 0.15594307 -235.59989 0 1397400 -235.59989 -235.59989 0.0027429646 0.02094653 0.020450792 -0.033168429 -235.59989 0 1397500 -235.59989 -235.59989 -4.0293721e-06 0.00012966713 -0.00011899284 -2.276241e-05 -235.59989 0 1397600 -235.59989 -235.59989 -4.759242e-08 -1.0621774e-08 6.8550741e-08 -2.0070623e-07 -235.59989 0 1397651 -235.59989 -235.59989 8.1379628e-09 -1.5547344e-09 2.3368837e-08 2.5997855e-09 -235.59989 0 Loop time of 14.1667 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 = -235.599341242 -235.599888235 -235.599888235 Force two-norm initial, final = 0.381963 2.33641e-10 Force max component initial, final = 0.306499 5.27215e-11 Final line search alpha, max atom move = 1 5.27215e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.179 | 12.179 | 12.179 | 0.0 | 85.97 Neigh | 0.66306 | 0.66306 | 0.66306 | 0.0 | 4.68 Comm | 0.39845 | 0.39845 | 0.39845 | 0.0 | 2.81 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 0.01 Other | | 0.9234 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397651 -235.64571 -235.64571 -46.865107 115.53515 -70.416847 -185.71362 -235.64571 0 1397700 -235.64663 -235.64663 2.0442259 2.964701 -4.9631794 8.1311561 -235.64663 0 1397800 -235.64668 -235.64668 -1.5124255 -0.016721831 -1.999719 -2.5208357 -235.64668 0 1397900 -235.64668 -235.64668 -0.40173315 -0.38788081 -0.28085367 -0.53646496 -235.64668 0 1398000 -235.64668 -235.64668 -0.077760475 -0.063926855 -0.047345601 -0.12200897 -235.64668 0 1398100 -235.64668 -235.64668 -0.018088978 -0.029518163 -0.026020138 0.0012713676 -235.64668 0 1398200 -235.64668 -235.64668 0.0020303384 0.0021689657 -0.00052642813 0.0044484777 -235.64668 0 1398300 -235.64668 -235.64668 -1.0815288e-05 -1.4958029e-05 -2.0244032e-05 2.7561958e-06 -235.64668 0 1398400 -235.64668 -235.64668 -3.6308174e-07 -1.9537405e-06 -2.7618533e-06 3.6263486e-06 -235.64668 0 1398414 -235.64668 -235.64668 5.9697879e-08 2.1484651e-07 -8.4186095e-08 4.8433225e-08 -235.64668 0 Loop time of 15.2504 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.645709896 -235.646683618 -235.646683618 Force two-norm initial, final = 0.509925 1.91639e-09 Force max component initial, final = 0.404654 4.67991e-10 Final line search alpha, max atom move = 1 4.67991e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.51 | 13.51 | 13.51 | 0.0 | 88.59 Neigh | 0.54327 | 0.54327 | 0.54327 | 0.0 | 3.56 Comm | 0.37699 | 0.37699 | 0.37699 | 0.0 | 2.47 Output | 0.016705 | 0.016705 | 0.016705 | 0.0 | 0.11 Modify | 0.018484 | 0.018484 | 0.018484 | 0.0 | 0.12 Other | | 0.785 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1398414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398414 -235.70085 -235.70085 -55.245658 141.8568 -89.14163 -218.45214 -235.70085 0 1398500 -235.70221 -235.70221 -2.7160183 -2.5585622 -5.6049032 0.015410428 -235.70221 0 1398600 -235.70221 -235.70221 0.046610048 -0.24830602 0.095613216 0.29252295 -235.70221 0 1398700 -235.70222 -235.70222 0.019914774 0.027863155 -0.032919561 0.064800728 -235.70222 0 1398800 -235.70222 -235.70222 0.010273101 0.013657617 0.01193756 0.0052241262 -235.70222 0 1398900 -235.70222 -235.70222 -4.454866e-05 -0.00036868106 0.00022766715 7.3679294e-06 -235.70222 0 1399000 -235.70222 -235.70222 -1.5801745e-07 5.0021777e-07 -5.9641991e-07 -3.7785021e-07 -235.70222 0 1399021 -235.70222 -235.70222 1.7389642e-06 1.6500073e-06 1.9558643e-06 1.6110209e-06 -235.70222 0 Loop time of 12.1226 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.700847445 -235.702215189 -235.702215189 Force two-norm initial, final = 0.610529 6.61222e-09 Force max component initial, final = 0.475926 4.26102e-09 Final line search alpha, max atom move = 1 4.26102e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 89.46 Neigh | 0.44803 | 0.44803 | 0.44803 | 0.0 | 3.70 Comm | 0.20019 | 0.20019 | 0.20019 | 0.0 | 1.65 Output | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.17 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.01 Other | | 0.6077 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1399021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399021 -235.76036 -235.76036 -59.588654 162.23631 -105.49146 -235.51081 -235.76036 0 1399100 -235.76192 -235.76192 -1.6280331 1.4754307 2.6909842 -9.0505142 -235.76192 0 1399200 -235.76194 -235.76194 1.1871586 1.3789814 2.5265417 -0.34404734 -235.76194 0 1399300 -235.76195 -235.76195 0.36232419 0.53741782 -1.1646113 1.714166 -235.76195 0 1399400 -235.76196 -235.76196 -0.51317523 -0.40624582 0.21822252 -1.3515024 -235.76196 0 1399500 -235.76196 -235.76196 -0.10567369 -0.24465113 -0.42577338 0.35340344 -235.76196 0 1399600 -235.76196 -235.76196 0.38163086 0.61093682 0.34501772 0.18893804 -235.76196 0 1399700 -235.76196 -235.76196 0.033467192 0.055229768 -0.12569709 0.17086889 -235.76196 0 1399800 -235.76196 -235.76196 -0.11662737 -0.1558855 -0.050821338 -0.14317527 -235.76196 0 1399820 -235.76196 -235.76196 0.0063898028 0.005846413 0.0077608407 0.0055621546 -235.76196 0 Loop time of 16.1665 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.760355386 -235.761957497 -235.761957497 Force two-norm initial, final = 0.675156 3.16888e-05 Force max component initial, final = 0.513013 1.69055e-05 Final line search alpha, max atom move = 1 1.69055e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.083 | 14.083 | 14.083 | 0.0 | 87.11 Neigh | 0.66495 | 0.66495 | 0.66495 | 0.0 | 4.11 Comm | 0.38189 | 0.38189 | 0.38189 | 0.0 | 2.36 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.13 Modify | 0.0023034 | 0.0023034 | 0.0023034 | 0.0 | 0.01 Other | | 1.013 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1399820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399820 -235.81837 -235.81837 -55.978864 175.18484 -118.48801 -224.63342 -235.81837 0 1399900 -235.81988 -235.81988 0.64440892 0.84662868 0.4217002 0.66489788 -235.81988 0 1400000 -235.8199 -235.8199 0.21150703 -0.20379863 1.299748 -0.46142832 -235.8199 0 1400100 -235.8199 -235.8199 0.35565572 -0.1068804 -0.057465422 1.231313 -235.8199 0 1400200 -235.8199 -235.8199 0.25063189 0.22872418 -0.065380394 0.58855188 -235.8199 0 1400300 -235.8199 -235.8199 0.031152513 0.014969338 -0.0025923796 0.08108058 -235.8199 0 1400400 -235.8199 -235.8199 0.0012453933 0.00023013614 0.004264074 -0.00075803029 -235.8199 0 1400500 -235.8199 -235.8199 0.0030173842 0.0045079496 0.0025979595 0.0019462435 -235.8199 0 1400600 -235.8199 -235.8199 -0.0015512589 -0.00044628885 -0.0016227448 -0.0025847431 -235.8199 0 1400700 -235.8199 -235.8199 -1.3056199e-05 7.3338355e-05 -0.00010239223 -1.0114722e-05 -235.8199 0 1400800 -235.8199 -235.8199 -4.5767593e-06 -8.1591668e-05 -5.8814733e-06 7.3742864e-05 -235.8199 0 1400900 -235.8199 -235.8199 -2.9962769e-06 -1.0825902e-05 8.1457359e-06 -6.3086644e-06 -235.8199 0 1401000 -235.8199 -235.8199 7.4434944e-09 2.9301057e-08 -1.9850895e-08 1.2880321e-08 -235.8199 0 1401013 -235.8199 -235.8199 -4.3959593e-09 -5.5914487e-09 -2.8656927e-09 -4.7307366e-09 -235.8199 0 Loop time of 23.5249 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.818374436 -235.819904411 -235.819904411 Force two-norm initial, final = 0.682332 2.34745e-11 Force max component initial, final = 0.48924 1.21723e-11 Final line search alpha, max atom move = 1 1.21723e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.146 | 21.146 | 21.146 | 0.0 | 89.89 Neigh | 0.57929 | 0.57929 | 0.57929 | 0.0 | 2.46 Comm | 0.48328 | 0.48328 | 0.48328 | 0.0 | 2.05 Output | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.00 Modify | 0.019589 | 0.019589 | 0.019589 | 0.0 | 0.08 Other | | 1.296 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1401013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401013 -235.8676 -235.8676 -47.228749 175.38185 -127.88186 -189.18623 -235.8676 0 1401100 -235.86872 -235.86872 0.10025355 -1.5843851 1.1072712 0.7778745 -235.86872 0 1401200 -235.86874 -235.86874 -0.34979495 -0.23494766 -0.42112708 -0.39331012 -235.86874 0 1401300 -235.86874 -235.86874 -0.21680494 -0.50597606 -0.27920827 0.1347695 -235.86874 0 1401400 -235.86874 -235.86874 0.12277729 0.27776805 -0.050448773 0.14101259 -235.86874 0 1401500 -235.86874 -235.86874 0.011550717 0.003731157 -0.039527285 0.070448278 -235.86874 0 1401600 -235.86874 -235.86874 -0.045139436 -0.033213861 -0.050112034 -0.052092415 -235.86874 0 1401700 -235.86874 -235.86874 -0.004423945 -0.0044088783 -0.0053496653 -0.0035132914 -235.86874 0 1401800 -235.86874 -235.86874 -0.0011923112 -0.0013422727 -0.0017327969 -0.00050186384 -235.86874 0 1401900 -235.86874 -235.86874 -0.0003231388 -0.00013750472 -0.0001013086 -0.00073060307 -235.86874 0 1402000 -235.86874 -235.86874 -0.0003085712 -3.4396282e-05 5.8210546e-05 -0.00094952785 -235.86874 0 1402100 -235.86874 -235.86874 0.00031836037 0.00027922714 0.00028541876 0.00039043522 -235.86874 0 1402200 -235.86874 -235.86874 -7.5508658e-09 -1.162108e-07 1.1849844e-07 -2.4940241e-08 -235.86874 0 1402252 -235.86874 -235.86874 -1.2800962e-08 -3.6283771e-10 -1.3703474e-09 -3.66697e-08 -235.86874 0 Loop time of 24.4948 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.867600699 -235.86873841 -235.86873841 Force two-norm initial, final = 0.63501 8.14533e-11 Force max component initial, final = 0.411976 7.98596e-11 Final line search alpha, max atom move = 1 7.98596e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.197 | 22.197 | 22.197 | 0.0 | 90.62 Neigh | 0.59326 | 0.59326 | 0.59326 | 0.0 | 2.42 Comm | 0.41335 | 0.41335 | 0.41335 | 0.0 | 1.69 Output | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.00 Modify | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.08 Other | | 1.271 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1402252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402252 -235.8999 -235.8999 -30.644837 163.85107 -131.69158 -124.094 -235.8999 0 1402300 -235.90041 -235.90041 13.208621 15.532431 22.242548 1.8508834 -235.90041 0 1402400 -235.90044 -235.90044 -1.3392554 -2.9240124 0.38604754 -1.4798014 -235.90044 0 1402500 -235.90045 -235.90045 -0.41137475 1.3856582 -1.7939116 -0.82587088 -235.90045 0 1402600 -235.90045 -235.90045 -0.12301304 -0.43159317 -0.10244527 0.16499931 -235.90045 0 1402700 -235.90045 -235.90045 -0.013527663 0.076629614 -0.034476349 -0.082736255 -235.90045 0 1402800 -235.90045 -235.90045 -0.0041363379 -0.0011408753 0.0024089595 -0.013677098 -235.90045 0 1402900 -235.90045 -235.90045 -0.0012233042 -0.001826856 0.00062464266 -0.0024676992 -235.90045 0 1403000 -235.90045 -235.90045 3.3870496e-05 8.348539e-05 5.5922049e-05 -3.7795949e-05 -235.90045 0 1403025 -235.90045 -235.90045 4.3450329e-08 4.9657729e-08 4.1450011e-08 3.9243247e-08 -235.90045 0 Loop time of 15.521 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.899899042 -235.900449439 -235.900449439 Force two-norm initial, final = 0.535699 1.45089e-09 Force max component initial, final = 0.356758 2.07931e-10 Final line search alpha, max atom move = 0.5 1.03965e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.823 | 13.823 | 13.823 | 0.0 | 89.06 Neigh | 0.60437 | 0.60437 | 0.60437 | 0.0 | 3.89 Comm | 0.3369 | 0.3369 | 0.3369 | 0.0 | 2.17 Output | 0.016679 | 0.016679 | 0.016679 | 0.0 | 0.11 Modify | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.01 Other | | 0.7382 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403025 -235.90751 -235.90751 -7.0088965 137.6857 -128.67963 -30.032757 -235.90751 0 1403100 -235.90763 -235.90763 0.50398161 -0.49182715 0.45230012 1.5514719 -235.90763 0 1403200 -235.90763 -235.90763 0.050093698 -0.17706046 -0.11339612 0.44073768 -235.90763 0 1403300 -235.90763 -235.90763 0.24363466 -0.084107976 0.23643707 0.57857488 -235.90763 0 1403400 -235.90763 -235.90763 0.24119416 0.27743071 0.22234684 0.22380495 -235.90763 0 1403500 -235.90763 -235.90763 0.074458628 0.1687749 0.012205879 0.042395102 -235.90763 0 1403600 -235.90763 -235.90763 -0.0050109468 -0.037306524 0.013721774 0.0085519096 -235.90763 0 1403700 -235.90763 -235.90763 -0.023986022 0.14780206 -0.074253103 -0.14550702 -235.90763 0 1403800 -235.90763 -235.90763 -0.0045383327 -0.0017936998 -0.003470714 -0.0083505844 -235.90763 0 1403810 -235.90763 -235.90763 0.00034743042 -0.00036947096 0.001018362 0.00039340019 -235.90763 0 Loop time of 15.2814 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.907506522 -235.907630055 -235.907630055 Force two-norm initial, final = 0.416091 2.6626e-06 Force max component initial, final = 0.299764 2.21761e-06 Final line search alpha, max atom move = 1 2.21761e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 92.40 Neigh | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.86 Comm | 0.26184 | 0.26184 | 0.26184 | 0.0 | 1.71 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.01 Other | | 0.7664 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403810 -235.88494 -235.88494 23.632599 101.18193 -117.94363 87.659502 -235.88494 0 1403900 -235.88522 -235.88522 1.3468012 0.72095897 3.1111417 0.20830286 -235.88522 0 1404000 -235.88522 -235.88522 0.27691964 -1.2037004 0.222438 1.8120213 -235.88522 0 1404100 -235.88523 -235.88523 -0.23433884 -0.10905491 -0.36917767 -0.22478394 -235.88523 0 1404200 -235.88523 -235.88523 -0.037280487 -0.071281632 0.05888822 -0.099448049 -235.88523 0 1404300 -235.88523 -235.88523 -0.00063392598 -4.8696079e-05 -0.0013139417 -0.00053914017 -235.88523 0 1404393 -235.88523 -235.88523 0.00039904423 -6.6526907e-05 0.0009017344 0.00036192521 -235.88523 0 Loop time of 11.5735 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.884936542 -235.885227023 -235.885227023 Force two-norm initial, final = 0.391652 2.18902e-06 Force max component initial, final = 0.256778 1.96369e-06 Final line search alpha, max atom move = 1 1.96369e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.319 | 10.319 | 10.319 | 0.0 | 89.16 Neigh | 0.3458 | 0.3458 | 0.3458 | 0.0 | 2.99 Comm | 0.24572 | 0.24572 | 0.24572 | 0.0 | 2.12 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017766 | 0.017766 | 0.017766 | 0.0 | 0.15 Other | | 0.6453 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1404393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404393 -235.83078 -235.83078 54.538091 54.147126 -103.49565 212.9628 -235.83078 0 1404400 -235.83164 -235.83164 -7.9162354 -12.076004 -12.774324 1.1016222 -235.83164 0 1404500 -235.83206 -235.83206 3.2487949 0.64135635 4.4935671 4.6114614 -235.83206 0 1404600 -235.83207 -235.83207 -0.38770724 -0.17119922 -0.097032664 -0.89488983 -235.83207 0 1404700 -235.83207 -235.83207 -0.36729134 0.73795254 -1.4128425 -0.42698408 -235.83207 0 1404800 -235.83207 -235.83207 0.099008577 0.045817226 0.11431717 0.13689134 -235.83207 0 1404900 -235.83207 -235.83207 -0.048579197 -0.13707145 0.053428496 -0.062094638 -235.83207 0 1405000 -235.83207 -235.83207 0.0018881714 0.006549567 0.00027455957 -0.0011596123 -235.83207 0 1405100 -235.83207 -235.83207 -4.1484229e-05 0.00055641305 -0.00062150219 -5.9363554e-05 -235.83207 0 1405200 -235.83207 -235.83207 -1.7619834e-08 -1.7866625e-08 -1.3058754e-08 -2.1934121e-08 -235.83207 0 1405300 -235.83207 -235.83207 -6.5944017e-09 -4.9274406e-09 -9.6848802e-09 -5.1708842e-09 -235.83207 0 1405313 -235.83207 -235.83207 2.4724003e-09 -2.439399e-09 3.5144247e-09 6.3421751e-09 -235.83207 0 Loop time of 18.3316 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.830777109 -235.832074707 -235.832074707 Force two-norm initial, final = 0.54112 2.10572e-11 Force max component initial, final = 0.463673 1.38071e-11 Final line search alpha, max atom move = 1 1.38071e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.418 | 16.418 | 16.418 | 0.0 | 89.56 Neigh | 0.5524 | 0.5524 | 0.5524 | 0.0 | 3.01 Comm | 0.42897 | 0.42897 | 0.42897 | 0.0 | 2.34 Output | 0.016888 | 0.016888 | 0.016888 | 0.0 | 0.09 Modify | 0.0024617 | 0.0024617 | 0.0024617 | 0.0 | 0.01 Other | | 0.9132 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1405313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405313 -235.74827 -235.74827 84.265512 5.0845215 -84.796096 332.50811 -235.74827 0 1405400 -235.7512 -235.7512 -0.18779316 -0.3316432 10.864013 -11.09575 -235.7512 0 1405500 -235.75125 -235.75125 4.2278337 4.9528035 4.5584148 3.1722829 -235.75125 0 1405600 -235.75125 -235.75125 0.4920578 0.7663393 0.81835606 -0.10852195 -235.75125 0 1405700 -235.75125 -235.75125 0.019860361 0.085987366 -0.05373764 0.027331358 -235.75125 0 1405736 -235.75125 -235.75125 0.0084288458 0.02552521 -0.0028386187 0.0025999459 -235.75125 0 Loop time of 9.04994 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748270957 -235.751248074 -235.751248074 Force two-norm initial, final = 0.767797 0.000103266 Force max component initial, final = 0.724049 5.55968e-05 Final line search alpha, max atom move = 1 5.55968e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5379 | 7.5379 | 7.5379 | 0.0 | 83.29 Neigh | 0.83833 | 0.83833 | 0.83833 | 0.0 | 9.26 Comm | 0.28599 | 0.28599 | 0.28599 | 0.0 | 3.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.017481 | 0.017481 | 0.017481 | 0.0 | 0.19 Other | | 0.3701 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405736 -235.64441 -235.64441 106.99244 -42.530354 -65.657785 429.16547 -235.64441 0 1405800 -235.64906 -235.64906 8.8013556 10.078668 4.497767 11.827631 -235.64906 0 1405900 -235.64919 -235.64919 0.31404388 1.5431757 -0.43535109 -0.16569298 -235.64919 0 1406000 -235.64919 -235.64919 0.6581517 0.4950497 0.84142637 0.63797903 -235.64919 0 1406100 -235.6492 -235.6492 0.74928588 2.5414509 1.5339744 -1.8275676 -235.6492 0 1406200 -235.6492 -235.6492 -0.0010421565 0.03237754 0.0057155427 -0.041219552 -235.6492 0 1406300 -235.6492 -235.6492 -0.002711914 -0.0015787812 -0.018887719 0.012330758 -235.6492 0 1406332 -235.6492 -235.6492 -0.014791952 -0.024201653 -0.011141702 -0.0090325017 -235.6492 0 Loop time of 12.3195 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.644408311 -235.649196495 -235.649196495 Force two-norm initial, final = 0.97653 6.61491e-05 Force max component initial, final = 0.934719 5.27329e-05 Final line search alpha, max atom move = 1 5.27329e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 85.70 Neigh | 0.81696 | 0.81696 | 0.81696 | 0.0 | 6.63 Comm | 0.2375 | 0.2375 | 0.2375 | 0.0 | 1.93 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 0.7047 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 110 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 : 1406332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406332 -235.52784 -235.52784 122.44954 -80.99554 -47.76967 496.11383 -235.52784 0 1406400 -235.5338 -235.5338 4.0230459 -2.0156661 10.640125 3.4446793 -235.5338 0 1406500 -235.53401 -235.53401 1.4803749 1.9470879 1.8435568 0.65047987 -235.53401 0 1406600 -235.53401 -235.53401 -0.87536293 -2.058686 -0.89936426 0.33196148 -235.53401 0 1406700 -235.53401 -235.53401 0.15047659 0.28179451 0.17980607 -0.010170793 -235.53401 0 1406800 -235.53401 -235.53401 -0.010532106 -0.011164741 -0.014745922 -0.0056856544 -235.53401 0 1406900 -235.53401 -235.53401 7.8700887e-05 0.00020618506 0.00012291227 -9.2994665e-05 -235.53401 0 1407000 -235.53401 -235.53401 2.2636356e-07 -9.3594997e-06 -5.7785794e-06 1.581717e-05 -235.53401 0 1407100 -235.53401 -235.53401 9.9448409e-08 -3.6635535e-07 7.3285392e-07 -6.8153348e-08 -235.53401 0 1407200 -235.53401 -235.53401 1.1035477e-10 -1.4649085e-09 -1.1730769e-09 2.9690498e-09 -235.53401 0 1407204 -235.53401 -235.53401 -2.1140553e-09 -4.0524517e-09 -1.481791e-09 -8.0792339e-10 -235.53401 0 Loop time of 17.7899 on 1 procs for 872 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.527838629 -235.534014152 -235.534014152 Force two-norm initial, final = 1.12988 9.80717e-12 Force max component initial, final = 1.08083 8.83319e-12 Final line search alpha, max atom move = 1 8.83319e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.866 | 15.866 | 15.866 | 0.0 | 89.19 Neigh | 0.80963 | 0.80963 | 0.80963 | 0.0 | 4.55 Comm | 0.40263 | 0.40263 | 0.40263 | 0.0 | 2.26 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.13 Other | | 0.6885 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 117 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 : 1407204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407204 -235.40695 -235.40695 129.98477 -107.47333 -32.410938 529.83857 -235.40695 0 1407300 -235.41368 -235.41368 11.640263 19.588058 0.90099431 14.431738 -235.41368 0 1407400 -235.41377 -235.41377 -0.28386099 0.37509803 -0.38130087 -0.84538013 -235.41377 0 1407500 -235.41377 -235.41377 0.018382102 0.074035578 0.10093089 -0.11982017 -235.41377 0 1407600 -235.41377 -235.41377 -0.038326788 -0.041166646 -0.092008394 0.018194676 -235.41377 0 1407700 -235.41377 -235.41377 -0.038307477 -0.05335995 0.045019346 -0.10658183 -235.41377 0 1407800 -235.41377 -235.41377 0.076686753 0.11188037 0.046554937 0.071624953 -235.41377 0 1407900 -235.41377 -235.41377 -0.0047117004 -0.0038541517 -0.02411947 0.013838521 -235.41377 0 1408000 -235.41377 -235.41377 -0.0027035864 0.0010032659 -0.00012933856 -0.0089846867 -235.41377 0 1408003 -235.41377 -235.41377 0.00092672332 0.00037044509 0.00087353461 0.0015361902 -235.41377 0 Loop time of 16.533 on 1 procs for 799 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 = -235.40694995 -235.413773395 -235.413773395 Force two-norm initial, final = 1.21124 8.94349e-06 Force max component initial, final = 1.15467 3.34726e-06 Final line search alpha, max atom move = 1 3.34726e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.369 | 14.369 | 14.369 | 0.0 | 86.91 Neigh | 0.7925 | 0.7925 | 0.7925 | 0.0 | 4.79 Comm | 0.31489 | 0.31489 | 0.31489 | 0.0 | 1.90 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.018357 | 0.018357 | 0.018357 | 0.0 | 0.11 Other | | 1.038 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1408003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408003 -235.28874 -235.28874 129.37546 -122.49261 -20.641854 531.26083 -235.28874 0 1408100 -235.29538 -235.29538 -14.323511 -16.990129 -36.825356 10.844954 -235.29538 0 1408200 -235.29543 -235.29543 0.25539896 3.99902 -3.5001665 0.26734343 -235.29543 0 1408300 -235.29543 -235.29543 -0.068532989 -0.20702823 -0.078841674 0.080270942 -235.29543 0 1408400 -235.29543 -235.29543 0.088189903 0.091088547 0.12453713 0.048944034 -235.29543 0 1408500 -235.29543 -235.29543 0.020714238 0.051535542 0.0034517854 0.007155387 -235.29543 0 1408600 -235.29543 -235.29543 0.022670517 0.0050383449 0.029315544 0.033657663 -235.29543 0 1408700 -235.29543 -235.29543 0.0045817088 0.010865773 -0.0029395425 0.0058188956 -235.29543 0 1408800 -235.29543 -235.29543 0.0001271134 -0.0001236812 -0.0014497134 0.0019547348 -235.29543 0 1408900 -235.29543 -235.29543 2.8730195e-06 1.9973408e-06 5.4141232e-06 1.2075944e-06 -235.29543 0 1408966 -235.29543 -235.29543 -8.8001338e-09 2.1621208e-09 -2.809789e-09 -2.5752733e-08 -235.29543 0 Loop time of 19.9913 on 1 procs for 963 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 = -235.288737606 -235.295427515 -235.295427515 Force two-norm initial, final = 1.21962 5.94359e-11 Force max component initial, final = 1.15818 5.61347e-11 Final line search alpha, max atom move = 1 5.61347e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.677 | 17.677 | 17.677 | 0.0 | 88.43 Neigh | 0.78118 | 0.78118 | 0.78118 | 0.0 | 3.91 Comm | 0.40958 | 0.40958 | 0.40958 | 0.0 | 2.05 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.019132 | 0.019132 | 0.019132 | 0.0 | 0.10 Other | | 1.103 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1408966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408966 -235.3296 -235.3296 -35.578826 -1.7421443 42.254197 -147.24853 -235.3296 0 1409000 -235.33011 -235.33011 -40.910182 -45.556106 -46.506694 -30.667746 -235.33011 0 1409100 -235.33015 -235.33015 -1.3508332 0.89111408 -3.8438058 -1.0998079 -235.33015 0 1409200 -235.33015 -235.33015 0.57501951 0.12217308 1.0548699 0.5480156 -235.33015 0 1409300 -235.33015 -235.33015 0.0044371477 -0.016324357 0.0041740297 0.025461771 -235.33015 0 1409400 -235.33015 -235.33015 -0.00010370352 -0.00028883458 1.7755418e-05 -4.0031388e-05 -235.33015 0 1409500 -235.33015 -235.33015 -4.8553941e-07 1.6809247e-06 -3.4929399e-06 3.5539691e-07 -235.33015 0 1409600 -235.33015 -235.33015 -2.7183584e-08 -8.8282872e-08 6.9231707e-08 -6.2499589e-08 -235.33015 0 1409609 -235.33015 -235.33015 -5.0669533e-09 -6.8903531e-09 -4.419427e-09 -3.8910798e-09 -235.33015 0 Loop time of 13.009 on 1 procs for 643 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 = -235.329595081 -235.330146538 -235.330146538 Force two-norm initial, final = 0.342239 2.4907e-11 Force max component initial, final = 0.321129 1.50254e-11 Final line search alpha, max atom move = 1 1.50254e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 89.72 Neigh | 0.32531 | 0.32531 | 0.32531 | 0.0 | 2.50 Comm | 0.25829 | 0.25829 | 0.25829 | 0.0 | 1.99 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.01 Other | | 0.7516 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1409609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409609 -235.21599 -235.21599 119.48701 -129.27826 -4.5437594 492.28306 -235.21599 0 1409700 -235.22161 -235.22161 -9.7236841 -13.796867 0.05838169 -15.432567 -235.22161 0 1409800 -235.22166 -235.22166 -4.1985487 -1.5041246 -6.7190222 -4.3724992 -235.22166 0 1409900 -235.22166 -235.22166 0.49758558 0.47629472 0.98305814 0.033403874 -235.22166 0 1410000 -235.22166 -235.22166 -0.038149207 -0.10685765 0.51815578 -0.52574575 -235.22166 0 1410100 -235.22166 -235.22166 -0.0096983596 -0.01318593 0.024557731 -0.040466881 -235.22166 0 1410200 -235.22166 -235.22166 0.13757775 0.25157197 0.055436343 0.10572493 -235.22166 0 1410300 -235.22166 -235.22166 -0.0087796298 -0.030873692 -0.02691676 0.031451562 -235.22166 0 1410400 -235.22166 -235.22166 0.024673775 0.013898127 0.025581658 0.034541538 -235.22166 0 1410500 -235.22166 -235.22166 -0.01209834 -0.040403131 -0.0013857498 0.0054938614 -235.22166 0 1410600 -235.22166 -235.22166 -0.0006359683 -0.00062127455 0.0042378692 -0.0055244996 -235.22166 0 1410700 -235.22166 -235.22166 0.00020334959 0.00052962602 -0.00011627027 0.000196693 -235.22166 0 1410800 -235.22166 -235.22166 5.9636978e-09 2.5480395e-08 -1.9761924e-08 1.2172622e-08 -235.22166 0 1410900 -235.22166 -235.22166 -1.9260317e-09 -4.3100973e-09 -2.9938362e-10 -1.1686143e-09 -235.22166 0 1410972 -235.22166 -235.22166 -5.916909e-09 -1.625471e-09 -6.5401752e-09 -9.5850807e-09 -235.22166 0 Loop time of 28.5502 on 1 procs for 1363 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 = -235.215990973 -235.221662194 -235.221662194 Force two-norm initial, final = 1.1372 2.71231e-11 Force max component initial, final = 1.07349 2.0899e-11 Final line search alpha, max atom move = 1 2.0899e-11 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.075 | 25.075 | 25.075 | 0.0 | 87.83 Neigh | 1.2476 | 1.2476 | 1.2476 | 0.0 | 4.37 Comm | 0.65832 | 0.65832 | 0.65832 | 0.0 | 2.31 Output | 0.03322 | 0.03322 | 0.03322 | 0.0 | 0.12 Modify | 0.037305 | 0.037305 | 0.037305 | 0.0 | 0.13 Other | | 1.499 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 190 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 : 1410972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410972 -235.11875 -235.11875 109.48077 -123.17586 0.58856919 451.02959 -235.11875 0 1411000 -235.12312 -235.12312 10.077283 19.140127 3.848585 7.2431373 -235.12312 0 1411100 -235.12344 -235.12344 1.4259963 1.052543 1.9407576 1.2846884 -235.12344 0 1411200 -235.12345 -235.12345 0.64572199 2.0722545 -0.41314877 0.27806025 -235.12345 0 1411300 -235.12345 -235.12345 -0.0024648583 -0.12847937 0.10745146 0.013633333 -235.12345 0 1411400 -235.12345 -235.12345 -0.0011650061 -0.0013477926 -0.00097040174 -0.0011768238 -235.12345 0 1411500 -235.12345 -235.12345 -1.6033449e-07 2.4293288e-08 2.3111431e-07 -7.3641106e-07 -235.12345 0 1411600 -235.12345 -235.12345 1.2410007e-08 2.7313898e-08 6.1340525e-09 3.7820697e-09 -235.12345 0 1411647 -235.12345 -235.12345 -7.9841075e-10 4.5772835e-09 -6.5342014e-09 -4.383143e-10 -235.12345 0 Loop time of 14.1299 on 1 procs for 675 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 = -235.118753003 -235.123450505 -235.123450505 Force two-norm initial, final = 1.04437 1.81995e-11 Force max component initial, final = 0.98387 1.42572e-11 Final line search alpha, max atom move = 1 1.42572e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.398 | 12.398 | 12.398 | 0.0 | 87.74 Neigh | 0.6271 | 0.6271 | 0.6271 | 0.0 | 4.44 Comm | 0.31366 | 0.31366 | 0.31366 | 0.0 | 2.22 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.051873 | 0.051873 | 0.051873 | 0.0 | 0.37 Other | | 0.7389 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1411647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411647 -235.03489 -235.03489 94.696899 -112.68255 3.0963243 393.67692 -235.03489 0 1411700 -235.03832 -235.03832 -25.11469 -48.294277 -6.2469521 -20.802841 -235.03832 0 1411800 -235.03844 -235.03844 -0.39142113 -1.6003589 3.6152316 -3.1891361 -235.03844 0 1411900 -235.03844 -235.03844 -0.046866037 -0.51286045 0.071034563 0.30122777 -235.03844 0 1412000 -235.03844 -235.03844 -7.7626041e-05 0.0085158462 0.010251378 -0.019000103 -235.03844 0 1412100 -235.03844 -235.03844 0.0008365151 0.0076342728 -0.002144481 -0.0029802465 -235.03844 0 1412124 -235.03844 -235.03844 0.00057223959 0.0011265371 0.0019392558 -0.0013490741 -235.03844 0 Loop time of 10.3805 on 1 procs for 477 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 = -235.034894313 -235.038443793 -235.038443793 Force two-norm initial, final = 0.914503 6.15463e-06 Force max component initial, final = 0.859044 4.2326e-06 Final line search alpha, max atom move = 1 4.2326e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9363 | 8.9363 | 8.9363 | 0.0 | 86.09 Neigh | 0.72213 | 0.72213 | 0.72213 | 0.0 | 6.96 Comm | 0.31271 | 0.31271 | 0.31271 | 0.0 | 3.01 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.4076 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412124 -234.9661 -234.9661 77.840565 -95.874731 4.0587616 325.33766 -234.9661 0 1412200 -234.96847 -234.96847 -2.0262393 -5.4052196 -24.644495 23.970997 -234.96847 0 1412300 -234.96852 -234.96852 0.03899755 -0.10605088 -0.17976705 0.40281058 -234.96852 0 1412400 -234.96852 -234.96852 0.089342574 -0.093253714 0.27824939 0.083032041 -234.96852 0 1412500 -234.96853 -234.96853 -0.016895514 0.067573463 -0.079076927 -0.039183078 -234.96853 0 1412600 -234.96853 -234.96853 0.077796329 -0.011729895 0.098266151 0.14685273 -234.96853 0 1412700 -234.96853 -234.96853 -0.098471364 0.023001516 -0.057478439 -0.26093717 -234.96853 0 1412800 -234.96853 -234.96853 -0.035666768 0.00058227038 -0.071569517 -0.036013058 -234.96853 0 1412900 -234.96853 -234.96853 -0.0010155179 -0.0018598087 -0.0019296062 0.0007428612 -234.96853 0 1413000 -234.96853 -234.96853 0.0010142941 0.001139217 0.0011129414 0.00079072379 -234.96853 0 1413100 -234.96853 -234.96853 -3.2141345e-05 -4.8626637e-05 -2.2248085e-05 -2.5549315e-05 -234.96853 0 1413200 -234.96853 -234.96853 -3.6858302e-08 -1.6061329e-06 -1.1478633e-06 2.6434212e-06 -234.96853 0 1413300 -234.96853 -234.96853 -7.4212079e-10 -3.4807482e-10 -1.5015201e-10 -1.7281355e-09 -234.96853 0 1413375 -234.96853 -234.96853 3.4324228e-09 4.1161189e-09 2.6380547e-09 3.5430946e-09 -234.96853 0 Loop time of 25.4178 on 1 procs for 1251 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 = -234.966103775 -234.968525365 -234.968525365 Force two-norm initial, final = 0.757413 1.36503e-11 Force max component initial, final = 0.710129 8.98767e-12 Final line search alpha, max atom move = 1 8.98767e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.821 | 22.821 | 22.821 | 0.0 | 89.78 Neigh | 0.61801 | 0.61801 | 0.61801 | 0.0 | 2.43 Comm | 0.65718 | 0.65718 | 0.65718 | 0.0 | 2.59 Output | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.00 Modify | 0.019762 | 0.019762 | 0.019762 | 0.0 | 0.08 Other | | 1.301 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 83 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 : 1413375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413375 -234.91344 -234.91344 59.843062 -74.891062 3.7581748 250.66207 -234.91344 0 1413400 -234.9147 -234.9147 2.97949 -8.0448329 8.7651036 8.2181993 -234.9147 0 1413500 -234.91487 -234.91487 0.22661031 -3.3296961 0.96335785 3.0461692 -234.91487 0 1413600 -234.91488 -234.91488 -0.069932768 -0.048538025 -0.020194927 -0.14106535 -234.91488 0 1413700 -234.91488 -234.91488 -0.040655225 -0.16008056 0.08061996 -0.04250508 -234.91488 0 1413800 -234.91488 -234.91488 -0.00022848194 -0.00082671831 0.00045288591 -0.00031161341 -234.91488 0 1413900 -234.91488 -234.91488 3.5715788e-08 1.555019e-07 -2.5671972e-08 -2.2682567e-08 -234.91488 0 1414000 -234.91488 -234.91488 -2.3338216e-08 -9.4642595e-09 -3.8114468e-08 -2.243592e-08 -234.91488 0 1414072 -234.91488 -234.91488 -1.4033681e-09 -1.8968945e-09 -6.1785497e-09 3.86534e-09 -234.91488 0 Loop time of 14.3814 on 1 procs for 697 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 = -234.913444984 -234.91487982 -234.91487982 Force two-norm initial, final = 0.584196 1.76165e-11 Force max component initial, final = 0.547266 1.34915e-11 Final line search alpha, max atom move = 1 1.34915e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 89.27 Neigh | 0.4997 | 0.4997 | 0.4997 | 0.0 | 3.47 Comm | 0.31156 | 0.31156 | 0.31156 | 0.0 | 2.17 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.01 Other | | 0.729 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414072 -234.87751 -234.87751 41.304201 -51.577988 3.3554576 172.13513 -234.87751 0 1414100 -234.87813 -234.87813 -6.2085748 -17.051238 -1.863103 0.28861683 -234.87813 0 1414200 -234.87819 -234.87819 -1.5209096 -3.4445453 0.82533277 -1.9435163 -234.87819 0 1414300 -234.87819 -234.87819 0.10119915 0.024778056 0.033762168 0.24505722 -234.87819 0 1414400 -234.87819 -234.87819 0.025787388 -0.037368797 0.056724294 0.058006667 -234.87819 0 1414466 -234.87819 -234.87819 0.0066552193 0.00731878 0.0040926965 0.0085541814 -234.87819 0 Loop time of 8.23147 on 1 procs for 394 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 = -234.877513704 -234.878193726 -234.878193726 Force two-norm initial, final = 0.401307 3.46717e-05 Force max component initial, final = 0.375892 1.86794e-05 Final line search alpha, max atom move = 1 1.86794e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2313 | 7.2313 | 7.2313 | 0.0 | 87.85 Neigh | 0.38461 | 0.38461 | 0.38461 | 0.0 | 4.67 Comm | 0.19203 | 0.19203 | 0.19203 | 0.0 | 2.33 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.01 Other | | 0.4222 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1414466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414466 -234.85865 -234.85865 21.244788 -27.46409 1.3581621 89.840291 -234.85865 0 1414500 -234.85883 -234.85883 2.195005 2.5989509 2.7815094 1.2045548 -234.85883 0 1414600 -234.85884 -234.85884 0.048654941 0.82782076 -0.13309082 -0.54876512 -234.85884 0 1414700 -234.85884 -234.85884 -0.61491482 -0.44896334 -0.44266932 -0.95311181 -234.85884 0 1414800 -234.85884 -234.85884 -0.012573655 -0.17023963 0.11193594 0.02058273 -234.85884 0 1414900 -234.85884 -234.85884 8.8021632e-05 -0.00017325171 0.0011451936 -0.00070787701 -234.85884 0 1415000 -234.85884 -234.85884 2.3362006e-05 4.5863338e-06 5.0039635e-05 1.5460049e-05 -234.85884 0 1415100 -234.85884 -234.85884 8.3276165e-08 1.6154329e-07 2.1858535e-08 6.6426668e-08 -234.85884 0 1415175 -234.85884 -234.85884 2.1034246e-09 1.8709357e-09 -1.1727035e-09 5.6120417e-09 -234.85884 0 Loop time of 14.2818 on 1 procs for 709 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 = -234.858647111 -234.858843931 -234.858843931 Force two-norm initial, final = 0.210043 1.53468e-11 Force max component initial, final = 0.196211 1.22565e-11 Final line search alpha, max atom move = 1 1.22565e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.959 | 12.959 | 12.959 | 0.0 | 90.74 Neigh | 0.18926 | 0.18926 | 0.18926 | 0.0 | 1.33 Comm | 0.30794 | 0.30794 | 0.30794 | 0.0 | 2.16 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.01 Other | | 0.8228 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 1415175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415175 -234.85698 -234.85698 1.4500141 -3.3492356 -0.18729268 7.8865706 -234.85698 0 1415200 -234.857 -234.857 -1.1869468 -2.6160947 1.0433214 -1.9880672 -234.857 0 1415300 -234.857 -234.857 -0.54600868 -0.53892422 -0.54332224 -0.55577958 -234.857 0 1415400 -234.857 -234.857 0.021838516 0.022260218 -0.067357265 0.1106126 -234.857 0 1415500 -234.857 -234.857 0.017829411 0.11703947 0.032126602 -0.095677837 -234.857 0 1415600 -234.857 -234.857 -0.0040913478 -0.050559953 0.0063324622 0.031953448 -234.857 0 1415700 -234.857 -234.857 0.053889379 0.11388 0.02514154 0.0226466 -234.857 0 1415800 -234.857 -234.857 0.024192212 0.044280008 0.022446899 0.0058497293 -234.857 0 1415900 -234.857 -234.857 -0.0065835188 0.040139479 0.021938908 -0.081828944 -234.857 0 1416000 -234.857 -234.857 -0.0024090705 -0.0028314647 -0.0012477085 -0.0031480383 -234.857 0 1416100 -234.857 -234.857 -3.2408004e-05 -3.6671046e-05 -3.790384e-05 -2.2649126e-05 -234.857 0 1416182 -234.857 -234.857 -3.9470435e-07 -1.2843236e-06 2.5885766e-06 -2.488366e-06 -234.857 0 Loop time of 20.0507 on 1 procs for 1007 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.85698438 -234.856997815 -234.856997815 Force two-norm initial, final = 0.0220956 8.97331e-09 Force max component initial, final = 0.0172255 5.65386e-09 Final line search alpha, max atom move = 1 5.65386e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.535 | 18.535 | 18.535 | 0.0 | 92.44 Neigh | 0.027004 | 0.027004 | 0.027004 | 0.0 | 0.13 Comm | 0.31154 | 0.31154 | 0.31154 | 0.0 | 1.55 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.019904 | 0.019904 | 0.019904 | 0.0 | 0.10 Other | | 1.157 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1416182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416182 -234.87255 -234.87255 -16.870875 22.044139 -0.86849636 -71.788268 -234.87255 0 1416200 -234.87266 -234.87266 1.2064361 0.66777407 1.8122301 1.1393043 -234.87266 0 1416300 -234.87268 -234.87268 1.5029179 2.2872364 1.950134 0.27138329 -234.87268 0 1416400 -234.87268 -234.87268 -1.0546101 -1.9213835 -0.49847139 -0.7439753 -234.87268 0 1416500 -234.87268 -234.87268 -0.67554895 -1.0865838 -0.46122721 -0.47883583 -234.87268 0 1416600 -234.87268 -234.87268 -0.019380737 -0.20721301 0.1111808 0.03789 -234.87268 0 1416700 -234.87268 -234.87268 0.079482825 -0.058248371 0.18954836 0.10714849 -234.87268 0 1416800 -234.87268 -234.87268 0.0096505662 0.0071001125 -0.093983513 0.1158351 -234.87268 0 1416900 -234.87268 -234.87268 -0.0025809747 0.044619595 -0.042288104 -0.010074415 -234.87268 0 1417000 -234.87268 -234.87268 -0.00012791526 0.0009511938 -0.00084762127 -0.00048731829 -234.87268 0 1417100 -234.87268 -234.87268 -0.00011632964 0.00028129068 9.763793e-06 -0.00064004338 -234.87268 0 1417200 -234.87268 -234.87268 -9.0141368e-06 -6.6307562e-06 -5.4244591e-06 -1.4987195e-05 -234.87268 0 1417300 -234.87268 -234.87268 7.3994577e-08 9.9989444e-09 -1.4096854e-07 3.5295333e-07 -234.87268 0 1417400 -234.87268 -234.87268 1.0086212e-09 2.3066349e-09 4.6552416e-10 2.5370451e-10 -234.87268 0 1417500 -234.87268 -234.87268 -4.5974409e-10 -1.976584e-10 -1.2008885e-09 1.9314684e-11 -234.87268 0 1417506 -234.87268 -234.87268 -6.7705213e-10 -6.1910159e-10 -1.5890499e-10 -1.2531498e-09 -234.87268 0 Loop time of 26.4198 on 1 procs for 1324 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 = -234.872545922 -234.872677319 -234.872677319 Force two-norm initial, final = 0.16798 3.37691e-12 Force max component initial, final = 0.156797 2.73711e-12 Final line search alpha, max atom move = 1 2.73711e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.394 | 24.394 | 24.394 | 0.0 | 92.33 Neigh | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.71 Comm | 0.47536 | 0.47536 | 0.47536 | 0.0 | 1.80 Output | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.00 Modify | 0.0035977 | 0.0035977 | 0.0035977 | 0.0 | 0.01 Other | | 1.359 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1417506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417506 -234.90519 -234.90519 -35.47106 45.767798 -2.5069454 -149.67403 -234.90519 0 1417600 -234.90572 -234.90572 3.2418289 6.8444096 2.7544816 0.1265954 -234.90572 0 1417700 -234.90573 -234.90573 -0.31108795 0.37290283 0.44514725 -1.7513139 -234.90573 0 1417800 -234.90573 -234.90573 -0.72422141 -0.68941785 -1.3386277 -0.14461863 -234.90573 0 1417900 -234.90573 -234.90573 0.00062633416 -0.046599316 0.058974009 -0.01049569 -234.90573 0 1418000 -234.90573 -234.90573 0.025569993 0.064684242 0.062582671 -0.050556934 -234.90573 0 1418100 -234.90573 -234.90573 0.16749338 0.091283532 0.22305279 0.18814382 -234.90573 0 1418200 -234.90573 -234.90573 0.0015052769 0.0091689295 -0.0026444595 -0.0020086394 -234.90573 0 1418300 -234.90573 -234.90573 0.0032955448 -0.0087891545 -0.00036182202 0.019037611 -234.90573 0 1418389 -234.90573 -234.90573 -4.6143108e-05 -0.00016980819 8.0157015e-06 2.3363164e-05 -234.90573 0 Loop time of 18.4263 on 1 procs for 883 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.905193827 -234.905733605 -234.905733605 Force two-norm initial, final = 0.349587 4.27415e-07 Force max component initial, final = 0.326894 3.70805e-07 Final line search alpha, max atom move = 1 3.70805e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.962 | 15.962 | 15.962 | 0.0 | 86.63 Neigh | 0.97195 | 0.97195 | 0.97195 | 0.0 | 5.27 Comm | 0.33146 | 0.33146 | 0.33146 | 0.0 | 1.80 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0024886 | 0.0024886 | 0.0024886 | 0.0 | 0.01 Other | | 1.158 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 122 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 : 1418389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418389 -234.95464 -234.95464 -54.530157 66.067732 -3.646521 -226.01168 -234.95464 0 1418400 -234.95563 -234.95563 -12.073232 19.234989 -25.31895 -30.135736 -234.95563 0 1418500 -234.95586 -234.95586 3.23489 5.4403056 -3.2674189 7.5317832 -234.95586 0 1418600 -234.95586 -234.95586 -0.18852295 -0.27589914 -0.15260126 -0.13706845 -234.95586 0 1418700 -234.95586 -234.95586 -0.25565097 -0.15633389 -0.28343987 -0.32717915 -234.95586 0 1418800 -234.95586 -234.95586 -0.025496475 -0.058145004 -0.013665436 -0.0046789865 -234.95586 0 1418900 -234.95586 -234.95586 0.012161211 -0.022403021 0.058574086 0.00031256885 -234.95586 0 1419000 -234.95586 -234.95586 0.0082481692 0.012248072 0.0094399307 0.0030565051 -234.95586 0 1419100 -234.95586 -234.95586 -1.0027836e-05 -9.1798717e-06 -8.9000599e-06 -1.2003578e-05 -234.95586 0 1419200 -234.95586 -234.95586 1.915243e-07 1.8548976e-07 1.9617443e-07 1.929087e-07 -234.95586 0 1419300 -234.95586 -234.95586 2.7342866e-09 1.6684727e-09 3.6658866e-09 2.8685004e-09 -234.95586 0 1419400 -234.95586 -234.95586 -3.1731112e-09 3.2229e-09 -6.9581957e-09 -5.7840378e-09 -234.95586 0 1419430 -234.95586 -234.95586 1.5601734e-09 3.3617059e-09 1.5136173e-09 -1.9480304e-10 -234.95586 0 Loop time of 21.1622 on 1 procs for 1041 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 = -234.954639978 -234.955860214 -234.955860214 Force two-norm initial, final = 0.525704 8.95096e-12 Force max component initial, final = 0.493559 7.33933e-12 Final line search alpha, max atom move = 1 7.33933e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 87.86 Neigh | 0.62392 | 0.62392 | 0.62392 | 0.0 | 2.95 Comm | 0.57041 | 0.57041 | 0.57041 | 0.0 | 2.70 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.00 Modify | 0.0027621 | 0.0027621 | 0.0027621 | 0.0 | 0.01 Other | | 1.371 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1419430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419430 -235.02033 -235.02033 -71.009567 85.063888 -4.0823491 -294.01024 -235.02033 0 1419500 -235.0224 -235.0224 -12.571486 -12.186854 -6.1820175 -19.345586 -235.0224 0 1419600 -235.02244 -235.02244 0.20116278 0.26939908 0.16551659 0.16857267 -235.02244 0 1419700 -235.02244 -235.02244 0.12726856 0.26994728 0.29003409 -0.1781757 -235.02244 0 1419800 -235.02244 -235.02244 0.0019010369 0.015601885 0.018227749 -0.028126523 -235.02244 0 1419900 -235.02244 -235.02244 0.00031537982 0.016369856 -0.0076412664 -0.00778245 -235.02244 0 1420000 -235.02244 -235.02244 -0.013894364 -0.0039462709 -0.011104328 -0.026632493 -235.02244 0 1420100 -235.02244 -235.02244 0.00080724633 0.00072635782 0.00041629276 0.0012790884 -235.02244 0 1420200 -235.02244 -235.02244 6.2162638e-05 -9.1973627e-05 0.00021231125 6.6150295e-05 -235.02244 0 1420300 -235.02244 -235.02244 5.6825286e-10 -5.8671598e-10 6.9456291e-10 1.5969116e-09 -235.02244 0 1420349 -235.02244 -235.02244 1.5045543e-09 2.3476245e-09 2.1550661e-09 1.0972259e-11 -235.02244 0 Loop time of 18.9698 on 1 procs for 919 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.020333367 -235.022443614 -235.022443614 Force two-norm initial, final = 0.683428 9.25358e-12 Force max component initial, final = 0.641936 5.124e-12 Final line search alpha, max atom move = 1 5.124e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.094 | 17.094 | 17.094 | 0.0 | 90.11 Neigh | 0.56303 | 0.56303 | 0.56303 | 0.0 | 2.97 Comm | 0.39378 | 0.39378 | 0.39378 | 0.0 | 2.08 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0025291 | 0.0025291 | 0.0025291 | 0.0 | 0.01 Other | | 0.9157 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1420349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420349 -235.10128 -235.10128 -85.454281 101.79167 -3.1683559 -354.98616 -235.10128 0 1420400 -235.1043 -235.1043 -36.877137 -41.644749 -39.845634 -29.141029 -235.1043 0 1420500 -235.10442 -235.10442 -0.77574832 -0.83338387 0.142781 -1.6366421 -235.10442 0 1420600 -235.10442 -235.10442 -0.32641125 -0.088775737 -0.61911506 -0.27134295 -235.10442 0 1420700 -235.10442 -235.10442 0.39118846 0.30748182 0.51440874 0.35167481 -235.10442 0 1420800 -235.10442 -235.10442 0.085704472 0.1430433 0.058627094 0.055443023 -235.10442 0 1420900 -235.10442 -235.10442 0.00098180967 0.0015223424 -0.0026309557 0.0040540423 -235.10442 0 1421000 -235.10442 -235.10442 3.1142818e-05 -2.7328253e-05 7.0847212e-05 4.9909495e-05 -235.10442 0 1421100 -235.10442 -235.10442 -2.063139e-05 -1.6571661e-05 -2.2521391e-05 -2.2801117e-05 -235.10442 0 1421200 -235.10442 -235.10442 -1.1617697e-08 -2.5335811e-09 -6.3736724e-09 -2.5945838e-08 -235.10442 0 1421264 -235.10442 -235.10442 -1.2841236e-09 -7.4197477e-10 -2.5610812e-09 -5.4931484e-10 -235.10442 0 Loop time of 19.0445 on 1 procs for 915 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 = -235.101279848 -235.104420477 -235.104420477 Force two-norm initial, final = 0.824658 6.84948e-12 Force max component initial, final = 0.774886 5.5893e-12 Final line search alpha, max atom move = 1 5.5893e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.755 | 16.755 | 16.755 | 0.0 | 87.98 Neigh | 0.65504 | 0.65504 | 0.65504 | 0.0 | 3.44 Comm | 0.47735 | 0.47735 | 0.47735 | 0.0 | 2.51 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0026531 | 0.0026531 | 0.0026531 | 0.0 | 0.01 Other | | 1.154 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421264 -235.19584 -235.19584 -98.53384 112.47379 -1.1380819 -406.93723 -235.19584 0 1421300 -235.19982 -235.19982 -35.361526 -66.83058 -20.046946 -19.207052 -235.19982 0 1421400 -235.20005 -235.20005 0.88096285 0.88694335 1.0596875 0.69625766 -235.20005 0 1421500 -235.20005 -235.20005 0.46958378 0.02249095 0.9260752 0.46018518 -235.20005 0 1421600 -235.20005 -235.20005 -0.24929885 -0.36129656 -1.1142947 0.72769474 -235.20005 0 1421700 -235.20005 -235.20005 0.027756791 0.0032862461 0.039239801 0.040744326 -235.20005 0 1421800 -235.20005 -235.20005 -0.0064339326 -0.018539579 -0.0056936778 0.0049314586 -235.20005 0 1421900 -235.20005 -235.20005 0.016866387 0.0031945206 0.0057305041 0.041674137 -235.20005 0 1422000 -235.20005 -235.20005 -0.013538631 0.02390511 -0.042093952 -0.022427052 -235.20005 0 1422100 -235.20005 -235.20005 0.0004424346 0.0010453101 0.002563999 -0.0022820054 -235.20005 0 1422200 -235.20005 -235.20005 0.0011050285 0.0013212651 0.0014621227 0.00053169756 -235.20005 0 1422241 -235.20005 -235.20005 -0.00027233669 -0.00040541096 -0.00065328789 0.00024168876 -235.20005 0 Loop time of 20.1606 on 1 procs for 977 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 = -235.195836926 -235.200050876 -235.200050876 Force two-norm initial, final = 0.942891 3.18497e-06 Force max component initial, final = 0.888037 1.42529e-06 Final line search alpha, max atom move = 1 1.42529e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.858 | 17.858 | 17.858 | 0.0 | 88.58 Neigh | 0.66061 | 0.66061 | 0.66061 | 0.0 | 3.28 Comm | 0.48421 | 0.48421 | 0.48421 | 0.0 | 2.40 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.0027778 | 0.0027778 | 0.0027778 | 0.0 | 0.01 Other | | 1.155 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1422241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422241 -235.30152 -235.30152 -107.55065 118.02279 3.2168234 -443.89156 -235.30152 0 1422300 -235.30649 -235.30649 -18.419507 -14.839319 -15.505703 -24.913499 -235.30649 0 1422400 -235.30664 -235.30664 -5.2744381 -1.1813689 -3.0313166 -11.610629 -235.30664 0 1422500 -235.30665 -235.30665 -2.0192921 -3.1739295 -1.1138879 -1.7700588 -235.30665 0 1422600 -235.30665 -235.30665 0.66874069 0.52256716 0.67995309 0.80370182 -235.30665 0 1422700 -235.30666 -235.30666 0.026144519 0.21013964 0.04439035 -0.17609643 -235.30666 0 1422800 -235.30666 -235.30666 -0.010482223 -0.087240102 -0.0034026408 0.059196073 -235.30666 0 1422900 -235.30666 -235.30666 0.014057133 0.021846391 0.026103327 -0.0057783186 -235.30666 0 1423000 -235.30666 -235.30666 0.0016077718 -0.02056321 0.039474188 -0.014087663 -235.30666 0 1423017 -235.30666 -235.30666 -0.00016291857 0.0024750792 -0.0021018791 -0.00086195587 -235.30666 0 Loop time of 17.1556 on 1 procs for 776 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301515874 -235.30665625 -235.30665625 Force two-norm initial, final = 1.02613 9.67483e-06 Force max component initial, final = 0.968369 5.39658e-06 Final line search alpha, max atom move = 1 5.39658e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.222 | 14.222 | 14.222 | 0.0 | 82.90 Neigh | 1.5482 | 1.5482 | 1.5482 | 0.0 | 9.02 Comm | 0.38793 | 0.38793 | 0.38793 | 0.0 | 2.26 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0022466 | 0.0022466 | 0.0022466 | 0.0 | 0.01 Other | | 0.9948 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 215 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423017 -235.41453 -235.41453 -113.25512 115.36265 9.4745772 -464.60258 -235.41453 0 1423100 -235.42017 -235.42017 -1.7820417 0.93299267 -9.3043689 3.0252512 -235.42017 0 1423200 -235.42028 -235.42028 -1.6518231 -1.9935358 2.2212878 -5.1832213 -235.42028 0 1423300 -235.42029 -235.42029 -0.14322392 -0.21064584 -0.059428429 -0.15959747 -235.42029 0 1423400 -235.42029 -235.42029 0.054796119 0.095156372 -0.025790562 0.095022546 -235.42029 0 1423500 -235.42029 -235.42029 0.005060572 0.0079279258 0.0056569163 0.001596874 -235.42029 0 1423600 -235.42029 -235.42029 0.00024926442 0.00092495798 -0.0027462646 0.0025690998 -235.42029 0 1423700 -235.42029 -235.42029 6.3967059e-06 0.00015835006 -0.00024008079 0.00010092085 -235.42029 0 1423800 -235.42029 -235.42029 -8.9273684e-09 6.4602535e-09 -2.2519436e-08 -1.0722923e-08 -235.42029 0 1423869 -235.42029 -235.42029 1.4807913e-08 -4.4740204e-08 3.2371149e-08 5.6792792e-08 -235.42029 0 Loop time of 17.966 on 1 procs for 852 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.414530152 -235.420286835 -235.420286835 Force two-norm initial, final = 1.06996 1.73858e-10 Force max component initial, final = 1.0132 1.2387e-10 Final line search alpha, max atom move = 1 1.2387e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.795 | 15.795 | 15.795 | 0.0 | 87.91 Neigh | 0.9475 | 0.9475 | 0.9475 | 0.0 | 5.27 Comm | 0.40023 | 0.40023 | 0.40023 | 0.0 | 2.23 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0027888 | 0.0027888 | 0.0027888 | 0.0 | 0.02 Other | | 0.8205 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 111 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 : 1423869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423869 -235.52965 -235.52965 -113.1605 103.90114 18.574822 -461.95746 -235.52965 0 1423900 -235.53508 -235.53508 -1.1990456 33.120674 -11.04169 -25.676122 -235.53508 0 1424000 -235.53547 -235.53547 -0.89420019 0.74252317 3.6767815 -7.1019053 -235.53547 0 1424100 -235.53549 -235.53549 0.61176034 0.47491902 0.42132672 0.93903527 -235.53549 0 1424200 -235.53549 -235.53549 -1.1028481 -1.4567437 -1.4640139 -0.38778682 -235.53549 0 1424300 -235.53549 -235.53549 0.25227436 0.39309664 0.16420029 0.19952614 -235.53549 0 1424400 -235.53549 -235.53549 0.22709885 0.1007124 0.32669226 0.25389188 -235.53549 0 1424500 -235.53549 -235.53549 -0.033429791 -0.041421628 0.023431111 -0.082298858 -235.53549 0 1424600 -235.53549 -235.53549 -0.0073452287 -0.0080875719 -0.0091968515 -0.0047512626 -235.53549 0 1424700 -235.53549 -235.53549 0.00010780325 0.000120421 0.00028656913 -8.358039e-05 -235.53549 0 1424800 -235.53549 -235.53549 -4.4131068e-06 4.7939306e-06 -4.893137e-06 -1.3140114e-05 -235.53549 0 1424900 -235.53549 -235.53549 -1.9563053e-06 -1.4050676e-06 -2.6870204e-06 -1.776828e-06 -235.53549 0 1425000 -235.53549 -235.53549 7.7071413e-08 5.4828958e-08 9.0329921e-08 8.6055361e-08 -235.53549 0 1425100 -235.53549 -235.53549 -2.9723957e-08 -1.3603305e-08 -3.7006092e-08 -3.8562475e-08 -235.53549 0 1425143 -235.53549 -235.53549 2.128205e-09 -9.2918405e-11 3.2749393e-09 3.202594e-09 -235.53549 0 Loop time of 26.3085 on 1 procs for 1274 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 = -235.529648081 -235.535489373 -235.535489373 Force two-norm initial, final = 1.05944 1.49931e-11 Force max component initial, final = 1.00708 7.13747e-12 Final line search alpha, max atom move = 1 7.13747e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.557 | 23.557 | 23.557 | 0.0 | 89.54 Neigh | 0.70942 | 0.70942 | 0.70942 | 0.0 | 2.70 Comm | 0.49114 | 0.49114 | 0.49114 | 0.0 | 1.87 Output | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.00 Modify | 0.024067 | 0.024067 | 0.024067 | 0.0 | 0.09 Other | | 1.526 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1425143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425143 -235.64004 -235.64004 -106.92445 81.847306 31.085725 -433.70638 -235.64004 0 1425200 -235.64514 -235.64514 30.867421 11.132249 23.866489 57.603523 -235.64514 0 1425300 -235.64528 -235.64528 0.64850842 -6.1021965 14.073718 -6.0259958 -235.64528 0 1425400 -235.64531 -235.64531 0.62915498 0.67506622 -0.1209237 1.3333224 -235.64531 0 1425500 -235.64531 -235.64531 -0.4060306 -0.30513231 -0.49342437 -0.41953512 -235.64531 0 1425600 -235.64531 -235.64531 -0.17334452 -0.12362612 -0.30715575 -0.089251701 -235.64531 0 1425700 -235.64531 -235.64531 -0.022754907 -0.021768374 -0.032658003 -0.013838343 -235.64531 0 1425800 -235.64531 -235.64531 0.00022443401 -0.00557071 0.0023301249 0.0039138872 -235.64531 0 1425900 -235.64531 -235.64531 6.0802899e-05 -0.00059032686 0.00055479556 0.00021793999 -235.64531 0 1426000 -235.64531 -235.64531 4.9588151e-06 -3.328209e-06 2.4482098e-05 -6.2774439e-06 -235.64531 0 1426100 -235.64531 -235.64531 -4.6899281e-10 -7.3307249e-10 6.3303567e-08 -6.3977473e-08 -235.64531 0 1426127 -235.64531 -235.64531 -2.2869643e-08 1.0918883e-07 -6.8162452e-08 -1.0963531e-07 -235.64531 0 Loop time of 21.0145 on 1 procs for 984 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 = -235.640040834 -235.645307216 -235.645307216 Force two-norm initial, final = 0.989718 3.70621e-10 Force max component initial, final = 0.945172 2.38968e-10 Final line search alpha, max atom move = 1 2.38968e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.202 | 18.202 | 18.202 | 0.0 | 86.62 Neigh | 1.1217 | 1.1217 | 1.1217 | 0.0 | 5.34 Comm | 0.52737 | 0.52737 | 0.52737 | 0.0 | 2.51 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.0030236 | 0.0030236 | 0.0030236 | 0.0 | 0.01 Other | | 1.16 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 160 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 : 1426127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426127 -235.73762 -235.73762 -93.456696 49.169257 46.379081 -375.91842 -235.73762 0 1426200 -235.74154 -235.74154 -10.747563 -17.911414 -0.48593421 -13.845342 -235.74154 0 1426300 -235.74166 -235.74166 -2.4289548 -3.3708744 -1.8774832 -2.0385068 -235.74166 0 1426400 -235.74166 -235.74166 0.48788036 0.41722357 0.65377405 0.39264347 -235.74166 0 1426500 -235.74166 -235.74166 0.014761748 0.41526202 0.021780143 -0.39275692 -235.74166 0 1426600 -235.74166 -235.74166 0.012268298 0.021939951 -0.016988484 0.031853428 -235.74166 0 1426700 -235.74166 -235.74166 0.0048844536 0.0082550626 0.0035193639 0.0028789341 -235.74166 0 1426800 -235.74166 -235.74166 -0.0015126888 0.0076217253 -0.0019701179 -0.010189674 -235.74166 0 1426900 -235.74166 -235.74166 7.118222e-06 2.1895586e-05 -8.1478603e-06 7.6069404e-06 -235.74166 0 1427000 -235.74166 -235.74166 -9.0601664e-09 3.1140821e-09 -2.7432323e-08 -2.8622586e-09 -235.74166 0 1427033 -235.74166 -235.74166 -6.4235183e-10 5.8323918e-09 -2.4681453e-09 -5.2913019e-09 -235.74166 0 Loop time of 19.0301 on 1 procs for 906 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 = -235.737624074 -235.741659066 -235.741659066 Force two-norm initial, final = 0.854842 2.75143e-11 Force max component initial, final = 0.818982 1.27013e-11 Final line search alpha, max atom move = 1 1.27013e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 87.96 Neigh | 0.81796 | 0.81796 | 0.81796 | 0.0 | 4.30 Comm | 0.32184 | 0.32184 | 0.32184 | 0.0 | 1.69 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.018965 | 0.018965 | 0.018965 | 0.0 | 0.10 Other | | 1.133 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1427033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427033 -235.81407 -235.81407 -73.000301 7.3187079 63.902395 -290.22201 -235.81407 0 1427100 -235.81644 -235.81644 -1.8439682 -1.0919865 1.8180498 -6.257968 -235.81644 0 1427200 -235.81651 -235.81651 -0.21726468 -0.0033850159 -0.30372869 -0.34468034 -235.81651 0 1427300 -235.81651 -235.81651 -0.10812166 0.40685686 -0.58410932 -0.14711251 -235.81651 0 1427400 -235.81651 -235.81651 -0.2953743 -0.46147764 -0.45489616 0.030250888 -235.81651 0 1427500 -235.81651 -235.81651 0.10458655 0.12865572 0.039060522 0.1460434 -235.81651 0 1427600 -235.81651 -235.81651 0.034213748 0.114217 0.098204884 -0.10978064 -235.81651 0 1427700 -235.81651 -235.81651 0.088788548 0.10775834 -0.058143377 0.21675068 -235.81651 0 1427800 -235.81651 -235.81651 -0.021752729 -0.094997883 0.0540906 -0.024350904 -235.81651 0 1427900 -235.81651 -235.81651 0.03165287 0.04989997 0.060628364 -0.015569724 -235.81651 0 1428000 -235.81651 -235.81651 -0.031461577 -0.018360194 -0.032279841 -0.043744695 -235.81651 0 1428092 -235.81651 -235.81651 0.0011590064 -0.0041228329 -0.0014087475 0.0090085996 -235.81651 0 Loop time of 21.9617 on 1 procs for 1059 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 = -235.814070729 -235.816513462 -235.816513462 Force two-norm initial, final = 0.665275 4.68283e-05 Force max component initial, final = 0.632119 1.96239e-05 Final line search alpha, max atom move = 1 1.96239e-05 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.477 | 19.477 | 19.477 | 0.0 | 88.69 Neigh | 0.78919 | 0.78919 | 0.78919 | 0.0 | 3.59 Comm | 0.44416 | 0.44416 | 0.44416 | 0.0 | 2.02 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.019685 | 0.019685 | 0.019685 | 0.0 | 0.09 Other | | 1.231 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428092 -235.86254 -235.86254 -46.559774 -40.37507 82.263199 -181.56745 -235.86254 0 1428100 -235.8632 -235.8632 -3.7437157 2.7037842 -1.3653611 -12.56957 -235.8632 0 1428200 -235.86353 -235.86353 -2.1948891 -4.8051576 -0.35807381 -1.4214358 -235.86353 0 1428300 -235.86353 -235.86353 -0.40547455 -0.32737868 -0.67950042 -0.20954456 -235.86353 0 1428400 -235.86353 -235.86353 -0.51237711 0.0081187849 -0.21155737 -1.3336927 -235.86353 0 1428500 -235.86353 -235.86353 -0.024577547 -0.032223931 -0.004642825 -0.036865886 -235.86353 0 1428600 -235.86353 -235.86353 0.020428404 0.050325641 0.036640508 -0.025680936 -235.86353 0 1428700 -235.86353 -235.86353 0.028306061 0.0016959847 0.0072110044 0.076011193 -235.86353 0 1428703 -235.86353 -235.86353 0.0069090732 0.023521505 -0.025187071 0.022392785 -235.86353 0 Loop time of 12.606 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 = -235.862542999 -235.863534019 -235.863534019 Force two-norm initial, final = 0.453506 0.000103472 Force max component initial, final = 0.395387 5.48348e-05 Final line search alpha, max atom move = 1 5.48348e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.335 | 11.335 | 11.335 | 0.0 | 89.92 Neigh | 0.3627 | 0.3627 | 0.3627 | 0.0 | 2.88 Comm | 0.16741 | 0.16741 | 0.16741 | 0.0 | 1.33 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.017768 | 0.017768 | 0.017768 | 0.0 | 0.14 Other | | 0.723 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1428703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428703 -235.87965 -235.87965 -16.38848 -86.714898 99.407869 -61.85841 -235.87965 0 1428800 -235.87982 -235.87982 0.71854973 0.8567986 0.15887649 1.1399741 -235.87982 0 1428900 -235.87982 -235.87982 0.17278719 0.75561545 -0.32940444 0.09215056 -235.87982 0 1429000 -235.87983 -235.87983 -0.025172801 0.41462493 -0.3466934 -0.14344993 -235.87983 0 1429100 -235.87983 -235.87983 -0.26087924 -0.26040355 -0.18385849 -0.33837568 -235.87983 0 1429200 -235.87983 -235.87983 -0.0084698131 -0.10638828 -0.1767789 0.25775774 -235.87983 0 1429300 -235.87983 -235.87983 0.027415198 0.03874235 0.072429706 -0.028926463 -235.87983 0 1429400 -235.87983 -235.87983 -0.016696844 -0.01340047 -0.058374155 0.021684094 -235.87983 0 1429500 -235.87983 -235.87983 -0.0016963921 -0.0016717059 -0.028097785 0.024680315 -235.87983 0 1429593 -235.87983 -235.87983 3.8340424e-05 0.00084921707 -0.0008015951 6.7399297e-05 -235.87983 0 Loop time of 18.4178 on 1 procs for 890 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 = -235.879650951 -235.879825459 -235.879825459 Force two-norm initial, final = 0.319454 2.56341e-06 Force max component initial, final = 0.216448 1.84925e-06 Final line search alpha, max atom move = 1 1.84925e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.721 | 16.721 | 16.721 | 0.0 | 90.79 Neigh | 0.5305 | 0.5305 | 0.5305 | 0.0 | 2.88 Comm | 0.28352 | 0.28352 | 0.28352 | 0.0 | 1.54 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0025864 | 0.0025864 | 0.0025864 | 0.0 | 0.01 Other | | 0.8797 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1429593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429593 -235.86659 -235.86659 12.371317 -128.34527 111.49836 53.960862 -235.86659 0 1429600 -235.86672 -235.86672 -4.8661605 -3.0961286 -8.7859171 -2.7164358 -235.86672 0 1429700 -235.86675 -235.86675 0.49110926 0.93417352 -0.062646709 0.60180098 -235.86675 0 1429800 -235.86675 -235.86675 -0.40958928 -0.82020922 -0.034886845 -0.37367177 -235.86675 0 1429900 -235.86675 -235.86675 0.16236924 0.24365105 0.097497568 0.14595911 -235.86675 0 1430000 -235.86675 -235.86675 0.026891584 -0.025719056 0.044221621 0.062172187 -235.86675 0 1430100 -235.86675 -235.86675 0.065771867 0.10087976 0.11469429 -0.018258444 -235.86675 0 1430200 -235.86675 -235.86675 0.020449853 -0.06716592 0.035744945 0.092770535 -235.86675 0 1430300 -235.86675 -235.86675 -0.28889628 -0.72765018 0.32970631 -0.46874497 -235.86675 0 1430400 -235.86675 -235.86675 0.0023207453 0.0096083704 0.0053854801 -0.0080316146 -235.86675 0 1430500 -235.86675 -235.86675 0.0059028184 0.0031258142 0.004533931 0.01004871 -235.86675 0 1430600 -235.86675 -235.86675 0.00028721364 -0.00025743053 1.7749668e-05 0.0011013218 -235.86675 0 1430700 -235.86675 -235.86675 0.00053067796 0.00049794812 0.00048533788 0.00060874788 -235.86675 0 1430770 -235.86675 -235.86675 -6.1461912e-07 2.6541188e-06 -4.5492889e-06 5.1312693e-08 -235.86675 0 Loop time of 23.9038 on 1 procs for 1177 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 = -235.866587164 -235.866753711 -235.866753711 Force two-norm initial, final = 0.38976 1.1525e-08 Force max component initial, final = 0.279444 9.90339e-09 Final line search alpha, max atom move = 1 9.90339e-09 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.986 | 21.986 | 21.986 | 0.0 | 91.98 Neigh | 0.31185 | 0.31185 | 0.31185 | 0.0 | 1.30 Comm | 0.36251 | 0.36251 | 0.36251 | 0.0 | 1.52 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.00 Modify | 0.0031686 | 0.0031686 | 0.0031686 | 0.0 | 0.01 Other | | 1.239 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1430770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430770 -235.82875 -235.82875 37.145364 -158.5643 118.49878 151.50162 -235.82875 0 1430800 -235.82941 -235.82941 -31.763395 -7.5185023 -38.238819 -49.532863 -235.82941 0 1430900 -235.82948 -235.82948 0.060944587 1.2208962 -1.5773223 0.53925985 -235.82948 0 1431000 -235.82948 -235.82948 0.014568914 0.036838259 0.080770995 -0.073902514 -235.82948 0 1431100 -235.82948 -235.82948 0.15133364 0.097605784 0.40251736 -0.046122232 -235.82948 0 1431200 -235.82948 -235.82948 0.0035475832 0.0072554612 0.0039972332 -0.00060994481 -235.82948 0 1431300 -235.82948 -235.82948 0.00043636997 -0.00086395283 0.00092507563 0.0012479871 -235.82948 0 1431400 -235.82948 -235.82948 -4.6453969e-05 -3.9286316e-05 -9.0066437e-05 -1.0009154e-05 -235.82948 0 1431500 -235.82948 -235.82948 6.8775269e-08 -1.3073242e-07 -1.0184978e-07 4.3890801e-07 -235.82948 0 1431562 -235.82948 -235.82948 -1.6888871e-08 -1.1370763e-08 -3.6340035e-08 -2.9558162e-09 -235.82948 0 Loop time of 16.4053 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 = -235.828749931 -235.829478644 -235.829478644 Force two-norm initial, final = 0.548817 9.25978e-11 Force max component initial, final = 0.34525 7.91154e-11 Final line search alpha, max atom move = 1 7.91154e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.487 | 14.487 | 14.487 | 0.0 | 88.31 Neigh | 0.59303 | 0.59303 | 0.59303 | 0.0 | 3.61 Comm | 0.47814 | 0.47814 | 0.47814 | 0.0 | 2.91 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.11 Other | | 0.8283 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1431562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431562 -235.77402 -235.77402 54.84314 -174.3701 118.69876 220.20076 -235.77402 0 1431600 -235.77535 -235.77535 2.8349919 2.1771262 5.6870517 0.64079785 -235.77535 0 1431700 -235.77543 -235.77543 -0.30404229 -0.49354009 0.030791451 -0.44937825 -235.77543 0 1431800 -235.77543 -235.77543 -0.16938367 0.024580353 -0.27262421 -0.26010714 -235.77543 0 1431900 -235.77543 -235.77543 -0.0057708135 0.069562933 -0.22613455 0.13925918 -235.77543 0 1432000 -235.77543 -235.77543 -0.014061157 -0.021143373 0.0030998688 -0.024139968 -235.77543 0 1432100 -235.77543 -235.77543 0.00065137519 -0.0057945067 0.0033686188 0.0043800135 -235.77543 0 1432123 -235.77543 -235.77543 -0.0039864228 -0.0061787904 -0.0031102751 -0.0026702029 -235.77543 0 Loop time of 11.9423 on 1 procs for 561 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 = -235.774019186 -235.775430992 -235.775430992 Force two-norm initial, final = 0.674247 1.76844e-05 Force max component initial, final = 0.479498 1.34607e-05 Final line search alpha, max atom move = 1 1.34607e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 86.84 Neigh | 0.63138 | 0.63138 | 0.63138 | 0.0 | 5.29 Comm | 0.25352 | 0.25352 | 0.25352 | 0.0 | 2.12 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 0.6845 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1432123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432123 -235.71077 -235.71077 64.946518 -176.8171 112.3052 259.35146 -235.71077 0 1432200 -235.71258 -235.71258 -16.079745 -15.711548 -42.144144 9.616456 -235.71258 0 1432300 -235.71263 -235.71263 -6.2209928 -4.8662693 -3.1185281 -10.678181 -235.71263 0 1432400 -235.71263 -235.71263 -0.60752874 -0.83761976 -0.73431279 -0.25065367 -235.71263 0 1432500 -235.71263 -235.71263 -0.51395201 -0.27909131 -1.313655 0.050890287 -235.71263 0 1432600 -235.71263 -235.71263 0.15300395 0.01466074 0.24051936 0.20383174 -235.71263 0 1432700 -235.71263 -235.71263 0.039854172 0.079632615 -0.032206343 0.072136244 -235.71263 0 1432800 -235.71263 -235.71263 0.0010676466 0.011235509 -0.010206626 0.0021740563 -235.71263 0 1432900 -235.71263 -235.71263 0.0028788506 0.01068806 -0.0062328805 0.0041813728 -235.71263 0 1433000 -235.71263 -235.71263 -5.0013197e-05 -0.00012077259 -6.8918121e-06 -2.2375188e-05 -235.71263 0 1433070 -235.71263 -235.71263 -1.6253577e-07 -7.6428785e-06 -6.4454962e-06 1.3600767e-05 -235.71263 0 Loop time of 19.5089 on 1 procs for 947 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 = -235.710768208 -235.712629409 -235.712629409 Force two-norm initial, final = 0.738725 4.08989e-08 Force max component initial, final = 0.56483 2.96175e-08 Final line search alpha, max atom move = 1 2.96175e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.337 | 17.337 | 17.337 | 0.0 | 88.87 Neigh | 0.7255 | 0.7255 | 0.7255 | 0.0 | 3.72 Comm | 0.35017 | 0.35017 | 0.35017 | 0.0 | 1.79 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0025017 | 0.0025017 | 0.0025017 | 0.0 | 0.01 Other | | 1.093 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1433070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433070 -235.64643 -235.64643 66.940583 -167.29954 100.7804 267.34089 -235.64643 0 1433100 -235.64823 -235.64823 -25.710541 -51.349067 -48.46177 22.679215 -235.64823 0 1433200 -235.64834 -235.64834 3.4084058 7.9849841 1.0426032 1.1976303 -235.64834 0 1433300 -235.64836 -235.64836 0.60769034 1.4361862 -0.68874511 1.0756299 -235.64836 0 1433400 -235.64836 -235.64836 0.69994078 1.0797907 0.42966651 0.59036508 -235.64836 0 1433500 -235.64836 -235.64836 0.0078032762 -0.027913049 0.062310356 -0.010987479 -235.64836 0 1433600 -235.64836 -235.64836 0.035745421 0.063213785 -0.065692495 0.10971497 -235.64836 0 1433700 -235.64836 -235.64836 0.010681851 0.013624031 0.020946771 -0.0025252486 -235.64836 0 1433800 -235.64836 -235.64836 5.0822025e-05 0.0007664749 0.00062259163 -0.0012366005 -235.64836 0 1433900 -235.64836 -235.64836 3.6344102e-07 5.7730639e-07 1.4002993e-07 3.7298674e-07 -235.64836 0 Loop time of 17.5181 on 1 procs for 830 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 = -235.646433453 -235.648358243 -235.648358243 Force two-norm initial, final = 0.734578 1.53472e-09 Force max component initial, final = 0.582333 1.25806e-09 Final line search alpha, max atom move = 1 1.25806e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.136 | 15.136 | 15.136 | 0.0 | 86.40 Neigh | 0.94083 | 0.94083 | 0.94083 | 0.0 | 5.37 Comm | 0.52255 | 0.52255 | 0.52255 | 0.0 | 2.98 Output | 0.016681 | 0.016681 | 0.016681 | 0.0 | 0.10 Modify | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.01 Other | | 0.8995 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 140 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 : 1433900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433900 -235.5869 -235.5869 62.832511 -147.16781 85.723662 249.94168 -235.5869 0 1434000 -235.58854 -235.58854 7.6284801 -6.0269533 3.4367297 25.475664 -235.58854 0 1434100 -235.58856 -235.58856 -0.058974801 0.011685085 -0.24112509 0.052515601 -235.58856 0 1434200 -235.58856 -235.58856 -0.024962522 -0.24326496 -0.10639985 0.27477725 -235.58856 0 1434300 -235.58856 -235.58856 -0.07511305 -0.089448792 -0.048502149 -0.087388209 -235.58856 0 1434400 -235.58856 -235.58856 -0.082810518 -0.094875479 -0.11239215 -0.041163922 -235.58856 0 1434500 -235.58856 -235.58856 -0.012905767 -0.032552404 -0.02680027 0.020635372 -235.58856 0 1434599 -235.58856 -235.58856 0.010683053 0.019290079 0.0055735276 0.0071855526 -235.58856 0 Loop time of 14.7825 on 1 procs for 699 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 = -235.586903442 -235.588557608 -235.588557608 Force two-norm initial, final = 0.671623 5.66446e-05 Force max component initial, final = 0.544529 4.2042e-05 Final line search alpha, max atom move = 1 4.2042e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.96 | 12.96 | 12.96 | 0.0 | 87.67 Neigh | 0.65864 | 0.65864 | 0.65864 | 0.0 | 4.46 Comm | 0.46353 | 0.46353 | 0.46353 | 0.0 | 3.14 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 0.01 Other | | 0.6981 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1434599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434599 -235.53653 -235.53653 52.828428 -121.43313 68.096297 211.82211 -235.53653 0 1434600 -235.53662 -235.53662 -41.192184 -58.78527 -16.612113 -48.179168 -235.53662 0 1434700 -235.53771 -235.53771 1.9767312 -0.99022678 3.684216 3.2362044 -235.53771 0 1434800 -235.53771 -235.53771 0.1112311 0.096197147 0.17612763 0.061368528 -235.53771 0 1434900 -235.53771 -235.53771 0.09403752 0.16490893 0.19901857 -0.08181494 -235.53771 0 1435000 -235.53771 -235.53771 -0.017579517 -0.01326493 -0.024521738 -0.014951884 -235.53771 0 1435038 -235.53771 -235.53771 -0.0092966779 -0.012174486 -0.016051039 0.00033549134 -235.53771 0 Loop time of 9.33805 on 1 procs for 439 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 = -235.536525233 -235.537712661 -235.537712661 Force two-norm initial, final = 0.563248 4.6012e-05 Force max component initial, final = 0.461558 3.49767e-05 Final line search alpha, max atom move = 1 3.49767e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2559 | 8.2559 | 8.2559 | 0.0 | 88.41 Neigh | 0.456 | 0.456 | 0.456 | 0.0 | 4.88 Comm | 0.26556 | 0.26556 | 0.26556 | 0.0 | 2.84 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.01 Other | | 0.359 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1435038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435038 -235.49829 -235.49829 40.085458 -91.109984 49.753817 161.61254 -235.49829 0 1435100 -235.49897 -235.49897 1.2247733 1.3696626 0.43847888 1.8661784 -235.49897 0 1435200 -235.49898 -235.49898 -0.30535441 0.21601129 -1.3281831 0.1961086 -235.49898 0 1435300 -235.49898 -235.49898 -0.013552568 -0.58669359 0.85358034 -0.30754446 -235.49898 0 1435400 -235.49898 -235.49898 0.036344306 -0.0120348 -0.012361461 0.13342918 -235.49898 0 1435500 -235.49898 -235.49898 -0.039433608 -0.061176686 -0.038941971 -0.018182166 -235.49898 0 1435600 -235.49898 -235.49898 -0.0068756742 0.015141007 -0.0082607733 -0.027507256 -235.49898 0 1435678 -235.49898 -235.49898 0.00078944831 0.00069337314 0.00066739832 0.0010075735 -235.49898 0 Loop time of 13.1065 on 1 procs for 640 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 = -235.498292334 -235.498982234 -235.498982234 Force two-norm initial, final = 0.426964 3.7827e-06 Force max component initial, final = 0.352203 2.19569e-06 Final line search alpha, max atom move = 1 2.19569e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 90.71 Neigh | 0.35823 | 0.35823 | 0.35823 | 0.0 | 2.73 Comm | 0.26718 | 0.26718 | 0.26718 | 0.0 | 2.04 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 0.5901 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435678 -235.47409 -235.47409 25.188757 -57.328886 30.592272 102.30288 -235.47409 0 1435700 -235.47434 -235.47434 -0.41467131 1.2460742 -0.67516263 -1.8149255 -235.47434 0 1435800 -235.47438 -235.47438 0.048513596 0.24645708 0.4455716 -0.54648789 -235.47438 0 1435900 -235.47438 -235.47438 -0.59089032 -0.61699205 -0.53503136 -0.62064757 -235.47438 0 1436000 -235.47438 -235.47438 -0.09070385 -0.16605867 -0.47073861 0.36468572 -235.47438 0 1436100 -235.47438 -235.47438 0.051916377 0.033324597 0.21158563 -0.089161092 -235.47438 0 1436200 -235.47438 -235.47438 -0.10575251 -0.097370584 -0.16697243 -0.052914508 -235.47438 0 1436300 -235.47438 -235.47438 -0.01170949 -0.049648636 -0.067276506 0.081796672 -235.47438 0 1436400 -235.47438 -235.47438 -0.011724727 -0.012333423 -0.013260893 -0.0095798649 -235.47438 0 1436500 -235.47438 -235.47438 -2.4311944e-05 0.00013681598 0.00010925412 -0.00031900593 -235.47438 0 1436581 -235.47438 -235.47438 -5.4847537e-06 -9.6407834e-06 -1.4501354e-05 7.6878764e-06 -235.47438 0 Loop time of 18.2252 on 1 procs for 903 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 = -235.474093747 -235.474375792 -235.474375792 Force two-norm initial, final = 0.269546 4.53509e-08 Force max component initial, final = 0.222974 3.16073e-08 Final line search alpha, max atom move = 1 3.16073e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.521 | 16.521 | 16.521 | 0.0 | 90.65 Neigh | 0.27117 | 0.27117 | 0.27117 | 0.0 | 1.49 Comm | 0.32791 | 0.32791 | 0.32791 | 0.0 | 1.80 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0025635 | 0.0025635 | 0.0025635 | 0.0 | 0.01 Other | | 1.102 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1436581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436581 -235.46502 -235.46502 9.6657535 -21.234439 11.784849 38.44685 -235.46502 0 1436600 -235.46506 -235.46506 -8.1819353 -12.057551 -2.2020867 -10.286169 -235.46506 0 1436700 -235.46507 -235.46507 -0.64165078 -0.66285858 -1.198993 -0.063100786 -235.46507 0 1436800 -235.46507 -235.46507 -0.12178401 -0.50446724 -0.16314644 0.30226164 -235.46507 0 1436900 -235.46507 -235.46507 0.35301174 0.079688449 0.27579389 0.70355289 -235.46507 0 1437000 -235.46507 -235.46507 -0.13149596 -0.10528013 -0.20278271 -0.08642503 -235.46507 0 1437100 -235.46507 -235.46507 0.01669153 0.021087389 0.02765525 0.0013319499 -235.46507 0 1437200 -235.46507 -235.46507 9.5667697e-05 -0.0021559436 0.0011254627 0.001317484 -235.46507 0 1437250 -235.46507 -235.46507 0.0017397087 0.0021699903 0.0016987788 0.0013503571 -235.46507 0 Loop time of 13.4471 on 1 procs for 669 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 = -235.465019041 -235.465067096 -235.465067096 Force two-norm initial, final = 0.101562 6.82888e-06 Force max component initial, final = 0.0838027 4.73019e-06 Final line search alpha, max atom move = 1 4.73019e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.405 | 12.405 | 12.405 | 0.0 | 92.25 Neigh | 0.20053 | 0.20053 | 0.20053 | 0.0 | 1.49 Comm | 0.13616 | 0.13616 | 0.13616 | 0.0 | 1.01 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.01 Other | | 0.7029 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1437250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437250 -235.47142 -235.47142 -7.0397762 13.679852 -7.8594192 -26.939762 -235.47142 0 1437300 -235.47145 -235.47145 -0.042391194 0.72063033 -0.31851917 -0.52928474 -235.47145 0 1437400 -235.47145 -235.47145 0.046175401 -0.009316306 -0.36768516 0.51552767 -235.47145 0 1437500 -235.47145 -235.47145 0.25954378 0.3715191 0.16334534 0.2437669 -235.47145 0 1437600 -235.47145 -235.47145 -0.33508652 -0.24224539 -0.39201562 -0.37099857 -235.47145 0 1437700 -235.47145 -235.47145 0.00073926883 -3.174054e-05 -1.2413129e-06 0.0022507883 -235.47145 0 1437800 -235.47145 -235.47145 1.5683944e-05 2.5222122e-05 2.5357861e-05 -3.5281497e-06 -235.47145 0 1437900 -235.47145 -235.47145 1.0103631e-06 1.151839e-06 -2.9951222e-07 2.1787625e-06 -235.47145 0 1438000 -235.47145 -235.47145 2.1661595e-09 6.2707311e-09 7.8197811e-09 -7.5920337e-09 -235.47145 0 1438095 -235.47145 -235.47145 -4.9234626e-10 1.7096657e-09 -3.589551e-10 -2.8277494e-09 -235.47145 0 Loop time of 17.0061 on 1 procs for 845 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471420782 -235.471447736 -235.471447736 Force two-norm initial, final = 0.0699963 8.0776e-12 Force max component initial, final = 0.0587223 6.16387e-12 Final line search alpha, max atom move = 1 6.16387e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.603 | 15.603 | 15.603 | 0.0 | 91.75 Neigh | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.71 Comm | 0.33433 | 0.33433 | 0.33433 | 0.0 | 1.97 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0026748 | 0.0026748 | 0.0026748 | 0.0 | 0.02 Other | | 0.9453 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438095 -235.49303 -235.49303 -22.433244 49.308427 -26.746107 -89.862051 -235.49303 0 1438100 -235.49317 -235.49317 -37.554286 -2.2823884 -74.670364 -35.710106 -235.49317 0 1438200 -235.49325 -235.49325 -0.35427174 -1.1155987 0.88644775 -0.83366429 -235.49325 0 1438300 -235.49325 -235.49325 0.34310487 0.033449145 0.32069231 0.67517317 -235.49325 0 1438400 -235.49325 -235.49325 0.16087045 0.31032327 0.34196586 -0.1696778 -235.49325 0 1438500 -235.49325 -235.49325 0.081646496 -0.62703777 0.82861023 0.043367033 -235.49325 0 1438600 -235.49325 -235.49325 0.08894804 0.0024335597 0.28057878 -0.016168221 -235.49325 0 1438700 -235.49325 -235.49325 0.04135233 0.022512345 0.059461659 0.042082986 -235.49325 0 1438800 -235.49325 -235.49325 3.1907388e-05 -0.00012217086 0.00026842345 -5.0530432e-05 -235.49325 0 1438900 -235.49325 -235.49325 3.1591429e-05 0.00022596259 -0.0001319099 7.2159316e-07 -235.49325 0 1439000 -235.49325 -235.49325 8.1975415e-06 9.1031246e-06 8.3762426e-06 7.1132573e-06 -235.49325 0 1439100 -235.49325 -235.49325 -2.3083486e-07 -7.1154366e-08 -3.3155754e-07 -2.8979268e-07 -235.49325 0 1439200 -235.49325 -235.49325 8.1295587e-10 8.4340946e-10 1.4143813e-09 1.8107688e-10 -235.49325 0 1439228 -235.49325 -235.49325 -2.1033409e-10 1.8448373e-10 8.125815e-11 -8.9674414e-10 -235.49325 0 Loop time of 22.7426 on 1 procs for 1133 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 = -235.493032221 -235.493253115 -235.493253115 Force two-norm initial, final = 0.235573 3.67249e-12 Force max component initial, final = 0.195874 1.95471e-12 Final line search alpha, max atom move = 1 1.95471e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 90.78 Neigh | 0.28536 | 0.28536 | 0.28536 | 0.0 | 1.25 Comm | 0.47071 | 0.47071 | 0.47071 | 0.0 | 2.07 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.019349 | 0.019349 | 0.019349 | 0.0 | 0.09 Other | | 1.32 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1439228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439228 -235.52887 -235.52887 -36.778772 81.790118 -44.971359 -147.15508 -235.52887 0 1439300 -235.52945 -235.52945 0.15550006 3.8959884 -1.8984365 -1.5310517 -235.52945 0 1439400 -235.52947 -235.52947 -0.0050139765 -0.28939735 0.42576873 -0.15141331 -235.52947 0 1439500 -235.52947 -235.52947 0.17983844 0.2271696 0.30042081 0.011924916 -235.52947 0 1439600 -235.52947 -235.52947 0.024032779 0.020744352 0.020568251 0.030785733 -235.52947 0 1439700 -235.52947 -235.52947 0.00018342097 -3.3387478e-05 9.8084042e-05 0.00048556634 -235.52947 0 1439800 -235.52947 -235.52947 0.00021702153 7.6606538e-06 5.4904378e-05 0.00058849956 -235.52947 0 1439886 -235.52947 -235.52947 0.00013542697 0.00018050793 0.00030586304 -8.0090047e-05 -235.52947 0 Loop time of 13.4538 on 1 procs for 658 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 = -235.528874842 -235.529466057 -235.529466057 Force two-norm initial, final = 0.38735 1.17851e-06 Force max component initial, final = 0.320736 6.66624e-07 Final line search alpha, max atom move = 1 6.66624e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 88.08 Neigh | 0.50081 | 0.50081 | 0.50081 | 0.0 | 3.72 Comm | 0.30259 | 0.30259 | 0.30259 | 0.0 | 2.25 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0016801 | 0.0016801 | 0.0016801 | 0.0 | 0.01 Other | | 0.7986 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1439886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439886 -235.57717 -235.57717 -49.03444 111.19731 -62.036579 -196.26405 -235.57717 0 1439900 -235.57802 -235.57802 -13.420541 -39.485876 -0.34777016 -0.42797597 -235.57802 0 1440000 -235.57823 -235.57823 0.58456864 0.43935123 0.62160972 0.69274496 -235.57823 0 1440100 -235.57824 -235.57824 -0.80327007 -0.81879363 -0.33537883 -1.2556378 -235.57824 0 1440200 -235.57824 -235.57824 -0.020181102 0.046537462 -0.072082393 -0.034998375 -235.57824 0 1440300 -235.57824 -235.57824 -0.095496804 -0.18428101 -0.061599601 -0.040609805 -235.57824 0 1440400 -235.57824 -235.57824 0.007946301 0.0053488569 0.017714137 0.00077590957 -235.57824 0 1440500 -235.57824 -235.57824 0.00083979887 0.00013932007 0.00060129592 0.0017787806 -235.57824 0 1440596 -235.57824 -235.57824 -4.21042e-05 -7.5456866e-05 -5.0539955e-05 -3.1577774e-07 -235.57824 0 Loop time of 14.4479 on 1 procs for 710 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 = -235.57717434 -235.578235349 -235.578235349 Force two-norm initial, final = 0.519839 1.02803e-06 Force max component initial, final = 0.427728 1.93632e-07 Final line search alpha, max atom move = 1 1.93632e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 90.18 Neigh | 0.33717 | 0.33717 | 0.33717 | 0.0 | 2.33 Comm | 0.24466 | 0.24466 | 0.24466 | 0.0 | 1.69 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.01 Other | | 0.8354 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1440596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440596 -235.63513 -235.63513 -58.808957 135.96101 -78.438643 -233.94924 -235.63513 0 1440600 -235.63575 -235.63575 159.00367 300.52061 31.137919 145.35248 -235.63575 0 1440700 -235.63664 -235.63664 -1.1233932 1.0495671 2.0941559 -6.5139025 -235.63664 0 1440800 -235.63665 -235.63665 0.45827371 0.11962398 0.40715635 0.84804081 -235.63665 0 1440900 -235.63666 -235.63666 0.35083637 0.17073904 0.42518879 0.4565813 -235.63666 0 1441000 -235.63666 -235.63666 -0.077794244 -0.11881145 -0.054432287 -0.060138995 -235.63666 0 1441100 -235.63666 -235.63666 0.02640077 0.036254281 0.044579113 -0.0016310839 -235.63666 0 1441200 -235.63666 -235.63666 0.050352222 0.063475553 0.067573387 0.020007726 -235.63666 0 1441300 -235.63666 -235.63666 -0.0048278052 0.084544626 -0.11110454 0.012076498 -235.63666 0 1441400 -235.63666 -235.63666 0.0018754363 0.0024884492 0.00071951695 0.0024183428 -235.63666 0 1441500 -235.63666 -235.63666 -2.4986941e-06 -4.1292947e-06 -1.8788727e-06 -1.4879148e-06 -235.63666 0 1441600 -235.63666 -235.63666 -2.5949139e-08 -7.7309685e-07 8.1721759e-07 -1.2196815e-07 -235.63666 0 1441624 -235.63666 -235.63666 -2.1849481e-09 1.0450384e-07 4.7261177e-08 -1.5831986e-07 -235.63666 0 Loop time of 21.2284 on 1 procs for 1028 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 = -235.635133063 -235.636655609 -235.636655609 Force two-norm initial, final = 0.625637 5.41985e-10 Force max component initial, final = 0.509786 3.45016e-10 Final line search alpha, max atom move = 1 3.45016e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.699 | 18.699 | 18.699 | 0.0 | 88.09 Neigh | 0.90348 | 0.90348 | 0.90348 | 0.0 | 4.26 Comm | 0.50666 | 0.50666 | 0.50666 | 0.0 | 2.39 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.00 Modify | 0.0029783 | 0.0029783 | 0.0029783 | 0.0 | 0.01 Other | | 1.115 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441624 -235.6987 -235.6987 -63.714896 155.39281 -92.769752 -253.76774 -235.6987 0 1441700 -235.70048 -235.70048 -5.1829771 -0.61701637 -0.3076775 -14.624237 -235.70048 0 1441800 -235.70053 -235.70053 0.20698862 0.21508042 0.13465078 0.27123467 -235.70053 0 1441900 -235.70053 -235.70053 0.10523033 0.0069265043 0.026415479 0.28234901 -235.70053 0 1442000 -235.70053 -235.70053 -0.073604159 -0.054928541 -0.089243881 -0.076640055 -235.70053 0 1442100 -235.70053 -235.70053 -0.0090612455 -0.0044939951 -0.0042359462 -0.018453795 -235.70053 0 1442200 -235.70053 -235.70053 -0.0027923362 -0.0031883001 -0.004158831 -0.0010298776 -235.70053 0 1442300 -235.70053 -235.70053 0.0057052915 0.0042922365 0.005187293 0.0076363451 -235.70053 0 1442400 -235.70053 -235.70053 -3.6140092e-05 -4.570691e-05 -1.3944337e-05 -4.8769029e-05 -235.70053 0 1442500 -235.70053 -235.70053 -2.1361308e-08 -1.5755124e-07 1.4482559e-07 -5.1358275e-08 -235.70053 0 1442600 -235.70053 -235.70053 -5.5253344e-09 -2.3303329e-09 -6.0342348e-09 -8.2114355e-09 -235.70053 0 1442700 -235.70053 -235.70053 -7.8221022e-10 -1.1916584e-09 -9.1294587e-10 -2.4202639e-10 -235.70053 0 1442707 -235.70053 -235.70053 -4.0167987e-11 1.6916469e-09 -1.3117028e-09 -5.0044799e-10 -235.70053 0 Loop time of 22.1906 on 1 procs for 1083 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 = -235.698700243 -235.700527173 -235.700527173 Force two-norm initial, final = 0.691652 5.38067e-12 Force max component initial, final = 0.55288 3.68399e-12 Final line search alpha, max atom move = 1 3.68399e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.835 | 19.835 | 19.835 | 0.0 | 89.38 Neigh | 0.57555 | 0.57555 | 0.57555 | 0.0 | 2.59 Comm | 0.53739 | 0.53739 | 0.53739 | 0.0 | 2.42 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.019922 | 0.019922 | 0.019922 | 0.0 | 0.09 Other | | 1.223 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1442707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442707 -235.76236 -235.76236 -61.50408 168.08918 -104.04244 -248.55898 -235.76236 0 1442800 -235.76416 -235.76416 0.85897857 4.4782449 -1.3511874 -0.55012181 -235.76416 0 1442900 -235.76419 -235.76419 -0.047791979 -1.7192847 0.026615715 1.549293 -235.76419 0 1443000 -235.76419 -235.76419 0.013465722 0.21818477 -0.88227428 0.70448667 -235.76419 0 1443100 -235.76419 -235.76419 0.19013288 0.17585746 0.30353117 0.091010014 -235.76419 0 1443200 -235.76419 -235.76419 -0.028109338 0.051932282 -0.1833998 0.047139507 -235.76419 0 1443300 -235.76419 -235.76419 -0.032914668 -0.012871326 -0.043897964 -0.041974714 -235.76419 0 1443400 -235.76419 -235.76419 0.041207889 0.046905929 0.032681443 0.044036295 -235.76419 0 1443484 -235.76419 -235.76419 0.010239391 -0.0005413808 0.014412478 0.016847076 -235.76419 0 Loop time of 16.1443 on 1 procs for 777 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 = -235.762364777 -235.764190462 -235.764190462 Force two-norm initial, final = 0.704002 6.17546e-05 Force max component initial, final = 0.541437 3.67018e-05 Final line search alpha, max atom move = 1 3.67018e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.246 | 14.246 | 14.246 | 0.0 | 88.24 Neigh | 0.58568 | 0.58568 | 0.58568 | 0.0 | 3.63 Comm | 0.43464 | 0.43464 | 0.43464 | 0.0 | 2.69 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.12 Other | | 0.8585 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1443484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443484 -235.81911 -235.81911 -54.876924 168.13543 -112.13948 -220.62672 -235.81911 0 1443500 -235.82035 -235.82035 -4.985459 14.477372 -18.858918 -10.574832 -235.82035 0 1443600 -235.82056 -235.82056 -2.2125426 8.2875013 -8.5772327 -6.3478966 -235.82056 0 1443700 -235.82058 -235.82058 0.9735526 1.5595862 -0.29702898 1.6581006 -235.82058 0 1443800 -235.82059 -235.82059 -0.79226312 -0.12202827 -0.77011107 -1.48465 -235.82059 0 1443900 -235.82059 -235.82059 0.09288766 0.28784135 0.23900324 -0.24818161 -235.82059 0 1444000 -235.82059 -235.82059 0.035768902 -0.096993156 -0.03072511 0.23502497 -235.82059 0 1444100 -235.82059 -235.82059 0.079350786 0.084142106 0.061021896 0.092888356 -235.82059 0 1444200 -235.82059 -235.82059 -0.039149749 -0.035322596 -0.03550029 -0.046626361 -235.82059 0 1444300 -235.82059 -235.82059 0.002154716 0.0033030892 0.0015579553 0.0016031036 -235.82059 0 1444400 -235.82059 -235.82059 2.4207584e-07 2.3109509e-07 1.3575499e-06 -8.6241747e-07 -235.82059 0 1444500 -235.82059 -235.82059 -3.3643091e-08 1.6715012e-08 -2.7298771e-07 1.5534343e-07 -235.82059 0 1444600 -235.82059 -235.82059 -1.0166687e-09 -8.0491405e-10 1.4015729e-10 -2.3852495e-09 -235.82059 0 1444607 -235.82059 -235.82059 -3.2422389e-10 5.9434156e-10 -8.8867291e-11 -1.478146e-09 -235.82059 0 Loop time of 23.247 on 1 procs for 1123 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 = -235.819114923 -235.820586676 -235.820586676 Force two-norm initial, final = 0.66189 4.76912e-12 Force max component initial, final = 0.480506 3.21961e-12 Final line search alpha, max atom move = 1 3.21961e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.527 | 20.527 | 20.527 | 0.0 | 88.30 Neigh | 0.81341 | 0.81341 | 0.81341 | 0.0 | 3.50 Comm | 0.58815 | 0.58815 | 0.58815 | 0.0 | 2.53 Output | 0.016916 | 0.016916 | 0.016916 | 0.0 | 0.07 Modify | 0.035948 | 0.035948 | 0.035948 | 0.0 | 0.15 Other | | 1.266 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1444607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444607 -235.86091 -235.86091 -40.003621 156.73072 -115.01138 -161.7302 -235.86091 0 1444700 -235.86174 -235.86174 -3.542297 -9.2134657 -0.61745681 -0.79596849 -235.86174 0 1444800 -235.86175 -235.86175 -0.24835294 -0.12260656 -1.033965 0.41151277 -235.86175 0 1444900 -235.86175 -235.86175 -0.058737345 -0.31007295 -0.085985389 0.21984631 -235.86175 0 1445000 -235.86175 -235.86175 -0.1094035 -0.047924157 -0.061446249 -0.2188401 -235.86175 0 1445100 -235.86175 -235.86175 0.028972469 0.078460403 0.06006578 -0.051608777 -235.86175 0 1445200 -235.86175 -235.86175 0.036819418 0.074341796 0.095805773 -0.059689315 -235.86175 0 1445300 -235.86175 -235.86175 0.01424714 -0.004524059 0.00055497196 0.046710508 -235.86175 0 1445400 -235.86175 -235.86175 0.00050547627 0.0014117224 0.0011925835 -0.0010878771 -235.86175 0 1445500 -235.86175 -235.86175 -8.065489e-06 0.00034409779 -0.00045948337 9.1189109e-05 -235.86175 0 1445600 -235.86175 -235.86175 -9.1783012e-06 1.0954157e-05 -1.0362419e-05 -2.8126641e-05 -235.86175 0 1445700 -235.86175 -235.86175 6.0231204e-09 2.8352487e-08 -3.3339188e-08 2.3056062e-08 -235.86175 0 1445800 -235.86175 -235.86175 1.1166761e-08 1.701416e-08 1.3034706e-08 3.451417e-09 -235.86175 0 1445900 -235.86175 -235.86175 -1.9818949e-08 -3.092016e-08 2.2596035e-08 -5.1132722e-08 -235.86175 0 1446000 -235.86175 -235.86175 -8.5061902e-09 -2.3064101e-08 -1.1792891e-08 9.3384216e-09 -235.86175 0 1446100 -235.86175 -235.86175 1.29299e-10 -1.7073479e-08 6.8721943e-09 1.0589181e-08 -235.86175 0 1446105 -235.86175 -235.86175 -5.1759231e-09 -5.3093016e-09 5.7041193e-09 -1.5922587e-08 -235.86175 0 Loop time of 30.3087 on 1 procs for 1498 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 = -235.860913699 -235.861754847 -235.861754847 Force two-norm initial, final = 0.557349 3.86716e-11 Force max component initial, final = 0.352183 3.46758e-11 Final line search alpha, max atom move = 1 3.46758e-11 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.25 | 27.25 | 27.25 | 0.0 | 89.91 Neigh | 0.58086 | 0.58086 | 0.58086 | 0.0 | 1.92 Comm | 0.68679 | 0.68679 | 0.68679 | 0.0 | 2.27 Output | 0.02111 | 0.02111 | 0.02111 | 0.0 | 0.07 Modify | 0.052926 | 0.052926 | 0.052926 | 0.0 | 0.17 Other | | 1.717 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446105 -235.87976 -235.87976 -17.612395 132.54622 -111.95841 -73.424997 -235.87976 0 1446200 -235.88 -235.88 -4.8012141 -3.3652663 -5.3631374 -5.6752386 -235.88 0 1446300 -235.88 -235.88 -0.069651489 -0.18447954 -0.17595162 0.1514767 -235.88 0 1446400 -235.88 -235.88 -0.017281338 0.019808581 -0.022207705 -0.049444889 -235.88 0 1446476 -235.88 -235.88 -0.023122042 -0.028129768 -0.028088266 -0.013148093 -235.88 0 Loop time of 7.75889 on 1 procs for 371 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 = -235.879761817 -235.8800024 -235.8800024 Force two-norm initial, final = 0.412317 9.13375e-05 Force max component initial, final = 0.288602 6.1231e-05 Final line search alpha, max atom move = 1 6.1231e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8565 | 6.8565 | 6.8565 | 0.0 | 88.37 Neigh | 0.30567 | 0.30567 | 0.30567 | 0.0 | 3.94 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 2.33 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.01 Other | | 0.4147 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1446476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446476 -235.86946 -235.86946 11.369431 96.542369 -102.64465 40.210572 -235.86946 0 1446500 -235.86956 -235.86956 -3.126025 -2.1069465 -12.311031 5.0399031 -235.86956 0 1446600 -235.86957 -235.86957 -1.695982 -1.4158866 -2.4449228 -1.2271366 -235.86957 0 1446700 -235.86957 -235.86957 -0.1469517 -0.44113793 -0.048492695 0.048775525 -235.86957 0 1446800 -235.86957 -235.86957 -0.024539036 -0.032997071 -0.018103571 -0.022516465 -235.86957 0 1446900 -235.86957 -235.86957 -4.7555533e-05 0.00010195884 -0.0004261927 0.00018156726 -235.86957 0 1447000 -235.86957 -235.86957 -5.6316829e-06 0.000169622 -4.6363136e-05 -0.00014015391 -235.86957 0 1447100 -235.86957 -235.86957 1.8590311e-05 2.1441103e-05 2.7270787e-05 7.0590431e-06 -235.86957 0 1447155 -235.86957 -235.86957 1.1829045e-07 8.9480008e-07 5.5950014e-07 -1.0994289e-06 -235.86957 0 Loop time of 13.7898 on 1 procs for 679 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 = -235.869459044 -235.86957324 -235.86957324 Force two-norm initial, final = 0.320275 3.69996e-09 Force max component initial, final = 0.223485 2.39372e-09 Final line search alpha, max atom move = 1 2.39372e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 90.02 Neigh | 0.19184 | 0.19184 | 0.19184 | 0.0 | 1.39 Comm | 0.31577 | 0.31577 | 0.31577 | 0.0 | 2.29 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0020344 | 0.0020344 | 0.0020344 | 0.0 | 0.01 Other | | 0.8663 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1447155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447155 -235.82751 -235.82751 42.376853 50.867977 -88.45513 164.71771 -235.82751 0 1447200 -235.82826 -235.82826 1.9500677 1.8164312 2.2267262 1.8070457 -235.82826 0 1447300 -235.8283 -235.8283 -0.99422626 -0.66798286 -0.23415044 -2.0805455 -235.8283 0 1447400 -235.8283 -235.8283 0.068222127 -0.010001881 -0.03626533 0.25093359 -235.8283 0 1447500 -235.82831 -235.82831 -0.099053316 -0.20646056 0.16566119 -0.25636058 -235.82831 0 1447600 -235.82831 -235.82831 0.025046115 0.048256815 0.0013106928 0.025570836 -235.82831 0 1447700 -235.82831 -235.82831 -0.0072212906 -0.010621263 -0.048347559 0.037304951 -235.82831 0 1447800 -235.82831 -235.82831 -0.018097023 -0.034106569 -0.018460292 -0.0017242067 -235.82831 0 1447900 -235.82831 -235.82831 0.055574816 0.097475268 0.0275376 0.041711579 -235.82831 0 1448000 -235.82831 -235.82831 0.00027536265 0.0004258924 0.00034323549 5.6960069e-05 -235.82831 0 1448032 -235.82831 -235.82831 7.4723911e-08 1.2921885e-07 4.207025e-07 -3.2574961e-07 -235.82831 0 Loop time of 17.9522 on 1 procs for 877 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 = -235.82750927 -235.828305258 -235.828305258 Force two-norm initial, final = 0.431243 4.56102e-09 Force max component initial, final = 0.358645 1.27732e-09 Final line search alpha, max atom move = 1 1.27732e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.959 | 15.959 | 15.959 | 0.0 | 88.90 Neigh | 0.63124 | 0.63124 | 0.63124 | 0.0 | 3.52 Comm | 0.40308 | 0.40308 | 0.40308 | 0.0 | 2.25 Output | 0.016758 | 0.016758 | 0.016758 | 0.0 | 0.09 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 0.9399 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448032 -235.7561 -235.7561 72.681681 2.5305994 -71.228702 286.74315 -235.7561 0 1448100 -235.75827 -235.75827 -7.2601532 -22.080558 -3.6152858 3.9153845 -235.75827 0 1448200 -235.75833 -235.75833 -2.2686374 -4.6401064 -1.4590841 -0.70672152 -235.75833 0 1448300 -235.75833 -235.75833 -1.3344878 -1.9040523 -0.29809268 -1.8013183 -235.75833 0 1448400 -235.75833 -235.75833 0.02905392 0.032354597 0.03372553 0.021081632 -235.75833 0 1448500 -235.75833 -235.75833 0.00644027 0.012400903 0.011917243 -0.0049973362 -235.75833 0 1448591 -235.75833 -235.75833 -0.012501853 -0.017309295 -0.035088968 0.014892703 -235.75833 0 Loop time of 11.8256 on 1 procs for 559 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.756096281 -235.758330732 -235.758330732 Force two-norm initial, final = 0.661148 0.000107239 Force max component initial, final = 0.6244 7.64281e-05 Final line search alpha, max atom move = 1 7.64281e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.152 | 10.152 | 10.152 | 0.0 | 85.84 Neigh | 0.72468 | 0.72468 | 0.72468 | 0.0 | 6.13 Comm | 0.20246 | 0.20246 | 0.20246 | 0.0 | 1.71 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.01 Other | | 0.745 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1448591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448591 -235.66149 -235.66149 97.114012 -44.63358 -53.146291 389.12191 -235.66149 0 1448600 -235.66458 -235.66458 -20.297391 -16.489322 3.946016 -48.348866 -235.66458 0 1448700 -235.66541 -235.66541 0.78828048 1.1173097 -2.6159715 3.8635033 -235.66541 0 1448800 -235.66545 -235.66545 0.17658392 0.038963523 0.83806324 -0.34727501 -235.66545 0 1448900 -235.66545 -235.66545 -0.81699897 -0.82873119 -0.63804271 -0.98422302 -235.66545 0 1449000 -235.66545 -235.66545 0.026450517 0.30558495 -0.0063595721 -0.21987383 -235.66545 0 1449100 -235.66545 -235.66545 -0.048403499 -0.41988805 0.1298515 0.14482605 -235.66545 0 1449200 -235.66545 -235.66545 -0.0051154743 -0.03172118 0.0050136871 0.01136107 -235.66545 0 1449300 -235.66545 -235.66545 -0.0040293576 -0.0010063694 -0.0066148452 -0.0044668582 -235.66545 0 1449400 -235.66545 -235.66545 -3.4944271e-05 3.2663172e-05 -1.0283018e-05 -0.00012721297 -235.66545 0 1449500 -235.66545 -235.66545 -9.8354556e-06 -1.1436538e-05 -9.9210355e-06 -8.1487938e-06 -235.66545 0 1449600 -235.66545 -235.66545 1.2691618e-08 1.6113777e-08 -7.9016608e-09 2.986274e-08 -235.66545 0 1449651 -235.66545 -235.66545 7.219173e-09 7.3033677e-09 5.9001597e-09 8.4539917e-09 -235.66545 0 Loop time of 22.0165 on 1 procs for 1060 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 = -235.661488529 -235.66545244 -235.66545244 Force two-norm initial, final = 0.884837 3.11214e-11 Force max component initial, final = 0.84749 1.84094e-11 Final line search alpha, max atom move = 1 1.84094e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.487 | 19.487 | 19.487 | 0.0 | 88.51 Neigh | 0.83889 | 0.83889 | 0.83889 | 0.0 | 3.81 Comm | 0.53741 | 0.53741 | 0.53741 | 0.0 | 2.44 Output | 0.016855 | 0.016855 | 0.016855 | 0.0 | 0.08 Modify | 0.0033128 | 0.0033128 | 0.0033128 | 0.0 | 0.02 Other | | 1.133 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1449651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449651 -235.5521 -235.5521 114.21275 -83.135512 -36.566196 462.33995 -235.5521 0 1449700 -235.55721 -235.55721 -8.3087008 -3.4933427 4.5109667 -25.943726 -235.55721 0 1449800 -235.55751 -235.55751 0.85763387 1.1938958 -0.24652876 1.6255346 -235.55751 0 1449900 -235.55752 -235.55752 0.33344545 0.17625412 0.7115804 0.11250181 -235.55752 0 1450000 -235.55752 -235.55752 0.1331363 0.16314863 -0.068986552 0.30524684 -235.55752 0 1450100 -235.55752 -235.55752 -0.091649557 -0.080461005 -0.050775196 -0.14371247 -235.55752 0 1450200 -235.55752 -235.55752 -0.10128854 -0.041219592 -0.064975804 -0.19767021 -235.55752 0 1450300 -235.55752 -235.55752 -0.034084881 -0.042499929 -0.0098640881 -0.049890625 -235.55752 0 1450400 -235.55752 -235.55752 0.00060472188 -0.0068139128 -0.0010753353 0.0097034137 -235.55752 0 1450500 -235.55752 -235.55752 2.0084959e-05 0.00010029468 0.00024335665 -0.00028339645 -235.55752 0 1450600 -235.55752 -235.55752 1.0996062e-05 9.8428234e-06 5.6841474e-06 1.7461214e-05 -235.55752 0 1450700 -235.55752 -235.55752 4.662066e-08 -1.0159541e-07 -2.83855e-07 5.2531239e-07 -235.55752 0 1450800 -235.55752 -235.55752 -3.1079811e-08 2.1225013e-08 -9.3052919e-08 -2.1411525e-08 -235.55752 0 1450896 -235.55752 -235.55752 -3.2357655e-09 -8.3857731e-09 2.3892345e-09 -3.7107579e-09 -235.55752 0 Loop time of 25.557 on 1 procs for 1245 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 = -235.552102738 -235.557519634 -235.557519634 Force two-norm initial, final = 1.0543 2.21116e-11 Force max component initial, final = 1.0072 1.82774e-11 Final line search alpha, max atom move = 1 1.82774e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.889 | 22.889 | 22.889 | 0.0 | 89.56 Neigh | 0.81333 | 0.81333 | 0.81333 | 0.0 | 3.18 Comm | 0.61654 | 0.61654 | 0.61654 | 0.0 | 2.41 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.00 Modify | 0.036834 | 0.036834 | 0.036834 | 0.0 | 0.14 Other | | 1.201 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 111 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 : 1450896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450896 -235.43651 -235.43651 123.13916 -110.46178 -22.699979 502.57925 -235.43651 0 1450900 -235.44019 -235.44019 -402.04376 -259.27392 -599.35286 -347.5045 -235.44019 0 1451000 -235.44267 -235.44267 1.0083397 -0.025482841 2.7811656 0.26933648 -235.44267 0 1451100 -235.44271 -235.44271 -0.25293903 -0.89929221 -0.2282837 0.36875882 -235.44271 0 1451200 -235.44271 -235.44271 0.19996113 0.36054592 0.23840767 0.0009298081 -235.44271 0 1451300 -235.44271 -235.44271 0.017458074 0.026993465 -0.041107286 0.066488044 -235.44271 0 1451400 -235.44271 -235.44271 0.001446247 -0.0017819628 0.01328781 -0.0071671064 -235.44271 0 1451499 -235.44271 -235.44271 4.9472472e-05 0.0011097157 9.1963559e-05 -0.0010532619 -235.44271 0 Loop time of 12.7084 on 1 procs for 603 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 = -235.436506832 -235.442713085 -235.442713085 Force two-norm initial, final = 1.15186 3.35462e-06 Force max component initial, final = 1.0952 2.41958e-06 Final line search alpha, max atom move = 1 2.41958e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 85.59 Neigh | 0.74992 | 0.74992 | 0.74992 | 0.0 | 5.90 Comm | 0.38108 | 0.38108 | 0.38108 | 0.0 | 3.00 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.01 Other | | 0.6984 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451499 -235.32203 -235.32203 124.36709 -125.35673 -11.991648 510.44965 -235.32203 0 1451500 -235.32242 -235.32242 -81.023856 -104.52058 -68.289694 -70.261294 -235.32242 0 1451600 -235.32823 -235.32823 -0.5812735 -3.1254656 0.73396157 0.64768353 -235.32823 0 1451700 -235.32827 -235.32827 -0.18560023 0.58457717 -0.49987614 -0.64150171 -235.32827 0 1451800 -235.32827 -235.32827 -0.084707255 -0.10281619 -0.31954842 0.16824285 -235.32827 0 1451900 -235.32827 -235.32827 0.15815846 0.3572129 0.097390256 0.019872212 -235.32827 0 1452000 -235.32827 -235.32827 0.0016224702 0.0075859978 0.0028438652 -0.0055624525 -235.32827 0 1452100 -235.32827 -235.32827 0.00016912226 8.4293835e-05 0.00030396674 0.00011910621 -235.32827 0 1452200 -235.32827 -235.32827 9.9365789e-06 1.3766764e-05 4.8255681e-05 -3.2212708e-05 -235.32827 0 1452300 -235.32827 -235.32827 -4.8954089e-09 -3.2795491e-09 -2.6523516e-08 1.5116838e-08 -235.32827 0 1452400 -235.32827 -235.32827 2.2496851e-10 -7.8950284e-10 -3.0308587e-10 1.7674942e-09 -235.32827 0 1452449 -235.32827 -235.32827 1.5127066e-09 2.9430856e-09 1.5571039e-11 1.5794632e-09 -235.32827 0 Loop time of 19.8694 on 1 procs for 950 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 = -235.32202768 -235.328266388 -235.328266388 Force two-norm initial, final = 1.17518 7.68075e-12 Force max component initial, final = 1.11272 6.41921e-12 Final line search alpha, max atom move = 1 6.41921e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 88.39 Neigh | 0.81468 | 0.81468 | 0.81468 | 0.0 | 4.10 Comm | 0.4597 | 0.4597 | 0.4597 | 0.0 | 2.31 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0029769 | 0.0029769 | 0.0029769 | 0.0 | 0.01 Other | | 1.029 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 116 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 : 1452449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452449 -235.36667 -235.36667 -40.036626 -1.9615427 46.635298 -164.78363 -235.36667 0 1452500 -235.36733 -235.36733 3.9496861 4.8997958 2.8297875 4.119475 -235.36733 0 1452600 -235.36736 -235.36736 -0.70452019 4.530029 -4.2636936 -2.379896 -235.36736 0 1452700 -235.36736 -235.36736 -0.13860007 -0.23097473 -0.035593798 -0.14923169 -235.36736 0 1452800 -235.36736 -235.36736 -0.19351975 -0.20209147 -0.26843998 -0.11002782 -235.36736 0 1452900 -235.36736 -235.36736 -0.0082153588 -0.040104487 -0.015128802 0.030587213 -235.36736 0 1453000 -235.36736 -235.36736 -0.00259237 0.0039403856 -0.0053211588 -0.0063963367 -235.36736 0 1453100 -235.36736 -235.36736 0.0002701307 -0.0027197814 0.0018629811 0.0016671923 -235.36736 0 1453200 -235.36736 -235.36736 2.8096563e-06 2.8984599e-06 2.615615e-06 2.9148939e-06 -235.36736 0 1453300 -235.36736 -235.36736 1.749538e-08 1.1831873e-08 1.5311522e-08 2.5342746e-08 -235.36736 0 1453326 -235.36736 -235.36736 -2.570876e-10 -2.4818973e-10 -1.3512549e-09 8.2818181e-10 -235.36736 0 Loop time of 17.9489 on 1 procs for 877 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 = -235.366668949 -235.367364791 -235.367364791 Force two-norm initial, final = 0.382611 5.96686e-12 Force max component initial, final = 0.359334 2.94609e-12 Final line search alpha, max atom move = 1 2.94609e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.161 | 16.161 | 16.161 | 0.0 | 90.04 Neigh | 0.40472 | 0.40472 | 0.40472 | 0.0 | 2.25 Comm | 0.45986 | 0.45986 | 0.45986 | 0.0 | 2.56 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0026898 | 0.0026898 | 0.0026898 | 0.0 | 0.01 Other | | 0.9203 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1453326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453326 -235.25671 -235.25671 115.07083 -132.75475 3.8925047 474.07474 -235.25671 0 1453400 -235.2619 -235.2619 23.747146 44.203382 -6.2665348 33.30459 -235.2619 0 1453500 -235.26203 -235.26203 0.63982689 1.0578637 0.10463962 0.75697738 -235.26203 0 1453600 -235.26203 -235.26203 -0.40651491 -0.45876334 -0.087130364 -0.67365102 -235.26203 0 1453700 -235.26203 -235.26203 0.14390912 -0.018004209 0.52283107 -0.073099489 -235.26203 0 1453800 -235.26204 -235.26204 0.022347458 0.14791852 -0.40745931 0.32658317 -235.26204 0 1453900 -235.26204 -235.26204 -0.41726719 -0.29312985 -0.6795626 -0.27910913 -235.26204 0 1454000 -235.26204 -235.26204 0.0082584512 0.033528316 -0.1261979 0.11744494 -235.26204 0 1454100 -235.26204 -235.26204 -0.0076646626 -0.0085820595 -0.033674948 0.01926302 -235.26204 0 1454200 -235.26204 -235.26204 0.0052351075 -0.00080529152 -0.0015667074 0.018077321 -235.26204 0 1454300 -235.26204 -235.26204 0.0002085627 0.00012172981 -0.00095858098 0.0014625393 -235.26204 0 1454306 -235.26204 -235.26204 0.0014282011 -3.6155411e-05 0.0029209628 0.001399796 -235.26204 0 Loop time of 20.5553 on 1 procs for 980 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 = -235.256712252 -235.262035454 -235.262035454 Force two-norm initial, final = 1.09984 8.08556e-06 Force max component initial, final = 1.03366 6.37039e-06 Final line search alpha, max atom move = 1 6.37039e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.918 | 17.918 | 17.918 | 0.0 | 87.17 Neigh | 1.0203 | 1.0203 | 1.0203 | 0.0 | 4.96 Comm | 0.49727 | 0.49727 | 0.49727 | 0.0 | 2.42 Output | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.08 Modify | 0.01898 | 0.01898 | 0.01898 | 0.0 | 0.09 Other | | 1.084 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 141 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 : 1454306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454306 -235.1615 -235.1615 106.01873 -127.23844 7.6745322 437.6201 -235.1615 0 1454400 -235.16592 -235.16592 4.2422384 1.0047641 -2.7497057 14.471657 -235.16592 0 1454500 -235.16597 -235.16597 -1.8462378 -1.5630773 -5.8381214 1.8624853 -235.16597 0 1454600 -235.16597 -235.16597 0.12576979 -0.02404835 -0.17903212 0.58038984 -235.16597 0 1454700 -235.16597 -235.16597 0.43857664 0.48295192 0.19455394 0.63822406 -235.16597 0 1454800 -235.16597 -235.16597 -0.012736033 -0.013715954 -0.01108665 -0.013405495 -235.16597 0 1454900 -235.16597 -235.16597 -0.00024793941 -0.00021765391 -0.0011387296 0.00061256525 -235.16597 0 1455000 -235.16597 -235.16597 4.9028948e-06 3.60728e-06 3.2166118e-06 7.8847927e-06 -235.16597 0 1455100 -235.16597 -235.16597 3.6632111e-08 5.628744e-08 1.9461461e-08 3.4147432e-08 -235.16597 0 1455200 -235.16597 -235.16597 8.5342128e-10 8.323028e-10 1.0541741e-09 6.7378696e-10 -235.16597 0 1455207 -235.16597 -235.16597 1.5759888e-10 8.762369e-10 -5.129008e-10 1.0946056e-10 -235.16597 0 Loop time of 19.1257 on 1 procs for 901 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 = -235.161503746 -235.16597113 -235.16597113 Force two-norm initial, final = 1.01799 3.84714e-12 Force max component initial, final = 0.954495 1.91211e-12 Final line search alpha, max atom move = 1 1.91211e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.578 | 16.578 | 16.578 | 0.0 | 86.68 Neigh | 1.0573 | 1.0573 | 1.0573 | 0.0 | 5.53 Comm | 0.37825 | 0.37825 | 0.37825 | 0.0 | 1.98 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0026157 | 0.0026157 | 0.0026157 | 0.0 | 0.01 Other | | 1.109 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 158 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 : 1455207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455207 -235.07899 -235.07899 93.026108 -115.20615 9.6254545 384.65902 -235.07899 0 1455300 -235.08236 -235.08236 -5.8820404 -26.339707 -22.997999 31.691584 -235.08236 0 1455400 -235.0824 -235.0824 -0.023690467 -0.42559571 -0.24892167 0.60344598 -235.0824 0 1455500 -235.0824 -235.0824 0.38683158 0.37694184 0.40465225 0.37890064 -235.0824 0 1455600 -235.0824 -235.0824 -0.039745396 -0.022037906 -0.060011922 -0.037186359 -235.0824 0 1455700 -235.0824 -235.0824 4.7085886e-05 0.00036105032 -2.8579222e-05 -0.00019121344 -235.0824 0 1455800 -235.0824 -235.0824 4.0651164e-05 -1.9991034e-06 6.5750619e-05 5.8201976e-05 -235.0824 0 1455900 -235.0824 -235.0824 -2.2037834e-07 -4.6792284e-07 -3.7826202e-07 1.8504983e-07 -235.0824 0 1456000 -235.0824 -235.0824 3.7565834e-09 1.4601607e-08 -1.0960235e-08 7.6283785e-09 -235.0824 0 1456100 -235.0824 -235.0824 -1.6001682e-10 -8.9178252e-10 3.8824322e-11 3.7290775e-10 -235.0824 0 1456104 -235.0824 -235.0824 -2.7389953e-10 -8.0480643e-10 2.9520094e-10 -3.120931e-10 -235.0824 0 Loop time of 18.6756 on 1 procs for 897 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 = -235.078993769 -235.082403447 -235.082403447 Force two-norm initial, final = 0.896828 2.46598e-12 Force max component initial, final = 0.839247 1.75668e-12 Final line search alpha, max atom move = 1 1.75668e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.289 | 16.289 | 16.289 | 0.0 | 87.22 Neigh | 0.87812 | 0.87812 | 0.87812 | 0.0 | 4.70 Comm | 0.47422 | 0.47422 | 0.47422 | 0.0 | 2.54 Output | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.09 Modify | 0.0025494 | 0.0025494 | 0.0025494 | 0.0 | 0.01 Other | | 1.014 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456104 -235.0111 -235.0111 76.490002 -97.751075 8.512057 318.70902 -235.0111 0 1456200 -235.01341 -235.01341 -1.812668 -2.2963689 -2.9088985 -0.23273667 -235.01341 0 1456300 -235.01344 -235.01344 0.78739742 0.4614148 0.57165754 1.3291199 -235.01344 0 1456400 -235.01344 -235.01344 -0.18931624 -0.14880907 0.34327334 -0.762413 -235.01344 0 1456500 -235.01344 -235.01344 0.0059313131 0.04584328 -0.086524209 0.058474869 -235.01344 0 1456600 -235.01344 -235.01344 0.01785811 0.031734775 -0.020491859 0.042331415 -235.01344 0 1456700 -235.01344 -235.01344 0.032722399 0.1467152 -0.064904149 0.016356147 -235.01344 0 1456800 -235.01344 -235.01344 0.027832562 0.043571366 0.063823447 -0.023897125 -235.01344 0 1456900 -235.01344 -235.01344 0.0006148576 0.00013826085 0.00054010781 0.0011662041 -235.01344 0 1456934 -235.01344 -235.01344 0.00068354987 0.00062063116 0.00038867899 0.0010413395 -235.01344 0 Loop time of 17.189 on 1 procs for 830 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 = -235.011102464 -235.013439308 -235.013439308 Force two-norm initial, final = 0.744532 5.07809e-06 Force max component initial, final = 0.695554 2.2725e-06 Final line search alpha, max atom move = 1 2.2725e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.205 | 15.205 | 15.205 | 0.0 | 88.46 Neigh | 0.77842 | 0.77842 | 0.77842 | 0.0 | 4.53 Comm | 0.33829 | 0.33829 | 0.33829 | 0.0 | 1.97 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.034865 | 0.034865 | 0.034865 | 0.0 | 0.20 Other | | 0.8323 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1456934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456934 -234.95906 -234.95906 58.935733 -76.419844 7.3175096 245.90953 -234.95906 0 1457000 -234.96039 -234.96039 -18.352006 -12.502876 -37.931463 -4.6216796 -234.96039 0 1457100 -234.96045 -234.96045 0.63538531 -0.21272765 0.62803895 1.4908446 -234.96045 0 1457200 -234.96045 -234.96045 -0.46502943 -0.4844886 -0.18082547 -0.72977423 -234.96045 0 1457300 -234.96045 -234.96045 0.1990099 0.48747589 0.024216937 0.085336867 -234.96045 0 1457400 -234.96045 -234.96045 -0.0034753764 3.5043489e-05 0.0026172172 -0.01307839 -234.96045 0 1457484 -234.96045 -234.96045 0.011491004 -0.01432199 0.010930934 0.03786407 -234.96045 0 Loop time of 11.7211 on 1 procs for 550 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 = -234.959057097 -234.960447332 -234.960447332 Force two-norm initial, final = 0.575126 9.20531e-05 Force max component initial, final = 0.536804 8.26515e-05 Final line search alpha, max atom move = 1 8.26515e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.098 | 10.098 | 10.098 | 0.0 | 86.15 Neigh | 0.79436 | 0.79436 | 0.79436 | 0.0 | 6.78 Comm | 0.25114 | 0.25114 | 0.25114 | 0.0 | 2.14 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.01 Other | | 0.5761 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1457484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457484 -234.92358 -234.92358 39.668194 -53.209233 4.9594916 167.25432 -234.92358 0 1457500 -234.92413 -234.92413 2.4698271 4.4238967 -1.16437 4.1499547 -234.92413 0 1457600 -234.92424 -234.92424 -0.5193563 -1.0660052 0.58650066 -1.0785644 -234.92424 0 1457700 -234.92424 -234.92424 0.062761214 0.0016491075 0.26491688 -0.078282348 -234.92424 0 1457800 -234.92424 -234.92424 0.088670515 0.68850082 0.072971326 -0.4954606 -234.92424 0 1457900 -234.92424 -234.92424 -0.0094950476 -0.022461034 -0.0022961427 -0.003727966 -234.92424 0 1458000 -234.92424 -234.92424 -0.0046294332 0.0034204856 0.0025396107 -0.019848396 -234.92424 0 1458100 -234.92424 -234.92424 -7.4732563e-05 0.0028344956 -9.1180456e-05 -0.0029675128 -234.92424 0 1458200 -234.92424 -234.92424 1.0174002e-05 -0.00038543174 -0.000101203 0.00051715676 -234.92424 0 1458300 -234.92424 -234.92424 -9.6690305e-08 -1.3537936e-07 -1.0609298e-07 -4.8598571e-08 -234.92424 0 1458400 -234.92424 -234.92424 -8.3585749e-10 -3.3507011e-10 -1.579458e-10 -2.0145566e-09 -234.92424 0 1458500 -234.92424 -234.92424 5.3705876e-10 1.1112908e-09 -5.6857213e-10 1.0684576e-09 -234.92424 0 1458577 -234.92424 -234.92424 3.0244561e-10 3.0448387e-09 2.5011714e-09 -4.6386733e-09 -234.92424 0 Loop time of 22.4282 on 1 procs for 1093 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 = -234.923583803 -234.924241407 -234.924241407 Force two-norm initial, final = 0.392085 1.3347e-11 Force max component initial, final = 0.365174 1.01276e-11 Final line search alpha, max atom move = 1 1.01276e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.266 | 20.266 | 20.266 | 0.0 | 90.36 Neigh | 0.59719 | 0.59719 | 0.59719 | 0.0 | 2.66 Comm | 0.49439 | 0.49439 | 0.49439 | 0.0 | 2.20 Output | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.00 Modify | 0.003274 | 0.003274 | 0.003274 | 0.0 | 0.01 Other | | 1.067 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1458577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458577 -234.90509 -234.90509 21.124322 -27.799538 3.0870565 88.085448 -234.90509 0 1458600 -234.90525 -234.90525 -2.0386027 3.807327 -2.38341 -7.5397252 -234.90525 0 1458700 -234.90527 -234.90527 0.95595538 0.92385194 1.1771843 0.76682992 -234.90527 0 1458800 -234.90527 -234.90527 -0.0406323 0.55095175 0.1213635 -0.79421216 -234.90527 0 1458900 -234.90527 -234.90527 0.46443028 0.10961824 0.13093551 1.1527371 -234.90527 0 1459000 -234.90528 -234.90528 -0.085314247 -0.13501694 -0.094595714 -0.02633009 -234.90528 0 1459100 -234.90528 -234.90528 0.14802156 0.20493009 0.21021545 0.028919143 -234.90528 0 1459200 -234.90528 -234.90528 -0.0027845575 0.01236817 -0.010868883 -0.00985296 -234.90528 0 1459300 -234.90528 -234.90528 0.027862599 0.030937548 0.035246932 0.017403317 -234.90528 0 1459400 -234.90528 -234.90528 -0.0015731614 -0.0011274511 -0.0014607611 -0.002131272 -234.90528 0 1459500 -234.90528 -234.90528 0.0004461946 -0.00043180417 -0.00015694294 0.0019273309 -234.90528 0 1459600 -234.90528 -234.90528 -8.9726696e-06 -3.9391132e-05 4.22371e-05 -2.9763977e-05 -234.90528 0 1459700 -234.90528 -234.90528 3.9577858e-07 2.4410742e-07 5.6520915e-07 3.7801918e-07 -234.90528 0 1459800 -234.90528 -234.90528 6.95483e-09 1.1226594e-08 -1.3432266e-08 2.3070162e-08 -234.90528 0 1459864 -234.90528 -234.90528 1.1077104e-09 7.1180769e-10 1.2857876e-09 1.325536e-09 -234.90528 0 Loop time of 25.9403 on 1 procs for 1287 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 = -234.905086081 -234.905275239 -234.905275239 Force two-norm initial, final = 0.206537 8.62257e-12 Force max component initial, final = 0.192346 2.89444e-12 Final line search alpha, max atom move = 1 2.89444e-12 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.836 | 23.836 | 23.836 | 0.0 | 91.89 Neigh | 0.13937 | 0.13937 | 0.13937 | 0.0 | 0.54 Comm | 0.50054 | 0.50054 | 0.50054 | 0.0 | 1.93 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.00 Modify | 0.056809 | 0.056809 | 0.056809 | 0.0 | 0.22 Other | | 1.407 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459864 -234.90372 -234.90372 1.7253339 -2.4886031 0.56627173 7.0983329 -234.90372 0 1459900 -234.90373 -234.90373 -0.22918629 -0.28759778 0.54872428 -0.94868539 -234.90373 0 1460000 -234.90374 -234.90374 0.0062572844 0.13563545 0.4245664 -0.54143 -234.90374 0 1460100 -234.90374 -234.90374 0.22478041 -0.042421852 0.25371234 0.46305074 -234.90374 0 1460200 -234.90374 -234.90374 -0.28886265 -0.24710836 -0.37007206 -0.24940754 -234.90374 0 1460300 -234.90374 -234.90374 0.015948115 0.042613271 -0.025511607 0.030742679 -234.90374 0 1460400 -234.90374 -234.90374 0.020725147 0.03302443 0.010699423 0.018451589 -234.90374 0 1460500 -234.90374 -234.90374 0.0008216787 0.004975858 -0.0011949223 -0.0013158996 -234.90374 0 1460600 -234.90374 -234.90374 -7.7711743e-06 0.00031438464 -0.00024820621 -8.9491961e-05 -234.90374 0 1460700 -234.90374 -234.90374 -4.2346646e-07 -3.5438647e-07 -2.1442352e-08 -8.9457055e-07 -234.90374 0 1460800 -234.90374 -234.90374 7.5858136e-09 2.313448e-10 1.4246859e-08 8.2792368e-09 -234.90374 0 1460805 -234.90374 -234.90374 -8.9786322e-10 -3.4542273e-10 7.0678293e-10 -3.0549499e-09 -234.90374 0 Loop time of 18.3143 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.903723346 -234.903736067 -234.903736067 Force two-norm initial, final = 0.0200473 1.49352e-11 Force max component initial, final = 0.0155012 6.67133e-12 Final line search alpha, max atom move = 1 6.67133e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.808 | 16.808 | 16.808 | 0.0 | 91.78 Neigh | 0.059766 | 0.059766 | 0.059766 | 0.0 | 0.33 Comm | 0.42036 | 0.42036 | 0.42036 | 0.0 | 2.30 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0028052 | 0.0028052 | 0.0028052 | 0.0 | 0.02 Other | | 1.022 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460805 -234.91951 -234.91951 -17.224952 22.640733 -2.1462889 -72.1693 -234.91951 0 1460900 -234.91964 -234.91964 0.29471834 0.20665675 0.30496003 0.37253824 -234.91964 0 1461000 -234.91964 -234.91964 -0.10569473 -0.20288395 0.047770989 -0.16197124 -234.91964 0 1461100 -234.91964 -234.91964 -0.009378362 -0.031083079 0.0052088823 -0.0022608889 -234.91964 0 1461200 -234.91964 -234.91964 -0.00021161394 -0.00076716875 0.00029941661 -0.0001670897 -234.91964 0 1461286 -234.91964 -234.91964 0.00010089731 0.00034186592 5.6008967e-05 -9.5182954e-05 -234.91964 0 Loop time of 9.57507 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 = -234.919506709 -234.919640912 -234.919640912 Force two-norm initial, final = 0.169242 8.44285e-07 Force max component initial, final = 0.157603 7.46502e-07 Final line search alpha, max atom move = 1 7.46502e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6758 | 8.6758 | 8.6758 | 0.0 | 90.61 Neigh | 0.24253 | 0.24253 | 0.24253 | 0.0 | 2.53 Comm | 0.18768 | 0.18768 | 0.18768 | 0.0 | 1.96 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.01773 | 0.01773 | 0.01773 | 0.0 | 0.19 Other | | 0.4511 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461286 -234.95228 -234.95228 -35.420156 47.351621 -3.9229524 -149.68913 -234.95228 0 1461300 -234.95272 -234.95272 -4.2113318 -8.1140592 0.94547109 -5.4654072 -234.95272 0 1461400 -234.95282 -234.95282 0.17040046 0.66685209 -2.1812943 2.0256436 -234.95282 0 1461500 -234.95282 -234.95282 -0.068280129 -0.062579111 -0.47803771 0.33577643 -234.95282 0 1461600 -234.95282 -234.95282 -0.055086952 -0.78095189 -0.064762324 0.68045336 -234.95282 0 1461700 -234.95282 -234.95282 0.057060445 0.12301478 0.17130709 -0.12314054 -234.95282 0 1461800 -234.95282 -234.95282 -0.0034517093 -0.0041348205 -0.0028176972 -0.0034026102 -234.95282 0 1461900 -234.95282 -234.95282 -1.9200158e-06 -0.00019247067 4.9616044e-05 0.00013709458 -234.95282 0 1462000 -234.95282 -234.95282 -6.3485635e-07 -9.3389331e-07 -3.2583775e-07 -6.4483801e-07 -234.95282 0 1462100 -234.95282 -234.95282 1.3725639e-09 -1.5142005e-08 1.2480893e-08 6.7788039e-09 -234.95282 0 1462148 -234.95282 -234.95282 -1.4058729e-08 -2.2424356e-08 -1.275867e-08 -6.9931601e-09 -234.95282 0 Loop time of 17.1014 on 1 procs for 862 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.95227833 -234.95281991 -234.95281991 Force two-norm initial, final = 0.350641 5.88185e-11 Force max component initial, final = 0.326871 4.89589e-11 Final line search alpha, max atom move = 1 4.89589e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.42 | 15.42 | 15.42 | 0.0 | 90.17 Neigh | 0.47135 | 0.47135 | 0.47135 | 0.0 | 2.76 Comm | 0.36642 | 0.36642 | 0.36642 | 0.0 | 2.14 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.11 Other | | 0.825 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1462148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462148 -235.00169 -235.00169 -53.720693 68.807358 -7.263634 -222.7058 -235.00169 0 1462200 -235.00282 -235.00282 -0.68668318 -4.1150295 3.0891191 -1.0341391 -235.00282 0 1462300 -235.0029 -235.0029 0.3154577 -0.2695762 0.97166572 0.24428358 -235.0029 0 1462400 -235.0029 -235.0029 0.65420268 0.055529996 0.19146628 1.7156118 -235.0029 0 1462500 -235.0029 -235.0029 -0.084588048 -0.25321819 0.033989538 -0.034535488 -235.0029 0 1462600 -235.0029 -235.0029 0.02289608 0.012902604 -0.04671262 0.10249826 -235.0029 0 1462700 -235.0029 -235.0029 0.016626731 -0.035057167 0.19344254 -0.10850518 -235.0029 0 1462800 -235.0029 -235.0029 -0.012360899 -0.095817559 -0.1226033 0.18133816 -235.0029 0 1462900 -235.0029 -235.0029 0.091100608 -0.0045679254 0.10637137 0.17149838 -235.0029 0 1463000 -235.0029 -235.0029 0.00048220858 0.00074735342 -0.00019923233 0.00089850466 -235.0029 0 1463100 -235.0029 -235.0029 0.0021069994 0.001389571 0.0037518698 0.0011795575 -235.0029 0 1463200 -235.0029 -235.0029 1.145459e-06 -8.1553891e-06 1.1914265e-05 -3.2249926e-07 -235.0029 0 1463279 -235.0029 -235.0029 -1.287168e-08 -1.5978091e-08 -1.0959537e-08 -1.1677412e-08 -235.0029 0 Loop time of 22.384 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.001693791 -235.002900468 -235.002900468 Force two-norm initial, final = 0.520625 7.52377e-11 Force max component initial, final = 0.486257 3.48776e-11 Final line search alpha, max atom move = 1 3.48776e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.911 | 19.911 | 19.911 | 0.0 | 88.95 Neigh | 0.52951 | 0.52951 | 0.52951 | 0.0 | 2.37 Comm | 0.56703 | 0.56703 | 0.56703 | 0.0 | 2.53 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.019187 | 0.019187 | 0.019187 | 0.0 | 0.09 Other | | 1.357 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1463279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463279 -235.06707 -235.06707 -70.962005 87.692938 -8.7632232 -291.81573 -235.06707 0 1463300 -235.06887 -235.06887 -73.359575 -41.260937 -94.870915 -83.946873 -235.06887 0 1463400 -235.06914 -235.06914 -1.3915048 0.37865608 -4.3518 -0.20137058 -235.06914 0 1463500 -235.06915 -235.06915 0.29538766 0.40425008 0.098279114 0.38363379 -235.06915 0 1463600 -235.06915 -235.06915 0.20041612 0.97686964 -0.55242507 0.17680378 -235.06915 0 1463700 -235.06915 -235.06915 -0.11319162 -0.14739361 -0.016299216 -0.17588204 -235.06915 0 1463800 -235.06915 -235.06915 -0.08580814 -0.22970177 -0.021332178 -0.006390471 -235.06915 0 1463900 -235.06915 -235.06915 -0.004064077 -0.0046847582 -0.0048708426 -0.0026366303 -235.06915 0 1464000 -235.06915 -235.06915 -0.0032293408 -0.0031054369 -0.0032298053 -0.0033527802 -235.06915 0 1464100 -235.06915 -235.06915 -6.2446946e-08 2.0402592e-06 -7.5058112e-07 -1.4770189e-06 -235.06915 0 1464200 -235.06915 -235.06915 1.6495581e-09 9.2705507e-08 3.2567274e-08 -1.2032411e-07 -235.06915 0 1464227 -235.06915 -235.06915 -3.7408551e-09 -6.759604e-10 5.3203959e-09 -1.5867001e-08 -235.06915 0 Loop time of 19.1972 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.067071941 -235.069152426 -235.069152426 Force two-norm initial, final = 0.680401 3.93819e-11 Force max component initial, final = 0.637038 3.46397e-11 Final line search alpha, max atom move = 1 3.46397e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.006 | 17.006 | 17.006 | 0.0 | 88.59 Neigh | 0.7194 | 0.7194 | 0.7194 | 0.0 | 3.75 Comm | 0.44288 | 0.44288 | 0.44288 | 0.0 | 2.31 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.019002 | 0.019002 | 0.019002 | 0.0 | 0.10 Other | | 1.009 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1464227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464227 -235.14725 -235.14725 -84.128065 104.96604 -8.3582359 -348.992 -235.14725 0 1464300 -235.15019 -235.15019 -5.04974 6.476311 0.17590277 -21.801434 -235.15019 0 1464400 -235.1503 -235.1503 -0.90294163 -0.1687358 -2.6525093 0.11242025 -235.1503 0 1464500 -235.1503 -235.1503 1.1208692 0.92916496 1.2782028 1.1552399 -235.1503 0 1464600 -235.1503 -235.1503 -0.59247302 0.66345617 -0.97298816 -1.4678871 -235.1503 0 1464700 -235.1503 -235.1503 -0.0019657945 -0.026365182 -0.014883519 0.035351318 -235.1503 0 1464800 -235.1503 -235.1503 -0.0010228853 -0.00077164816 -0.00044072086 -0.001856287 -235.1503 0 1464862 -235.1503 -235.1503 0.0003745373 0.00062255957 0.00027907481 0.00022197753 -235.1503 0 Loop time of 13.3217 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.147246331 -235.150302309 -235.150302309 Force two-norm initial, final = 0.813892 1.89857e-06 Force max component initial, final = 0.761677 1.35817e-06 Final line search alpha, max atom move = 1 1.35817e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.475 | 11.475 | 11.475 | 0.0 | 86.14 Neigh | 0.95411 | 0.95411 | 0.95411 | 0.0 | 7.16 Comm | 0.25829 | 0.25829 | 0.25829 | 0.0 | 1.94 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.01 Other | | 0.632 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 128 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 : 1464862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464862 -235.24031 -235.24031 -96.540626 115.69329 -7.4094789 -397.90569 -235.24031 0 1464900 -235.24398 -235.24398 13.010856 6.5166472 15.862059 16.653863 -235.24398 0 1465000 -235.24435 -235.24435 4.016158 5.8443175 0.43071213 5.7734443 -235.24435 0 1465100 -235.24436 -235.24436 -0.22049896 1.5118605 -0.77369883 -1.3996586 -235.24436 0 1465200 -235.24436 -235.24436 0.47679974 0.65269403 0.44056674 0.33713845 -235.24436 0 1465300 -235.24436 -235.24436 -0.0070703153 -0.00090811021 -0.026798099 0.006495263 -235.24436 0 1465400 -235.24436 -235.24436 -0.011325574 -0.018124339 6.4810674e-05 -0.015917193 -235.24436 0 1465500 -235.24436 -235.24436 0.0039049957 0.005450623 0.0026280653 0.0036362988 -235.24436 0 1465600 -235.24436 -235.24436 -1.0808671e-05 -3.513401e-05 -1.5774148e-05 1.8482146e-05 -235.24436 0 1465700 -235.24436 -235.24436 -7.4236207e-08 9.7676177e-07 -9.6908933e-07 -2.3038106e-07 -235.24436 0 1465722 -235.24436 -235.24436 -7.9853408e-10 -1.0031913e-08 -2.1448159e-09 9.7811269e-09 -235.24436 0 Loop time of 17.5765 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240308933 -235.244362998 -235.244362998 Force two-norm initial, final = 0.925468 8.62504e-11 Force max component initial, final = 0.868193 2.18781e-11 Final line search alpha, max atom move = 1 2.18781e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.581 | 15.581 | 15.581 | 0.0 | 88.65 Neigh | 0.72097 | 0.72097 | 0.72097 | 0.0 | 4.10 Comm | 0.33925 | 0.33925 | 0.33925 | 0.0 | 1.93 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0187 | 0.0187 | 0.0187 | 0.0 | 0.11 Other | | 0.9159 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465722 -235.34346 -235.34346 -104.21029 121.66853 -3.9414062 -430.358 -235.34346 0 1465800 -235.34822 -235.34822 6.7560391 1.9879277 6.9646044 11.315585 -235.34822 0 1465900 -235.34833 -235.34833 1.1372281 5.1587151 -2.645295 0.89826412 -235.34833 0 1466000 -235.34833 -235.34833 0.2285441 0.27388353 0.15488758 0.2568612 -235.34833 0 1466100 -235.34833 -235.34833 0.11021509 0.071412356 0.33581499 -0.076582072 -235.34833 0 1466200 -235.34833 -235.34833 0.054628286 0.023288252 0.05160516 0.088991445 -235.34833 0 1466300 -235.34833 -235.34833 -0.0084508067 -0.0079791254 0.0012017547 -0.01857505 -235.34833 0 1466400 -235.34833 -235.34833 -0.010117501 0.00051223449 -0.0040923243 -0.026772412 -235.34833 0 1466429 -235.34833 -235.34833 0.0016602039 0.00089208686 0.0017015456 0.0023869791 -235.34833 0 Loop time of 14.6526 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343461385 -235.348333169 -235.348333169 Force two-norm initial, final = 0.999023 1.24729e-05 Force max component initial, final = 0.938709 5.20715e-06 Final line search alpha, max atom move = 1 5.20715e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 85.64 Neigh | 0.84037 | 0.84037 | 0.84037 | 0.0 | 5.74 Comm | 0.31582 | 0.31582 | 0.31582 | 0.0 | 2.16 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017724 | 0.0017724 | 0.0017724 | 0.0 | 0.01 Other | | 0.9456 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466429 -235.45253 -235.45253 -108.65366 118.41547 1.3555847 -445.73205 -235.45253 0 1466500 -235.45771 -235.45771 -3.0896516 13.780775 -25.404998 2.3552678 -235.45771 0 1466600 -235.45786 -235.45786 0.64604409 -1.1911128 3.1944621 -0.065217025 -235.45786 0 1466700 -235.45787 -235.45787 0.32166 -1.5700935 -0.11290148 2.647975 -235.45787 0 1466800 -235.45787 -235.45787 -0.041214322 0.034349624 -0.08517811 -0.072814481 -235.45787 0 1466900 -235.45787 -235.45787 0.087773575 0.089894551 0.18630458 -0.012878409 -235.45787 0 1467000 -235.45787 -235.45787 -0.020069019 -0.12372414 0.0090393528 0.054477731 -235.45787 0 1467100 -235.45787 -235.45787 -0.011637755 -0.022794221 0.033526617 -0.04564566 -235.45787 0 1467200 -235.45787 -235.45787 0.10509493 0.063268653 0.1145142 0.13750195 -235.45787 0 1467300 -235.45787 -235.45787 0.00076269465 0.00012012197 0.0013547645 0.0008131975 -235.45787 0 1467400 -235.45787 -235.45787 3.4786589e-05 5.0973659e-05 2.5391817e-05 2.7994291e-05 -235.45787 0 1467500 -235.45787 -235.45787 5.7547397e-07 -1.4677138e-06 -8.0784085e-07 4.0019765e-06 -235.45787 0 1467591 -235.45787 -235.45787 -7.147839e-10 3.495031e-09 -1.0848857e-08 5.2094741e-09 -235.45787 0 Loop time of 23.5715 on 1 procs for 1162 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452525669 -235.457867339 -235.457867339 Force two-norm initial, final = 1.03051 2.93711e-11 Force max component initial, final = 0.971922 2.36501e-11 Final line search alpha, max atom move = 1 2.36501e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 88.94 Neigh | 0.87342 | 0.87342 | 0.87342 | 0.0 | 3.71 Comm | 0.564 | 0.564 | 0.564 | 0.0 | 2.39 Output | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.00 Modify | 0.0034623 | 0.0034623 | 0.0034623 | 0.0 | 0.01 Other | | 1.166 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1467591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467591 -235.56184 -235.56184 -106.65586 106.81711 9.5371771 -436.32187 -235.56184 0 1467600 -235.56544 -235.56544 -48.303923 -235.89675 79.743083 11.241902 -235.56544 0 1467700 -235.56707 -235.56707 -0.59539249 5.9325091 -1.7632529 -5.9554337 -235.56707 0 1467800 -235.56709 -235.56709 -0.26438359 -0.030162214 -0.12598085 -0.63700772 -235.56709 0 1467900 -235.56709 -235.56709 -0.042155173 0.47419374 -0.078552947 -0.52210631 -235.56709 0 1468000 -235.56709 -235.56709 0.029532433 -0.016269551 0.049119866 0.055746985 -235.56709 0 1468100 -235.56709 -235.56709 -0.026988867 0.011015435 -0.043077414 -0.048904623 -235.56709 0 1468200 -235.56709 -235.56709 0.00043428995 0.00011780174 0.00076352636 0.00042154176 -235.56709 0 1468300 -235.56709 -235.56709 -2.141397e-06 0.00035156052 -0.00035470494 -3.279771e-06 -235.56709 0 1468400 -235.56709 -235.56709 2.2761157e-09 -2.2484171e-08 1.3721892e-08 1.5590627e-08 -235.56709 0 1468500 -235.56709 -235.56709 1.000229e-09 -4.2152035e-10 4.6740076e-09 -1.2518002e-09 -235.56709 0 1468521 -235.56709 -235.56709 -8.2932054e-10 -1.7397755e-09 1.1863029e-09 -1.934489e-09 -235.56709 0 Loop time of 18.87 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.561836346 -235.567090968 -235.567090968 Force two-norm initial, final = 1.00447 7.7891e-12 Force max component initial, final = 0.951087 4.21743e-12 Final line search alpha, max atom move = 1 4.21743e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.674 | 16.674 | 16.674 | 0.0 | 88.36 Neigh | 0.65832 | 0.65832 | 0.65832 | 0.0 | 3.49 Comm | 0.51455 | 0.51455 | 0.51455 | 0.0 | 2.73 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.00 Modify | 0.0026202 | 0.0026202 | 0.0026202 | 0.0 | 0.01 Other | | 1.02 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1468521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468521 -235.66417 -235.66417 -99.147926 83.610696 20.096863 -401.15134 -235.66417 0 1468600 -235.66861 -235.66861 0.91586247 -10.422336 -3.0673192 16.237243 -235.66861 0 1468700 -235.66869 -235.66869 -0.30230288 -0.26102668 -1.8551882 1.2093062 -235.66869 0 1468800 -235.66869 -235.66869 0.090944312 0.34656538 -0.6458582 0.57212575 -235.66869 0 1468900 -235.6687 -235.6687 0.41671368 -0.0035456384 0.43439925 0.81928742 -235.6687 0 1469000 -235.6687 -235.6687 -0.10995418 -0.016374821 -0.38140762 0.067919904 -235.6687 0 1469100 -235.6687 -235.6687 -0.031702094 0.014857207 0.018052941 -0.12801643 -235.6687 0 1469200 -235.6687 -235.6687 0.039241417 0.057980616 0.02306285 0.036680785 -235.6687 0 1469300 -235.6687 -235.6687 -0.0043902602 -0.002050984 -0.0072007749 -0.0039190217 -235.6687 0 1469321 -235.6687 -235.6687 9.0480258e-05 0.00085638361 -0.00011137395 -0.00047356889 -235.6687 0 Loop time of 16.623 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.664173804 -235.668695435 -235.668695435 Force two-norm initial, final = 0.917665 4.63545e-06 Force max component initial, final = 0.874146 1.86523e-06 Final line search alpha, max atom move = 1 1.86523e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.376 | 14.376 | 14.376 | 0.0 | 86.48 Neigh | 0.85861 | 0.85861 | 0.85861 | 0.0 | 5.17 Comm | 0.3046 | 0.3046 | 0.3046 | 0.0 | 1.83 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.11 Other | | 1.065 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 127 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 : 1469321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469321 -235.75127 -235.75127 -83.464982 50.336402 34.748571 -335.47992 -235.75127 0 1469400 -235.75438 -235.75438 -1.3817945 2.0209723 -2.5850826 -3.5812733 -235.75438 0 1469500 -235.75449 -235.75449 1.7018355 2.537139 -0.40437628 2.9727437 -235.75449 0 1469600 -235.75449 -235.75449 -0.71058264 0.44869864 -1.0623434 -1.5181031 -235.75449 0 1469700 -235.75449 -235.75449 -0.016480562 0.040214967 -0.034621392 -0.055035259 -235.75449 0 1469800 -235.75449 -235.75449 0.5679708 0.54015186 0.2311033 0.93265724 -235.75449 0 1469900 -235.75449 -235.75449 -0.12335108 -0.19423738 -0.085296117 -0.090519754 -235.75449 0 1470000 -235.75449 -235.75449 -0.071549952 -0.048811844 -0.1150305 -0.050807513 -235.75449 0 1470100 -235.7545 -235.7545 -0.029647632 -0.051111076 -0.034077759 -0.0037540619 -235.7545 0 1470200 -235.7545 -235.7545 -0.022219356 -0.022295389 -0.08582834 0.041465661 -235.7545 0 1470300 -235.7545 -235.7545 -0.061187235 -0.078223137 -0.050727647 -0.054610922 -235.7545 0 1470400 -235.7545 -235.7545 0.0015712647 -0.0053642982 0.002657829 0.0074202632 -235.7545 0 1470500 -235.7545 -235.7545 -0.00013670093 -0.00020014407 -0.00012452202 -8.5436699e-05 -235.7545 0 1470600 -235.7545 -235.7545 1.2573653e-05 1.2005639e-05 1.2476607e-05 1.3238712e-05 -235.7545 0 1470700 -235.7545 -235.7545 -2.2518475e-07 2.2228195e-07 -2.5241432e-07 -6.4542189e-07 -235.7545 0 1470800 -235.7545 -235.7545 -5.2444214e-09 1.584851e-09 -4.3263541e-09 -1.2991761e-08 -235.7545 0 1470883 -235.7545 -235.7545 9.8933179e-10 3.1898473e-09 -4.1475417e-11 -1.8037649e-10 -235.7545 0 Loop time of 31.8167 on 1 procs for 1562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.751273587 -235.754495019 -235.754495019 Force two-norm initial, final = 0.763264 7.52449e-12 Force max component initial, final = 0.730835 6.94638e-12 Final line search alpha, max atom move = 1 6.94638e-12 Iterations, force evaluations = 1562 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.114 | 28.114 | 28.114 | 0.0 | 88.36 Neigh | 1.198 | 1.198 | 1.198 | 0.0 | 3.77 Comm | 0.76733 | 0.76733 | 0.76733 | 0.0 | 2.41 Output | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.00 Modify | 0.0047619 | 0.0047619 | 0.0047619 | 0.0 | 0.01 Other | | 1.732 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 167 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 : 1470883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470883 -235.81507 -235.81507 -60.505806 8.1469255 51.847802 -241.51214 -235.81507 0 1470900 -235.81653 -235.81653 -5.7598979 -15.992134 3.530763 -4.8183223 -235.81653 0 1471000 -235.81676 -235.81676 -2.8834649 -2.2331628 -2.7790644 -3.6381676 -235.81676 0 1471100 -235.81678 -235.81678 -0.74204773 0.19917846 -0.49581934 -1.9295023 -235.81678 0 1471200 -235.81678 -235.81678 -0.46010839 -0.47557365 -0.27796468 -0.62678683 -235.81678 0 1471300 -235.81678 -235.81678 0.011678943 0.010338856 0.0010708798 0.023627093 -235.81678 0 1471400 -235.81678 -235.81678 0.0004140609 -0.00070262267 0.0022570528 -0.00031224746 -235.81678 0 1471500 -235.81678 -235.81678 3.3148758e-05 3.9061246e-05 2.0474619e-05 3.991041e-05 -235.81678 0 1471600 -235.81678 -235.81678 -1.2616062e-07 -1.7059661e-06 -1.4547629e-07 1.4729605e-06 -235.81678 0 1471683 -235.81678 -235.81678 -6.0795815e-09 -5.3520959e-09 -7.9428994e-10 -1.2092359e-08 -235.81678 0 Loop time of 16.3442 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815070374 -235.816776515 -235.816776515 Force two-norm initial, final = 0.553348 2.97163e-11 Force max component initial, final = 0.526008 2.63399e-11 Final line search alpha, max atom move = 1 2.63399e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 88.71 Neigh | 0.64042 | 0.64042 | 0.64042 | 0.0 | 3.92 Comm | 0.31701 | 0.31701 | 0.31701 | 0.0 | 1.94 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.01 Other | | 0.8847 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471683 -235.84951 -235.84951 -33.105062 -39.534278 69.036281 -128.81719 -235.84951 0 1471700 -235.84995 -235.84995 -2.7304673 -3.3092407 -4.169774 -0.71238715 -235.84995 0 1471800 -235.85002 -235.85002 0.9443141 0.42723048 4.6734863 -2.2677745 -235.85002 0 1471900 -235.85002 -235.85002 -1.053009 -1.040124 -1.0129625 -1.1059404 -235.85002 0 1472000 -235.85002 -235.85002 -0.73374798 -0.41953779 -0.99176281 -0.78994334 -235.85002 0 1472100 -235.85002 -235.85002 0.076550902 0.039064568 0.11550404 0.075084099 -235.85002 0 1472200 -235.85002 -235.85002 0.07804701 0.09198162 0.05409854 0.08806087 -235.85002 0 1472300 -235.85002 -235.85002 0.025577717 0.021617616 0.044823023 0.010292514 -235.85002 0 1472400 -235.85002 -235.85002 0.013897243 0.028211154 -0.0077514637 0.021232037 -235.85002 0 1472500 -235.85002 -235.85002 -0.038799812 -0.031629563 -0.074319105 -0.010450767 -235.85002 0 1472522 -235.85002 -235.85002 0.0046075105 -0.015615236 0.029219696 0.0002180714 -235.85002 0 Loop time of 16.6401 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.849508608 -235.850024605 -235.850024605 Force two-norm initial, final = 0.337146 7.93706e-05 Force max component initial, final = 0.280516 6.36175e-05 Final line search alpha, max atom move = 1 6.36175e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.965 | 14.965 | 14.965 | 0.0 | 89.93 Neigh | 0.32948 | 0.32948 | 0.32948 | 0.0 | 1.98 Comm | 0.31749 | 0.31749 | 0.31749 | 0.0 | 1.91 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.018402 | 0.018402 | 0.018402 | 0.0 | 0.11 Other | | 1.01 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1472522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472522 -235.85245 -235.85245 -2.3269732 -84.607726 85.066344 -7.4395367 -235.85245 0 1472600 -235.85251 -235.85251 0.067081144 0.54798054 -0.31724554 -0.029491568 -235.85251 0 1472700 -235.85251 -235.85251 -0.31660455 -0.16767631 0.47376788 -1.2559052 -235.85251 0 1472800 -235.85251 -235.85251 0.049095641 0.19251414 -0.47239117 0.42716396 -235.85251 0 1472900 -235.85251 -235.85251 0.050274222 0.064809825 0.0066213322 0.079391508 -235.85251 0 1473000 -235.85251 -235.85251 -0.034659989 -0.060612173 -0.0037723302 -0.039595464 -235.85251 0 1473100 -235.85251 -235.85251 0.02200526 0.016463049 0.037720593 0.011832136 -235.85251 0 1473200 -235.85251 -235.85251 0.0008848988 -0.0029040303 0.003577197 0.0019815297 -235.85251 0 1473299 -235.85251 -235.85251 1.2947084e-07 2.5167944e-07 -1.1078765e-07 2.4752073e-07 -235.85251 0 Loop time of 15.3749 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.852449255 -235.852510681 -235.852510681 Force two-norm initial, final = 0.262398 1.73589e-08 Force max component initial, final = 0.185227 3.76351e-09 Final line search alpha, max atom move = 1 3.76351e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.905 | 13.905 | 13.905 | 0.0 | 90.44 Neigh | 0.16415 | 0.16415 | 0.16415 | 0.0 | 1.07 Comm | 0.35191 | 0.35191 | 0.35191 | 0.0 | 2.29 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.018623 | 0.018623 | 0.018623 | 0.0 | 0.12 Other | | 0.9348 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1473299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473299 -235.8264 -235.8264 25.224011 -125.26529 95.945668 104.99165 -235.8264 0 1473300 -235.82646 -235.82646 -27.833844 -30.447162 -9.0846421 -43.969727 -235.82646 0 1473400 -235.82678 -235.82678 -0.74787789 -0.63956608 -0.76685942 -0.83720817 -235.82678 0 1473500 -235.82678 -235.82678 -0.29663273 -0.48065262 -0.32136373 -0.087881853 -235.82678 0 1473600 -235.82678 -235.82678 0.21421604 0.29535912 -0.14408882 0.49137782 -235.82678 0 1473700 -235.82678 -235.82678 0.034083812 0.037588147 0.038503018 0.026160271 -235.82678 0 1473800 -235.82678 -235.82678 5.2770449e-05 5.3004395e-05 2.2826685e-05 8.2480268e-05 -235.82678 0 1473852 -235.82678 -235.82678 2.6682574e-05 2.3294662e-05 3.3071622e-05 2.3681439e-05 -235.82678 0 Loop time of 11.1704 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.826401074 -235.826782981 -235.826782981 Force two-norm initial, final = 0.4167 1.0468e-07 Force max component initial, final = 0.272757 7.20029e-08 Final line search alpha, max atom move = 1 7.20029e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9996 | 9.9996 | 9.9996 | 0.0 | 89.52 Neigh | 0.35719 | 0.35719 | 0.35719 | 0.0 | 3.20 Comm | 0.18722 | 0.18722 | 0.18722 | 0.0 | 1.68 Output | 0.016585 | 0.016585 | 0.016585 | 0.0 | 0.15 Modify | 0.017781 | 0.017781 | 0.017781 | 0.0 | 0.16 Other | | 0.592 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 57 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473852 -235.7777 -235.7777 48.51292 -153.81934 102.6726 196.68551 -235.7777 0 1473900 -235.77877 -235.77877 -0.17920746 6.8376808 6.4495029 -13.824806 -235.77877 0 1474000 -235.77884 -235.77884 2.5466235 3.1178781 -0.16563414 4.6876265 -235.77884 0 1474100 -235.77884 -235.77884 -0.2044065 -0.2571034 0.13509441 -0.49121052 -235.77884 0 1474200 -235.77884 -235.77884 -0.17849179 0.024589165 0.024373187 -0.58443773 -235.77884 0 1474300 -235.77884 -235.77884 -0.038552378 -0.0012652337 -0.13366777 0.019275866 -235.77884 0 1474400 -235.77884 -235.77884 -0.00073075712 2.4970863e-05 0.00057830247 -0.0027955447 -235.77884 0 1474500 -235.77884 -235.77884 -0.00054852265 -0.00017304837 -0.0010621943 -0.00041032522 -235.77884 0 1474532 -235.77884 -235.77884 -0.00058456378 9.7503531e-05 -0.0015932445 -0.00025795039 -235.77884 0 Loop time of 13.9057 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 = -235.77770474 -235.77883822 -235.77883822 Force two-norm initial, final = 0.597102 3.62642e-06 Force max component initial, final = 0.428297 3.46917e-06 Final line search alpha, max atom move = 1 3.46917e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 87.75 Neigh | 0.63668 | 0.63668 | 0.63668 | 0.0 | 4.58 Comm | 0.22519 | 0.22519 | 0.22519 | 0.0 | 1.62 Output | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.12 Modify | 0.018172 | 0.018172 | 0.018172 | 0.0 | 0.13 Other | | 0.8066 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1474532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474532 -235.7146 -235.7146 64.347476 -168.25424 102.70998 258.58668 -235.7146 0 1474600 -235.71641 -235.71641 4.8938572 6.942043 1.2184323 6.5210963 -235.71641 0 1474700 -235.71645 -235.71645 -1.0042174 -1.9020048 -1.0574886 -0.05315891 -235.71645 0 1474800 -235.71645 -235.71645 -0.59499711 -0.7594496 -0.2506751 -0.77486662 -235.71645 0 1474900 -235.71645 -235.71645 -0.09121448 -0.054001771 -0.052325809 -0.16731586 -235.71645 0 1475000 -235.71645 -235.71645 0.021896366 -0.19151867 -0.15414914 0.41135691 -235.71645 0 1475100 -235.71645 -235.71645 0.0079647821 0.043920424 0.027707489 -0.047733567 -235.71645 0 1475200 -235.71645 -235.71645 -0.0070480277 -0.0044639475 -0.0052742415 -0.011405894 -235.71645 0 1475300 -235.71645 -235.71645 -4.0966608e-06 -4.1729454e-06 -4.871966e-06 -3.2450709e-06 -235.71645 0 1475400 -235.71645 -235.71645 -1.8109623e-09 4.6491683e-09 2.4609009e-09 -1.2542956e-08 -235.71645 0 1475500 -235.71645 -235.71645 -3.6655844e-08 -3.9900944e-08 -2.03284e-08 -4.9738189e-08 -235.71645 0 1475600 -235.71645 -235.71645 -2.3267443e-09 -1.4044172e-09 -1.5780115e-09 -3.9978043e-09 -235.71645 0 1475700 -235.71645 -235.71645 -1.018909e-08 -7.3121942e-09 -1.6143481e-08 -7.111596e-09 -235.71645 0 1475797 -235.71645 -235.71645 -9.951598e-10 -1.4517003e-09 1.228467e-10 -1.6566258e-09 -235.71645 0 Loop time of 25.1335 on 1 procs for 1265 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.714598804 -235.71645215 -235.71645215 Force two-norm initial, final = 0.721071 6.67431e-12 Force max component initial, final = 0.563159 3.60745e-12 Final line search alpha, max atom move = 1 3.60745e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.663 | 22.663 | 22.663 | 0.0 | 90.17 Neigh | 0.54446 | 0.54446 | 0.54446 | 0.0 | 2.17 Comm | 0.59822 | 0.59822 | 0.59822 | 0.0 | 2.38 Output | 0.016885 | 0.016885 | 0.016885 | 0.0 | 0.07 Modify | 0.0035067 | 0.0035067 | 0.0035067 | 0.0 | 0.01 Other | | 1.307 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475797 -235.64531 -235.64531 71.529828 -170.3252 96.646231 288.26845 -235.64531 0 1475800 -235.64561 -235.64561 -24.10467 -29.546046 -165.77137 123.00341 -235.64561 0 1475900 -235.64752 -235.64752 1.9855495 4.9064259 -1.2956529 2.3458755 -235.64752 0 1476000 -235.64754 -235.64754 0.47178188 0.19100565 0.21923069 1.0051093 -235.64754 0 1476100 -235.64754 -235.64754 0.24093826 -0.64372322 1.031024 0.33551401 -235.64754 0 1476200 -235.64754 -235.64754 -0.017898783 -0.040243082 -0.033094292 0.019641024 -235.64754 0 1476300 -235.64754 -235.64754 0.061962077 0.12251208 0.095567572 -0.032193427 -235.64754 0 1476400 -235.64754 -235.64754 -0.035954615 -0.073702121 -0.044484049 0.010322324 -235.64754 0 1476500 -235.64754 -235.64754 -0.0014913205 -0.0032254937 -0.001793861 0.00054539324 -235.64754 0 1476579 -235.64754 -235.64754 4.0330583e-09 3.1327698e-08 -1.3845053e-08 -5.3834696e-09 -235.64754 0 Loop time of 15.6498 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 = -235.64531102 -235.647541952 -235.647541952 Force two-norm initial, final = 0.773882 1.00679e-09 Force max component initial, final = 0.627905 2.27681e-10 Final line search alpha, max atom move = 1 2.27681e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 89.31 Neigh | 0.48499 | 0.48499 | 0.48499 | 0.0 | 3.10 Comm | 0.36419 | 0.36419 | 0.36419 | 0.0 | 2.33 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0022113 | 0.0022113 | 0.0022113 | 0.0 | 0.01 Other | | 0.8205 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476579 -235.57687 -235.57687 71.460866 -160.34113 87.039068 287.68466 -235.57687 0 1476600 -235.57884 -235.57884 -16.217483 15.468692 -38.66538 -25.455761 -235.57884 0 1476700 -235.57905 -235.57905 2.33237 -3.2880022 6.707071 3.5780412 -235.57905 0 1476800 -235.57905 -235.57905 0.25349199 0.55049861 0.00080353851 0.20917381 -235.57905 0 1476900 -235.57905 -235.57905 -0.22383443 -0.53144877 0.0092082135 -0.14926275 -235.57905 0 1477000 -235.57905 -235.57905 -0.23354141 0.050182463 -0.4533566 -0.29745009 -235.57905 0 1477100 -235.57905 -235.57905 0.17164915 0.13303356 0.14615126 0.23576261 -235.57905 0 1477169 -235.57905 -235.57905 -0.013203821 -0.011514588 -0.0030750486 -0.025021826 -235.57905 0 Loop time of 11.971 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 = -235.576867876 -235.57905497 -235.57905497 Force two-norm initial, final = 0.757138 6.94261e-05 Force max component initial, final = 0.626751 5.45075e-05 Final line search alpha, max atom move = 1 5.45075e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 87.23 Neigh | 0.58494 | 0.58494 | 0.58494 | 0.0 | 4.89 Comm | 0.35086 | 0.35086 | 0.35086 | 0.0 | 2.93 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.01 Other | | 0.5914 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477169 -235.5147 -235.5147 65.840866 -141.11224 73.788328 264.84651 -235.5147 0 1477200 -235.51636 -235.51636 -53.114669 -13.426828 -101.44405 -44.473127 -235.51636 0 1477300 -235.51651 -235.51651 -1.2764397 2.3930854 -5.9674468 -0.25495762 -235.51651 0 1477400 -235.51652 -235.51652 -0.29480307 0.5931183 -2.0158205 0.53829299 -235.51652 0 1477500 -235.51652 -235.51652 -0.24021342 -0.47305855 -0.36060465 0.11302294 -235.51652 0 1477600 -235.51652 -235.51652 -0.00068715237 -0.017445973 0.0070429174 0.0083415982 -235.51652 0 1477700 -235.51652 -235.51652 7.5555415e-07 3.745425e-06 -1.9341377e-06 4.5537514e-07 -235.51652 0 1477796 -235.51652 -235.51652 -5.3808279e-07 -1.3696735e-06 -4.3913066e-08 -2.0066181e-07 -235.51652 0 Loop time of 12.7658 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.514703014 -235.516518747 -235.516518747 Force two-norm initial, final = 0.687169 3.09931e-09 Force max component initial, final = 0.577113 2.98573e-09 Final line search alpha, max atom move = 1 2.98573e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.044 | 11.044 | 11.044 | 0.0 | 86.51 Neigh | 0.63824 | 0.63824 | 0.63824 | 0.0 | 5.00 Comm | 0.2902 | 0.2902 | 0.2902 | 0.0 | 2.27 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 0.7912 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1477796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477796 -235.46274 -235.46274 55.580036 -115.60073 58.837458 223.50338 -235.46274 0 1477800 -235.46347 -235.46347 -184.47145 -159.11687 -315.79083 -78.506644 -235.46347 0 1477900 -235.464 -235.464 -2.6963561 -3.6792752 -4.6530743 0.24328117 -235.464 0 1478000 -235.46401 -235.46401 0.3726146 1.3830535 -0.89201092 0.62680126 -235.46401 0 1478100 -235.46401 -235.46401 0.98693872 1.7342629 0.36091923 0.86563401 -235.46401 0 1478200 -235.46401 -235.46401 -0.16097287 -0.31240769 -0.24271331 0.072202402 -235.46401 0 1478300 -235.46401 -235.46401 0.12460515 0.0306061 0.13840999 0.20479938 -235.46401 0 1478400 -235.46401 -235.46401 -0.056790694 -0.10114478 -0.0157419 -0.053485406 -235.46401 0 1478500 -235.46401 -235.46401 -0.0056345451 0.081123754 0.0018475643 -0.099874953 -235.46401 0 1478600 -235.46401 -235.46401 -1.9728326e-07 -2.8811084e-06 -6.2359357e-07 2.9128522e-06 -235.46401 0 1478700 -235.46401 -235.46401 1.926297e-10 2.0254477e-08 5.6065712e-09 -2.5283159e-08 -235.46401 0 1478796 -235.46401 -235.46401 -7.1369206e-10 -7.2255383e-10 -1.0073531e-09 -4.1116925e-10 -235.46401 0 Loop time of 19.8112 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462735436 -235.464014856 -235.464014856 Force two-norm initial, final = 0.574794 4.2471e-12 Force max component initial, final = 0.487112 2.19561e-12 Final line search alpha, max atom move = 1 2.19561e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.867 | 17.867 | 17.867 | 0.0 | 90.19 Neigh | 0.5281 | 0.5281 | 0.5281 | 0.0 | 2.67 Comm | 0.40247 | 0.40247 | 0.40247 | 0.0 | 2.03 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0027699 | 0.0027699 | 0.0027699 | 0.0 | 0.01 Other | | 1.01 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1478796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478796 -235.42366 -235.42366 40.946529 -86.703159 42.719696 166.82305 -235.42366 0 1478800 -235.4241 -235.4241 -100.64059 -72.006112 -204.67672 -25.23894 -235.4241 0 1478900 -235.42438 -235.42438 1.3397897 3.780293 3.9518106 -3.7127345 -235.42438 0 1479000 -235.42438 -235.42438 0.0073008387 0.062969882 0.073120294 -0.11418766 -235.42438 0 1479100 -235.42438 -235.42438 0.045650227 0.070963205 -0.052913176 0.11890065 -235.42438 0 1479200 -235.42438 -235.42438 0.0013033363 0.01005987 0.0044810574 -0.010630918 -235.42438 0 1479217 -235.42438 -235.42438 -0.0083659306 -0.030408077 -0.0023732319 0.0076835167 -235.42438 0 Loop time of 8.56076 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423656974 -235.424383986 -235.424383986 Force two-norm initial, final = 0.429087 7.93457e-05 Force max component initial, final = 0.363637 6.6298e-05 Final line search alpha, max atom move = 1 6.6298e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5543 | 7.5543 | 7.5543 | 0.0 | 88.24 Neigh | 0.38096 | 0.38096 | 0.38096 | 0.0 | 4.45 Comm | 0.13615 | 0.13615 | 0.13615 | 0.0 | 1.59 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.017597 | 0.017597 | 0.017597 | 0.0 | 0.21 Other | | 0.4715 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479217 -235.39914 -235.39914 25.558681 -54.197038 26.261932 104.61115 -235.39914 0 1479300 -235.39943 -235.39943 0.6173731 0.24606525 -0.65969378 2.2657478 -235.39943 0 1479400 -235.39943 -235.39943 -0.11912387 -0.18064175 -0.066456163 -0.11027371 -235.39943 0 1479500 -235.39943 -235.39943 0.038610168 0.03805924 0.1366962 -0.058924937 -235.39943 0 1479600 -235.39943 -235.39943 -0.038631087 -0.021836614 -0.043633648 -0.050422999 -235.39943 0 1479700 -235.39943 -235.39943 0.0021528935 -0.0042063738 0.0044972907 0.0061677636 -235.39943 0 1479800 -235.39943 -235.39943 4.1570833e-06 -8.7363579e-05 8.0338287e-05 1.9496542e-05 -235.39943 0 1479838 -235.39943 -235.39943 1.997323e-05 9.7939681e-05 -4.0095126e-06 -3.4010477e-05 -235.39943 0 Loop time of 12.3659 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399137256 -235.399429732 -235.399429732 Force two-norm initial, final = 0.268788 2.26766e-07 Force max component initial, final = 0.228056 2.13542e-07 Final line search alpha, max atom move = 1 2.13542e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 89.33 Neigh | 0.31276 | 0.31276 | 0.31276 | 0.0 | 2.53 Comm | 0.33513 | 0.33513 | 0.33513 | 0.0 | 2.71 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.02 Other | | 0.6695 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43090 ave 43090 max 43090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43090 Ave neighs/atom = 371.466 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 : 1479838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479838 -235.39013 -235.39013 9.1244143 -20.224665 9.5108931 38.087015 -235.39013 0 1479900 -235.39017 -235.39017 -1.0018632 -2.2315799 -0.43316102 -0.34084877 -235.39017 0 1480000 -235.39018 -235.39018 -0.20977379 -0.52057335 0.49064347 -0.59939149 -235.39018 0 1480100 -235.39018 -235.39018 -0.11541599 -0.11261835 0.21307126 -0.44670088 -235.39018 0 1480200 -235.39018 -235.39018 0.088908886 1.1869329 0.24052707 -1.1607333 -235.39018 0 1480300 -235.39018 -235.39018 -0.058243845 -0.11986437 -0.030763846 -0.024103322 -235.39018 0 1480400 -235.39018 -235.39018 -0.0041129974 -0.0093433706 0.0039775164 -0.006973138 -235.39018 0 1480500 -235.39018 -235.39018 9.0937807e-06 0.00017678652 0.00012207331 -0.00027157848 -235.39018 0 1480600 -235.39018 -235.39018 3.7331189e-06 3.8645314e-06 3.5648276e-06 3.7699976e-06 -235.39018 0 1480700 -235.39018 -235.39018 6.5628144e-09 -1.8027071e-09 1.9666045e-09 1.9524546e-08 -235.39018 0 1480748 -235.39018 -235.39018 2.4836915e-09 3.7363565e-09 1.7046852e-09 2.0100328e-09 -235.39018 0 Loop time of 17.7069 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.390129195 -235.390177121 -235.390177121 Force two-norm initial, final = 0.098803 1.35779e-11 Force max component initial, final = 0.0830371 8.14641e-12 Final line search alpha, max atom move = 1 8.14641e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.287 | 16.287 | 16.287 | 0.0 | 91.98 Neigh | 0.078463 | 0.078463 | 0.078463 | 0.0 | 0.44 Comm | 0.31277 | 0.31277 | 0.31277 | 0.0 | 1.77 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0027583 | 0.0027583 | 0.0027583 | 0.0 | 0.02 Other | | 1.025 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480748 -235.39693 -235.39693 -7.197116 14.20305 -7.1178861 -28.676512 -235.39693 0 1480800 -235.39696 -235.39696 0.097139282 -0.090856502 0.49759058 -0.11531623 -235.39696 0 1480900 -235.39696 -235.39696 0.25191853 0.37292327 0.23469236 0.14813994 -235.39696 0 1481000 -235.39696 -235.39696 -0.023659379 -0.17227266 0.15212602 -0.050831494 -235.39696 0 1481100 -235.39696 -235.39696 0.0087223085 -0.046661748 0.044585905 0.028242768 -235.39696 0 1481200 -235.39696 -235.39696 -1.501699e-05 -0.00048895567 0.00029492552 0.00014897918 -235.39696 0 1481300 -235.39696 -235.39696 -3.2135355e-05 -2.0202702e-05 -1.545457e-05 -6.0748792e-05 -235.39696 0 1481400 -235.39696 -235.39696 1.227346e-09 -1.3295498e-09 8.1479092e-09 -3.1363213e-09 -235.39696 0 1481500 -235.39696 -235.39696 -5.0923307e-09 -1.0106561e-07 3.0964578e-08 5.4824036e-08 -235.39696 0 1481600 -235.39696 -235.39696 -2.5879313e-09 -1.2234913e-09 -4.5252951e-09 -2.0150075e-09 -235.39696 0 1481621 -235.39696 -235.39696 3.9244662e-09 5.0176506e-09 3.6955463e-09 3.0602018e-09 -235.39696 0 Loop time of 16.9364 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396930926 -235.39696105 -235.39696105 Force two-norm initial, final = 0.0735431 1.72554e-11 Force max component initial, final = 0.062522 1.09393e-11 Final line search alpha, max atom move = 1 1.09393e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.602 | 15.602 | 15.602 | 0.0 | 92.12 Neigh | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.62 Comm | 0.32953 | 0.32953 | 0.32953 | 0.0 | 1.95 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.022788 | 0.022788 | 0.022788 | 0.0 | 0.13 Other | | 0.8772 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43086 ave 43086 max 43086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43086 Ave neighs/atom = 371.431 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 : 1481621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481621 -235.41931 -235.41931 -23.357888 47.224643 -23.600675 -93.697631 -235.41931 0 1481700 -235.41954 -235.41954 0.66080843 1.4724197 0.64299528 -0.13298965 -235.41954 0 1481800 -235.41954 -235.41954 0.80982215 1.5417781 0.5809335 0.30675484 -235.41954 0 1481900 -235.41954 -235.41954 0.45865509 0.53807151 0.15404662 0.68384714 -235.41954 0 1482000 -235.41954 -235.41954 -0.33262548 -0.62253925 -0.75292348 0.37758628 -235.41954 0 1482100 -235.41954 -235.41954 -0.0031806602 -0.021531026 -0.089910549 0.10189959 -235.41954 0 1482200 -235.41954 -235.41954 -0.091448973 -0.049931375 -0.063602391 -0.16081315 -235.41954 0 1482300 -235.41954 -235.41954 0.013818862 0.024132162 0.058502952 -0.041178526 -235.41954 0 1482400 -235.41954 -235.41954 0.00014543612 -0.0030583367 0.0040574277 -0.00056278265 -235.41954 0 1482500 -235.41954 -235.41954 3.2573226e-09 3.8852598e-06 -5.9847682e-06 2.1092804e-06 -235.41954 0 1482600 -235.41954 -235.41954 6.6227773e-09 6.6436414e-09 1.0131825e-08 3.0928661e-09 -235.41954 0 1482700 -235.41954 -235.41954 -1.3663744e-09 -5.543468e-09 -3.4942266e-10 1.7937674e-09 -235.41954 0 1482732 -235.41954 -235.41954 -1.3756829e-10 5.3891822e-11 -4.0370393e-10 -6.2892755e-11 -235.41954 0 Loop time of 9.97349 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.419306929 -235.419544435 -235.419544435 Force two-norm initial, final = 0.239455 1.92529e-12 Force max component initial, final = 0.20428 8.80127e-13 Final line search alpha, max atom move = 1 8.80127e-13 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7956 | 8.7956 | 8.7956 | 0.0 | 88.19 Neigh | 0.31501 | 0.31501 | 0.31501 | 0.0 | 3.16 Comm | 0.22768 | 0.22768 | 0.22768 | 0.0 | 2.28 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.01 Modify | 0.035342 | 0.035342 | 0.035342 | 0.0 | 0.35 Other | | 0.5993 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1482732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482732 -235.45637 -235.45637 -37.925867 79.004497 -38.788805 -153.99329 -235.45637 0 1482800 -235.45698 -235.45698 -9.5471009 -3.1343113 -14.160172 -11.34682 -235.45698 0 1482900 -235.457 -235.457 -0.67384225 -1.3915712 0.18570602 -0.81566152 -235.457 0 1483000 -235.457 -235.457 0.46754296 0.81965393 0.26480448 0.31817047 -235.457 0 1483100 -235.457 -235.457 -0.023823976 -0.058456797 -0.053555978 0.040540846 -235.457 0 1483200 -235.457 -235.457 0.0045821019 0.02148248 -5.6408843e-05 -0.0076797652 -235.457 0 1483300 -235.457 -235.457 -0.0086574889 -0.00058844912 0.0097992722 -0.03518329 -235.457 0 1483400 -235.457 -235.457 -0.0015925625 -0.0014006064 -0.0021078325 -0.0012692485 -235.457 0 1483500 -235.457 -235.457 2.5880533e-06 7.6343059e-06 4.7845006e-06 -4.6546464e-06 -235.457 0 1483600 -235.457 -235.457 2.3128845e-09 1.7093528e-09 8.7168733e-10 4.3576133e-09 -235.457 0 1483700 -235.457 -235.457 -6.4508035e-10 -5.7660634e-09 1.6596486e-09 2.1711737e-09 -235.457 0 1483707 -235.457 -235.457 6.1288989e-09 3.4939087e-09 4.1566206e-09 1.0736167e-08 -235.457 0 Loop time of 4.27333 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.456369276 -235.457004969 -235.457004969 Force two-norm initial, final = 0.394674 2.7278e-11 Force max component initial, final = 0.335714 2.34066e-11 Final line search alpha, max atom move = 1 2.34066e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8137 | 3.8137 | 3.8137 | 0.0 | 89.24 Neigh | 0.10799 | 0.10799 | 0.10799 | 0.0 | 2.53 Comm | 0.096719 | 0.096719 | 0.096719 | 0.0 | 2.26 Output | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.01 Modify | 0.0020437 | 0.0020437 | 0.0020437 | 0.0 | 0.05 Other | | 0.2523 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1483707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483707 -235.50651 -235.50651 -51.674128 106.33482 -53.904903 -207.4523 -235.50651 0 1483800 -235.50765 -235.50765 -1.0311925 1.8408486 -4.2077431 -0.72668297 -235.50765 0 1483900 -235.50767 -235.50767 -0.41248942 0.23026443 -1.0317037 -0.43602894 -235.50767 0 1484000 -235.50767 -235.50767 0.3972401 0.49131716 -0.078360757 0.77876389 -235.50767 0 1484100 -235.50767 -235.50767 0.54064951 -0.1763779 0.99063521 0.80769123 -235.50767 0 1484200 -235.50767 -235.50767 0.025957876 -0.016550042 0.018816184 0.075607484 -235.50767 0 1484300 -235.50767 -235.50767 -0.016237085 -0.037062224 0.03605532 -0.047704351 -235.50767 0 1484400 -235.50767 -235.50767 -0.0064091531 -0.0045137489 -0.010149541 -0.0045641695 -235.50767 0 1484500 -235.50767 -235.50767 0.00017263542 -0.00039681533 0.00088606901 2.8652575e-05 -235.50767 0 1484600 -235.50767 -235.50767 4.6708631e-06 -4.5043732e-05 -2.5677736e-05 8.4734057e-05 -235.50767 0 1484700 -235.50767 -235.50767 -8.7753774e-08 2.6873488e-07 8.0715897e-08 -6.127121e-07 -235.50767 0 1484800 -235.50767 -235.50767 2.3470901e-08 7.5143122e-09 8.343621e-09 5.4554771e-08 -235.50767 0 1484900 -235.50767 -235.50767 6.8992833e-09 1.1345029e-08 1.1257716e-09 8.2270498e-09 -235.50767 0 1485000 -235.50767 -235.50767 9.5210266e-10 2.355614e-10 -4.4319347e-10 3.0639401e-09 -235.50767 0 1485034 -235.50767 -235.50767 -2.2479656e-10 -4.326646e-11 -1.5628234e-10 -4.7484089e-10 -235.50767 0 Loop time of 10.7537 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.506512317 -235.507668257 -235.507668257 Force two-norm initial, final = 0.532205 1.43625e-12 Force max component initial, final = 0.452207 1.03513e-12 Final line search alpha, max atom move = 1 1.03513e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.827 | 9.827 | 9.827 | 0.0 | 91.38 Neigh | 0.1172 | 0.1172 | 0.1172 | 0.0 | 1.09 Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 2.13 Output | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Modify | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.10 Other | | 0.5686 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485034 -235.56721 -235.56721 -61.216902 130.81586 -67.804395 -246.66217 -235.56721 0 1485100 -235.56885 -235.56885 -15.154335 -20.579477 -11.443509 -13.440019 -235.56885 0 1485200 -235.56888 -235.56888 -0.10688945 -0.03024778 -0.23975974 -0.050660841 -235.56888 0 1485300 -235.56888 -235.56888 -0.10974307 -0.047832253 -0.098165073 -0.18323188 -235.56888 0 1485400 -235.56888 -235.56888 -0.14209948 -0.10402541 -0.12087075 -0.20140229 -235.56888 0 1485500 -235.56888 -235.56888 -0.0027631371 -0.00060208256 0.0041809208 -0.011868249 -235.56888 0 1485600 -235.56888 -235.56888 -1.4830417e-05 1.658787e-05 -8.349491e-05 2.2415788e-05 -235.56888 0 1485700 -235.56888 -235.56888 4.1715057e-06 -5.6856257e-05 2.4266995e-05 4.5103778e-05 -235.56888 0 1485800 -235.56888 -235.56888 -7.8841736e-09 -8.1226385e-08 -2.08002e-08 7.8374064e-08 -235.56888 0 1485857 -235.56888 -235.56888 -1.0436592e-07 -1.8035807e-08 -1.6059906e-07 -1.3446291e-07 -235.56888 0 Loop time of 16.2985 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.567210116 -235.56888484 -235.56888484 Force two-norm initial, final = 0.638946 4.59317e-10 Force max component initial, final = 0.537597 3.5e-10 Final line search alpha, max atom move = 1 3.5e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 89.18 Neigh | 0.46307 | 0.46307 | 0.46307 | 0.0 | 2.84 Comm | 0.46598 | 0.46598 | 0.46598 | 0.0 | 2.86 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0021963 | 0.0021963 | 0.0021963 | 0.0 | 0.01 Other | | 0.8324 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1485857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485857 -235.63474 -235.63474 -67.63002 149.03177 -80.060219 -271.86161 -235.63474 0 1485900 -235.63668 -235.63668 -2.4551999 -2.8253109 -2.728292 -1.8119967 -235.63668 0 1486000 -235.63679 -235.63679 2.2204652 6.9487259 1.9003628 -2.1876931 -235.63679 0 1486100 -235.6368 -235.6368 -0.14618201 -0.65519066 -0.049462256 0.26610689 -235.6368 0 1486200 -235.6368 -235.6368 -0.15164907 0.11781924 -0.24100395 -0.33176251 -235.6368 0 1486300 -235.6368 -235.6368 -0.052446655 -0.074447694 0.0038721262 -0.086764397 -235.6368 0 1486400 -235.6368 -235.6368 -0.04560473 -0.04525946 -0.062956623 -0.028598107 -235.6368 0 1486500 -235.6368 -235.6368 0.0095066875 0.014573918 0.0025290939 0.011417051 -235.6368 0 1486600 -235.6368 -235.6368 0.013261121 0.0038170714 0.0087861536 0.027180138 -235.6368 0 1486611 -235.6368 -235.6368 0.018997113 0.0075157335 0.019451436 0.03002417 -235.6368 0 Loop time of 15.0313 on 1 procs for 754 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.634736976 -235.636799046 -235.636799046 Force two-norm initial, final = 0.711669 8.17629e-05 Force max component initial, final = 0.592414 6.54319e-05 Final line search alpha, max atom move = 1 6.54319e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 89.96 Neigh | 0.50804 | 0.50804 | 0.50804 | 0.0 | 3.38 Comm | 0.33074 | 0.33074 | 0.33074 | 0.0 | 2.20 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.018364 | 0.018364 | 0.018364 | 0.0 | 0.12 Other | | 0.6516 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1486611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486611 -235.70397 -235.70397 -67.632408 160.81534 -89.375004 -274.33756 -235.70397 0 1486700 -235.70611 -235.70611 8.4265081 13.876054 -1.8448101 13.248281 -235.70611 0 1486800 -235.70612 -235.70612 0.38888709 -0.1075816 1.3051676 -0.030924786 -235.70612 0 1486900 -235.70612 -235.70612 0.40677257 -0.089936054 1.0380552 0.27219853 -235.70612 0 1487000 -235.70612 -235.70612 0.091944015 0.11803246 0.1901798 -0.032380214 -235.70612 0 1487100 -235.70612 -235.70612 -0.043292525 -0.020354146 -0.092634247 -0.016889182 -235.70612 0 1487200 -235.70612 -235.70612 -0.03572144 -0.012038804 -0.021560354 -0.073565163 -235.70612 0 1487300 -235.70612 -235.70612 0.016725551 0.0034409228 0.023911386 0.022824345 -235.70612 0 1487400 -235.70612 -235.70612 -0.00175316 -0.00086105594 -0.0031413257 -0.0012570983 -235.70612 0 1487500 -235.70612 -235.70612 -8.8646206e-06 -1.1380382e-05 -9.939948e-06 -5.273532e-06 -235.70612 0 1487600 -235.70612 -235.70612 -1.0698518e-09 1.5096981e-09 5.7715013e-09 -1.0490755e-08 -235.70612 0 1487700 -235.70612 -235.70612 1.0130574e-08 1.1651163e-08 2.3378524e-08 -4.6379648e-09 -235.70612 0 1487706 -235.70612 -235.70612 1.547436e-09 1.6197216e-09 1.3094954e-09 1.713091e-09 -235.70612 0 Loop time of 21.7462 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.703965414 -235.706120381 -235.706120381 Force two-norm initial, final = 0.733621 9.6299e-12 Force max component initial, final = 0.597689 3.73268e-12 Final line search alpha, max atom move = 1 3.73268e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 89.98 Neigh | 0.56371 | 0.56371 | 0.56371 | 0.0 | 2.59 Comm | 0.45203 | 0.45203 | 0.45203 | 0.0 | 2.08 Output | 0.016832 | 0.016832 | 0.016832 | 0.0 | 0.08 Modify | 0.0033112 | 0.0033112 | 0.0033112 | 0.0 | 0.02 Other | | 1.143 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487706 -235.76824 -235.76824 -62.533495 160.98046 -96.091076 -252.48987 -235.76824 0 1487800 -235.77009 -235.77009 1.2660112 0.89345579 1.0298401 1.8747378 -235.77009 0 1487900 -235.77011 -235.77011 -0.53427398 -0.23012954 -0.45375677 -0.91893562 -235.77011 0 1488000 -235.77011 -235.77011 0.33859803 -0.13590854 0.037445022 1.1142576 -235.77011 0 1488100 -235.77011 -235.77011 0.15074971 0.1618895 0.12004071 0.17031891 -235.77011 0 1488200 -235.77011 -235.77011 0.025735366 0.048832608 0.085149154 -0.056775665 -235.77011 0 1488300 -235.77011 -235.77011 0.011017849 -0.0006394635 0.006256675 0.027436334 -235.77011 0 1488400 -235.77011 -235.77011 -0.00052738839 0.0026717196 0.0042601013 -0.0085139861 -235.77011 0 1488461 -235.77011 -235.77011 -0.0019144102 7.8703858e-05 -0.0016502802 -0.0041716542 -235.77011 0 Loop time of 15.1835 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.768244449 -235.770108985 -235.770108985 Force two-norm initial, final = 0.697571 1.02239e-05 Force max component initial, final = 0.549986 9.08795e-06 Final line search alpha, max atom move = 1 9.08795e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.461 | 13.461 | 13.461 | 0.0 | 88.66 Neigh | 0.56293 | 0.56293 | 0.56293 | 0.0 | 3.71 Comm | 0.31554 | 0.31554 | 0.31554 | 0.0 | 2.08 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0022993 | 0.0022993 | 0.0022993 | 0.0 | 0.02 Other | | 0.841 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1488461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488461 -235.8197 -235.8197 -49.271576 150.52702 -98.292783 -200.04896 -235.8197 0 1488500 -235.82085 -235.82085 -2.4950639 -2.532474 -2.0759408 -2.8767771 -235.82085 0 1488600 -235.82091 -235.82091 -3.9878577 -1.1206376 -4.2945994 -6.548336 -235.82091 0 1488700 -235.82092 -235.82092 -0.031541915 0.19345367 0.8677196 -1.155799 -235.82092 0 1488800 -235.82092 -235.82092 -0.41687915 -0.41823358 -0.66323485 -0.16916902 -235.82092 0 1488900 -235.82092 -235.82092 0.027778586 0.010979726 -0.02938717 0.1017432 -235.82092 0 1489000 -235.82092 -235.82092 0.047208457 0.054783706 -0.007852533 0.094694197 -235.82092 0 1489100 -235.82092 -235.82092 0.013504916 0.041354466 0.012008118 -0.012847836 -235.82092 0 1489200 -235.82092 -235.82092 0.00058701631 0.0001749864 -0.004531042 0.0061171045 -235.82092 0 1489204 -235.82092 -235.82092 -4.8156186e-05 -0.00051260786 -0.00039297943 0.00076111874 -235.82092 0 Loop time of 14.7432 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819697377 -235.820915816 -235.820915816 Force two-norm initial, final = 0.595195 4.57584e-06 Force max component initial, final = 0.435683 1.65779e-06 Final line search alpha, max atom move = 1 1.65779e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.231 | 13.231 | 13.231 | 0.0 | 89.74 Neigh | 0.42275 | 0.42275 | 0.42275 | 0.0 | 2.87 Comm | 0.31571 | 0.31571 | 0.31571 | 0.0 | 2.14 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.018359 | 0.018359 | 0.018359 | 0.0 | 0.12 Other | | 0.7547 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1489204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489204 -235.85017 -235.85017 -28.927126 126.81057 -95.295776 -118.29617 -235.85017 0 1489300 -235.85064 -235.85064 -2.3483163 -4.4686863 -2.2247346 -0.35152803 -235.85064 0 1489400 -235.85064 -235.85064 1.1658978 2.3088623 0.74567282 0.44315826 -235.85064 0 1489500 -235.85065 -235.85065 0.091644654 0.13646512 0.07455978 0.063909059 -235.85065 0 1489600 -235.85065 -235.85065 0.00055790746 -0.001010626 0.0019552396 0.00072910869 -235.85065 0 1489700 -235.85065 -235.85065 -0.0038060915 -0.0032722635 -0.0071872342 -0.00095877692 -235.85065 0 1489800 -235.85065 -235.85065 -6.3863201e-06 -2.4440835e-05 7.3308485e-05 -6.802661e-05 -235.85065 0 1489900 -235.85065 -235.85065 -1.559189e-07 1.7811035e-07 -5.972484e-07 -4.8618641e-08 -235.85065 0 1490000 -235.85065 -235.85065 -2.0380541e-09 -8.7529782e-10 -7.9245909e-10 -4.4464054e-09 -235.85065 0 1490011 -235.85065 -235.85065 6.3775345e-09 -8.7704614e-09 1.245159e-08 1.5451475e-08 -235.85065 0 Loop time of 16.0877 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.850171106 -235.850645679 -235.850645679 Force two-norm initial, final = 0.435618 4.88363e-11 Force max component initial, final = 0.276142 3.36492e-11 Final line search alpha, max atom move = 1 3.36492e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.358 | 14.358 | 14.358 | 0.0 | 89.25 Neigh | 0.38758 | 0.38758 | 0.38758 | 0.0 | 2.41 Comm | 0.41654 | 0.41654 | 0.41654 | 0.0 | 2.59 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 0.01 Other | | 0.9234 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1490011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490011 -235.85281 -235.85281 -2.0876094 91.296997 -87.102225 -10.4576 -235.85281 0 1490100 -235.85288 -235.85288 -0.25361849 -0.21999825 0.035484484 -0.57634169 -235.85288 0 1490200 -235.85288 -235.85288 0.071250859 -0.26274043 -0.11253367 0.58902667 -235.85288 0 1490300 -235.85288 -235.85288 -0.54781336 -0.59450314 -0.51460221 -0.53433472 -235.85288 0 1490400 -235.85288 -235.85288 -0.041937232 -0.19746989 -0.13937315 0.21103134 -235.85288 0 1490500 -235.85288 -235.85288 0.099174471 0.22803305 -0.22938384 0.2988742 -235.85288 0 1490600 -235.85288 -235.85288 -0.037968134 -0.030452642 -0.0016947233 -0.081757036 -235.85288 0 1490700 -235.85288 -235.85288 0.0056762545 -0.01110481 0.001364477 0.026769096 -235.85288 0 1490799 -235.85288 -235.85288 3.1926401e-05 -3.7113631e-06 6.3819148e-05 3.5671419e-05 -235.85288 0 Loop time of 15.3109 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.852812105 -235.852879006 -235.852879006 Force two-norm initial, final = 0.276321 1.76427e-07 Force max component initial, final = 0.198793 1.38983e-07 Final line search alpha, max atom move = 1 1.38983e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.171 | 14.171 | 14.171 | 0.0 | 92.55 Neigh | 0.070113 | 0.070113 | 0.070113 | 0.0 | 0.46 Comm | 0.38864 | 0.38864 | 0.38864 | 0.0 | 2.54 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0022721 | 0.0022721 | 0.0022721 | 0.0 | 0.01 Other | | 0.6789 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490799 -235.82405 -235.82405 29.227026 47.73487 -72.960856 112.90706 -235.82405 0 1490800 -235.82408 -235.82408 -23.597437 -9.0639436 -33.972959 -27.755407 -235.82408 0 1490900 -235.82444 -235.82444 1.8657929 1.9278961 -1.5241834 5.1936659 -235.82444 0 1491000 -235.82445 -235.82445 0.53776635 1.0792251 -0.37569408 0.90976802 -235.82445 0 1491100 -235.82445 -235.82445 -0.090427561 -0.78693359 0.45702236 0.058628545 -235.82445 0 1491200 -235.82445 -235.82445 -0.29102792 -0.2490497 -0.38369947 -0.2403346 -235.82445 0 1491300 -235.82445 -235.82445 0.11656057 0.070395898 0.008557861 0.27072796 -235.82445 0 1491400 -235.82445 -235.82445 -0.030260769 0.14330401 -0.11142182 -0.1226645 -235.82445 0 1491500 -235.82445 -235.82445 -0.0013034382 -0.0011142866 -0.0028759847 7.9956638e-05 -235.82445 0 1491600 -235.82445 -235.82445 -6.4877847e-06 3.5252126e-06 8.9610942e-06 -3.1949661e-05 -235.82445 0 1491700 -235.82445 -235.82445 2.9206188e-08 3.7127918e-08 4.0438327e-08 1.0052319e-08 -235.82445 0 1491750 -235.82445 -235.82445 1.7730815e-08 2.6086451e-09 3.1762767e-08 1.8821033e-08 -235.82445 0 Loop time of 18.5118 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.824049109 -235.82444692 -235.82444692 Force two-norm initial, final = 0.316875 8.28994e-11 Force max component initial, final = 0.245847 6.91739e-11 Final line search alpha, max atom move = 1 6.91739e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 89.54 Neigh | 0.36052 | 0.36052 | 0.36052 | 0.0 | 1.95 Comm | 0.38565 | 0.38565 | 0.38565 | 0.0 | 2.08 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0024137 | 0.0024137 | 0.0024137 | 0.0 | 0.01 Other | | 1.186 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1491750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491750 -235.76488 -235.76488 60.044933 -0.15092977 -56.514978 236.80071 -235.76488 0 1491800 -235.76636 -235.76636 10.072757 18.556968 6.8239304 4.8373742 -235.76636 0 1491900 -235.76642 -235.76642 -0.11858857 0.27116768 -0.3094875 -0.31744589 -235.76642 0 1492000 -235.76642 -235.76642 0.42656868 1.168401 0.4972533 -0.38594822 -235.76642 0 1492100 -235.76642 -235.76642 0.24730901 0.35451496 0.24113745 0.14627461 -235.76642 0 1492200 -235.76642 -235.76642 0.007789842 -0.016511106 0.018053886 0.021826746 -235.76642 0 1492300 -235.76642 -235.76642 0.0022095691 -0.0059181359 -0.011369724 0.023916568 -235.76642 0 1492400 -235.76642 -235.76642 -0.0044983885 -0.013741579 -0.0065939163 0.0068403295 -235.76642 0 1492456 -235.76642 -235.76642 0.022369149 0.019606504 0.021910345 0.025590599 -235.76642 0 Loop time of 14.0249 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.764875688 -235.766418914 -235.766418914 Force two-norm initial, final = 0.544905 8.65797e-05 Force max component initial, final = 0.515653 5.57196e-05 Final line search alpha, max atom move = 1 5.57196e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 88.97 Neigh | 0.45567 | 0.45567 | 0.45567 | 0.0 | 3.25 Comm | 0.36172 | 0.36172 | 0.36172 | 0.0 | 2.58 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.018014 | 0.018014 | 0.018014 | 0.0 | 0.13 Other | | 0.7114 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1492456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492456 -235.68067 -235.68067 85.886477 -47.088956 -39.503718 344.2521 -235.68067 0 1492500 -235.68358 -235.68358 -12.386259 -24.111756 4.0293616 -17.076383 -235.68358 0 1492600 -235.68379 -235.68379 2.1022849 2.871113 3.1761471 0.25959474 -235.68379 0 1492700 -235.68381 -235.68381 0.28577323 0.56859697 -0.14486828 0.43359101 -235.68381 0 1492800 -235.68381 -235.68381 0.19436992 0.18282648 -0.14166431 0.5419476 -235.68381 0 1492900 -235.68381 -235.68381 0.5122179 0.49966187 0.56682082 0.47017101 -235.68381 0 1493000 -235.68381 -235.68381 -0.04885457 0.066851166 -0.0075911312 -0.20582375 -235.68381 0 1493100 -235.68381 -235.68381 0.0047564576 0.0080407467 -0.023568155 0.029796782 -235.68381 0 1493200 -235.68381 -235.68381 0.047539432 0.0032962279 0.088418294 0.050903775 -235.68381 0 1493300 -235.68381 -235.68381 0.00016447933 0.00015200245 0.00015330314 0.00018813239 -235.68381 0 1493400 -235.68381 -235.68381 2.8461737e-05 8.74797e-06 4.3846696e-05 3.2790543e-05 -235.68381 0 1493500 -235.68381 -235.68381 5.8016855e-09 -1.9047893e-08 3.6737279e-08 -2.8432913e-10 -235.68381 0 1493600 -235.68381 -235.68381 3.9148222e-09 2.20779e-09 2.3591814e-09 7.1774952e-09 -235.68381 0 1493681 -235.68381 -235.68381 1.8486114e-10 1.1266712e-09 5.4893153e-10 -1.1210193e-09 -235.68381 0 Loop time of 24.4395 on 1 procs for 1225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.680669507 -235.683806943 -235.683806943 Force two-norm initial, final = 0.782885 5.77612e-12 Force max component initial, final = 0.74975 2.45466e-12 Final line search alpha, max atom move = 1 2.45466e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 88.93 Neigh | 0.79738 | 0.79738 | 0.79738 | 0.0 | 3.26 Comm | 0.55519 | 0.55519 | 0.55519 | 0.0 | 2.27 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.00 Modify | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.08 Other | | 1.334 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 124 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 : 1493681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493681 -235.57948 -235.57948 105.24417 -85.549279 -23.658366 424.94014 -235.57948 0 1493700 -235.58342 -235.58342 26.596737 16.709594 113.26919 -50.188575 -235.58342 0 1493800 -235.58408 -235.58408 2.8658841 2.8387506 2.3868317 3.3720701 -235.58408 0 1493900 -235.5841 -235.5841 -2.5938665 -1.8354825 2.8968784 -8.8429954 -235.5841 0 1494000 -235.5841 -235.5841 -0.13660469 -0.55618022 -0.4626411 0.60900724 -235.5841 0 1494100 -235.5841 -235.5841 0.061206687 0.43100174 0.060288477 -0.30767015 -235.5841 0 1494200 -235.5841 -235.5841 0.099817137 0.19321437 0.0084651785 0.097771862 -235.5841 0 1494300 -235.5841 -235.5841 -0.047213228 0.027010703 -0.052506315 -0.11614407 -235.5841 0 1494400 -235.5841 -235.5841 0.0032703123 -0.0097706799 0.016532514 0.0030491027 -235.5841 0 1494500 -235.5841 -235.5841 1.2455505e-05 -2.2449849e-05 6.4285913e-05 -4.4695477e-06 -235.5841 0 1494600 -235.5841 -235.5841 1.6336827e-06 2.9586304e-06 2.743088e-06 -8.0067035e-07 -235.5841 0 1494700 -235.5841 -235.5841 8.5681976e-09 1.9643168e-09 1.4060096e-08 9.6801799e-09 -235.5841 0 1494781 -235.5841 -235.5841 -4.3510263e-09 -3.3076517e-09 -4.0997624e-09 -5.6456649e-09 -235.5841 0 Loop time of 21.9706 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.579481074 -235.584101389 -235.584101389 Force two-norm initial, final = 0.971257 2.46908e-11 Force max component initial, final = 0.925683 1.22964e-11 Final line search alpha, max atom move = 1 1.22964e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.39 | 19.39 | 19.39 | 0.0 | 88.25 Neigh | 0.73156 | 0.73156 | 0.73156 | 0.0 | 3.33 Comm | 0.55516 | 0.55516 | 0.55516 | 0.0 | 2.53 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.00 Modify | 0.067989 | 0.067989 | 0.067989 | 0.0 | 0.31 Other | | 1.226 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 107 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 : 1494781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494781 -235.46998 -235.46998 116.04984 -113.00952 -11.338554 472.49759 -235.46998 0 1494800 -235.47475 -235.47475 6.343718 60.461318 1.4590385 -42.889203 -235.47475 0 1494900 -235.47549 -235.47549 1.0644193 12.319357 -3.8715933 -5.254506 -235.47549 0 1495000 -235.47552 -235.47552 2.565876 3.0752123 0.55209699 4.0703188 -235.47552 0 1495100 -235.47552 -235.47552 -0.40292043 -0.16638517 -0.4335979 -0.60877822 -235.47552 0 1495200 -235.47552 -235.47552 0.045215057 0.072851771 0.054185712 0.0086076873 -235.47552 0 1495300 -235.47552 -235.47552 0.019411348 0.030786912 0.047942078 -0.020494946 -235.47552 0 1495400 -235.47552 -235.47552 0.010653107 -0.0076948166 -0.016671936 0.056326072 -235.47552 0 1495500 -235.47552 -235.47552 0.0011563722 0.0030539069 -0.00054673867 0.00096194854 -235.47552 0 1495561 -235.47552 -235.47552 -0.0020175976 -0.0026607087 -0.0029851208 -0.00040696344 -235.47552 0 Loop time of 16.1832 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469977312 -235.47551763 -235.47551763 Force two-norm initial, final = 1.08659 9.0457e-06 Force max component initial, final = 1.02957 6.50616e-06 Final line search alpha, max atom move = 1 6.50616e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.874 | 13.874 | 13.874 | 0.0 | 85.73 Neigh | 1.1091 | 1.1091 | 1.1091 | 0.0 | 6.85 Comm | 0.39009 | 0.39009 | 0.39009 | 0.0 | 2.41 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.018284 | 0.018284 | 0.018284 | 0.0 | 0.11 Other | | 0.7913 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 162 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 : 1495561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495561 -235.35983 -235.35983 118.87959 -128.66069 -1.9678033 487.26726 -235.35983 0 1495600 -235.36523 -235.36523 7.1748339 2.2909312 10.820438 8.4131327 -235.36523 0 1495700 -235.36555 -235.36555 1.092725 -11.698067 -3.3415042 18.317746 -235.36555 0 1495800 -235.36557 -235.36557 -0.65788387 -0.34626574 -1.0994912 -0.5278947 -235.36557 0 1495900 -235.36557 -235.36557 -0.29619172 -0.43955487 -0.4325258 -0.016494477 -235.36557 0 1496000 -235.36557 -235.36557 0.24293363 0.52122429 -0.028001972 0.23557858 -235.36557 0 1496100 -235.36557 -235.36557 0.22987032 0.33134934 0.34265514 0.015606492 -235.36557 0 1496200 -235.36557 -235.36557 0.14289587 0.1406078 0.27703516 0.011044638 -235.36557 0 1496300 -235.36557 -235.36557 -0.053088792 -0.04967746 -0.071317598 -0.038271316 -235.36557 0 1496400 -235.36557 -235.36557 -0.00013821299 0.0010068188 -0.00096512864 -0.0004563291 -235.36557 0 1496500 -235.36557 -235.36557 -8.8458247e-05 -0.00014495116 -1.94089e-05 -0.00010101468 -235.36557 0 1496515 -235.36557 -235.36557 2.36531e-06 -3.9219023e-05 4.1727858e-05 4.5870951e-06 -235.36557 0 Loop time of 19.3902 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359827821 -235.365569731 -235.365569731 Force two-norm initial, final = 1.1263 2.51914e-07 Force max component initial, final = 1.06208 9.09759e-08 Final line search alpha, max atom move = 1 9.09759e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.033 | 17.033 | 17.033 | 0.0 | 87.85 Neigh | 0.85862 | 0.85862 | 0.85862 | 0.0 | 4.43 Comm | 0.41251 | 0.41251 | 0.41251 | 0.0 | 2.13 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.039313 | 0.039313 | 0.039313 | 0.0 | 0.20 Other | | 1.046 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 126 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 : 1496515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496515 -235.40791 -235.40791 -44.248198 -2.1396025 50.122739 -180.72773 -235.40791 0 1496600 -235.40874 -235.40874 -2.4602241 -1.6616437 -5.4828147 -0.23621387 -235.40874 0 1496700 -235.40875 -235.40875 0.027439236 0.11819703 -0.1353914 0.099512068 -235.40875 0 1496800 -235.40875 -235.40875 -0.1211343 0.020206853 -0.29572087 -0.087888896 -235.40875 0 1496900 -235.40876 -235.40876 0.14303415 0.037590007 0.0017598453 0.3897526 -235.40876 0 1497000 -235.40876 -235.40876 -0.0019095077 -0.044043091 -0.035589458 0.073904025 -235.40876 0 1497100 -235.40876 -235.40876 -0.025430405 -0.027591884 -0.022920041 -0.025779291 -235.40876 0 1497200 -235.40876 -235.40876 -0.012417187 0.020260648 -0.00023314887 -0.057279062 -235.40876 0 1497300 -235.40876 -235.40876 -3.421278e-05 -0.00072641519 -8.9182532e-05 0.00071295939 -235.40876 0 1497400 -235.40876 -235.40876 -1.8372171e-08 5.0734126e-08 4.9990882e-08 -1.5584152e-07 -235.40876 0 1497500 -235.40876 -235.40876 1.489714e-09 1.0501819e-08 3.7499562e-09 -9.7826328e-09 -235.40876 0 1497531 -235.40876 -235.40876 1.1688314e-08 5.5875354e-09 2.1625631e-08 7.8517752e-09 -235.40876 0 Loop time of 20.1338 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40791022 -235.408755034 -235.408755034 Force two-norm initial, final = 0.419055 5.3059e-11 Force max component initial, final = 0.394057 4.71433e-11 Final line search alpha, max atom move = 1 4.71433e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 89.83 Neigh | 0.51992 | 0.51992 | 0.51992 | 0.0 | 2.58 Comm | 0.46421 | 0.46421 | 0.46421 | 0.0 | 2.31 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0026159 | 0.0026159 | 0.0026159 | 0.0 | 0.01 Other | | 1.06 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1497531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497531 -235.30209 -235.30209 111.16775 -135.99629 14.508189 454.99136 -235.30209 0 1497600 -235.30693 -235.30693 2.6738621 10.06236 7.2241369 -9.2649105 -235.30693 0 1497700 -235.30704 -235.30704 -0.42276401 0.52239403 -1.6754198 -0.11526623 -235.30704 0 1497800 -235.30704 -235.30704 0.59239787 0.26359344 -0.0010796537 1.5146798 -235.30704 0 1497900 -235.30704 -235.30704 0.14325521 0.11909949 0.10643699 0.20422913 -235.30704 0 1498000 -235.30704 -235.30704 -0.005389446 -0.0053894561 0.015734969 -0.026513851 -235.30704 0 1498100 -235.30704 -235.30704 -0.00039567344 0.0017472338 0.002846176 -0.0057804302 -235.30704 0 1498200 -235.30704 -235.30704 0.00093008451 0.0010572889 0.00035606201 0.0013769026 -235.30704 0 1498300 -235.30704 -235.30704 -0.00025382988 -0.00035028359 -0.00036879266 -4.2413404e-05 -235.30704 0 1498400 -235.30704 -235.30704 1.1627694e-08 3.4612401e-09 6.418134e-09 2.5003708e-08 -235.30704 0 1498500 -235.30704 -235.30704 -2.0368435e-09 -8.6045795e-09 -2.669859e-09 5.163908e-09 -235.30704 0 1498558 -235.30704 -235.30704 3.6104561e-10 4.4172535e-10 -1.7244205e-09 2.365832e-09 -235.30704 0 Loop time of 20.4713 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302088845 -235.307039932 -235.307039932 Force two-norm initial, final = 1.06107 7.7321e-12 Force max component initial, final = 0.991928 5.15713e-12 Final line search alpha, max atom move = 1 5.15713e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.277 | 18.277 | 18.277 | 0.0 | 89.28 Neigh | 0.66554 | 0.66554 | 0.66554 | 0.0 | 3.25 Comm | 0.38558 | 0.38558 | 0.38558 | 0.0 | 1.88 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.018936 | 0.018936 | 0.018936 | 0.0 | 0.09 Other | | 1.124 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 97 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 : 1498558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498558 -235.20922 -235.20922 102.50244 -130.89586 15.845124 422.55807 -235.20922 0 1498600 -235.21322 -235.21322 -7.7618164 -10.948331 -8.6655705 -3.6715475 -235.21322 0 1498700 -235.21343 -235.21343 -3.2926902 -0.31928343 -6.1554425 -3.4033446 -235.21343 0 1498800 -235.21344 -235.21344 0.17286104 0.24408202 0.27364554 0.00085556085 -235.21344 0 1498900 -235.21344 -235.21344 -0.072532101 -0.48031585 -0.18659986 0.44931941 -235.21344 0 1499000 -235.21344 -235.21344 -0.017899948 -0.025664313 -0.045226066 0.017190536 -235.21344 0 1499100 -235.21344 -235.21344 -0.0010623644 -0.00097404108 -0.00081148031 -0.0014015718 -235.21344 0 1499200 -235.21344 -235.21344 -5.6526021e-07 -1.0767967e-06 -1.9892343e-06 1.3702504e-06 -235.21344 0 1499300 -235.21344 -235.21344 -1.4143391e-07 3.8440308e-07 -7.2758214e-07 -8.1122678e-08 -235.21344 0 1499400 -235.21344 -235.21344 -2.0817642e-08 -5.0096974e-08 -5.0531442e-08 3.8175491e-08 -235.21344 0 1499500 -235.21344 -235.21344 -1.6348738e-09 -3.8339961e-10 -2.5434232e-09 -1.9777987e-09 -235.21344 0 1499531 -235.21344 -235.21344 2.0273443e-09 1.4780198e-09 1.2390311e-09 3.3649819e-09 -235.21344 0 Loop time of 19.4212 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209216765 -235.213435738 -235.213435738 Force two-norm initial, final = 0.98844 9.05193e-12 Force max component initial, final = 0.921512 7.33761e-12 Final line search alpha, max atom move = 1 7.33761e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.496 | 17.496 | 17.496 | 0.0 | 90.09 Neigh | 0.54693 | 0.54693 | 0.54693 | 0.0 | 2.82 Comm | 0.35327 | 0.35327 | 0.35327 | 0.0 | 1.82 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.019127 | 0.019127 | 0.019127 | 0.0 | 0.10 Other | | 1.005 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499531 -235.12826 -235.12826 90.181052 -118.40128 15.680732 373.26371 -235.12826 0 1499600 -235.13142 -235.13142 -2.6709808 -2.0527697 -7.1270794 1.1669067 -235.13142 0 1499700 -235.13151 -235.13151 -1.2753173 -1.7607579 -0.58454304 -1.4806509 -235.13151 0 1499800 -235.13151 -235.13151 0.42694988 0.44227316 0.22932407 0.60925242 -235.13151 0 1499900 -235.13151 -235.13151 0.0037005802 -0.0036117918 0.014824472 -0.00011093971 -235.13151 0 1500000 -235.13151 -235.13151 0.010155413 -0.0447325 0.012036408 0.063162331 -235.13151 0 1500100 -235.13151 -235.13151 0.002880482 0.0034705013 0.0011006711 0.0040702737 -235.13151 0 1500200 -235.13151 -235.13151 3.6066348e-06 9.692922e-06 6.7554397e-06 -5.6284571e-06 -235.13151 0 1500237 -235.13151 -235.13151 2.7884792e-10 8.1205244e-08 -1.1565809e-07 3.528939e-08 -235.13151 0 Loop time of 14.6477 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.128260524 -235.13151167 -235.13151167 Force two-norm initial, final = 0.874947 4.82845e-09 Force max component initial, final = 0.814258 1.05858e-09 Final line search alpha, max atom move = 0.5 5.29289e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.66 | 12.66 | 12.66 | 0.0 | 86.43 Neigh | 0.97041 | 0.97041 | 0.97041 | 0.0 | 6.62 Comm | 0.28483 | 0.28483 | 0.28483 | 0.0 | 1.94 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.01 Other | | 0.7304 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 142 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 : 1500237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500237 -235.0614 -235.0614 74.969093 -100.20377 14.085919 311.02513 -235.0614 0 1500300 -235.0636 -235.0636 -1.8766482 -1.8687194 -3.0670285 -0.69419688 -235.0636 0 1500400 -235.06364 -235.06364 0.45660926 -0.31942035 -0.74093651 2.4301846 -235.06364 0 1500500 -235.06364 -235.06364 0.076300478 -0.2847446 0.32980335 0.18384268 -235.06364 0 1500600 -235.06364 -235.06364 -0.0014165697 -0.014182196 0.021335424 -0.011402937 -235.06364 0 1500700 -235.06364 -235.06364 0.00058552861 0.0016371829 0.0018825183 -0.0017631154 -235.06364 0 1500800 -235.06364 -235.06364 -1.5804075e-07 1.3753704e-06 2.8486158e-06 -4.6981084e-06 -235.06364 0 1500900 -235.06364 -235.06364 -2.4529978e-07 1.2273871e-07 6.0443009e-09 -8.6468235e-07 -235.06364 0 1500972 -235.06364 -235.06364 1.2361274e-09 -6.3128801e-10 -4.0729419e-09 8.4126122e-09 -235.06364 0 Loop time of 14.8829 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.061396903 -235.063642057 -235.063642057 Force two-norm initial, final = 0.730112 3.03195e-10 Force max component initial, final = 0.678671 7.75596e-11 Final line search alpha, max atom move = 1 7.75596e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 89.66 Neigh | 0.54668 | 0.54668 | 0.54668 | 0.0 | 3.67 Comm | 0.24991 | 0.24991 | 0.24991 | 0.0 | 1.68 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0022135 | 0.0022135 | 0.0022135 | 0.0 | 0.01 Other | | 0.7397 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1500972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500972 -235.01005 -235.01005 58.012687 -78.612252 11.405166 241.24515 -235.01005 0 1501000 -235.01126 -235.01126 -1.1549326 0.1989583 1.3938544 -5.0576104 -235.01126 0 1501100 -235.01139 -235.01139 3.2933398 6.484078 2.3556343 1.0403072 -235.01139 0 1501200 -235.01139 -235.01139 -0.43998133 -0.13609023 -0.09772024 -1.0861335 -235.01139 0 1501300 -235.01139 -235.01139 -0.025712228 -0.50383425 -0.06682193 0.4935195 -235.01139 0 1501400 -235.01139 -235.01139 -0.053694378 0.25410363 -0.39357947 -0.021607298 -235.01139 0 1501500 -235.01139 -235.01139 0.039036112 0.046514748 0.010418616 0.060174972 -235.01139 0 1501600 -235.01139 -235.01139 0.0064585656 -0.022254401 0.019100898 0.0225292 -235.01139 0 1501700 -235.01139 -235.01139 0.035256929 0.12566966 0.10860499 -0.12850387 -235.01139 0 1501800 -235.01139 -235.01139 0.00074900471 0.00061764632 0.00050110514 0.0011282627 -235.01139 0 1501900 -235.01139 -235.01139 7.8944805e-09 3.0333898e-09 1.5818876e-08 4.8311756e-09 -235.01139 0 1502000 -235.01139 -235.01139 -2.7833859e-09 -8.398977e-09 -1.4162693e-08 1.4211512e-08 -235.01139 0 1502046 -235.01139 -235.01139 1.4593004e-08 3.355516e-08 -2.7405571e-08 3.7629423e-08 -235.01139 0 Loop time of 21.376 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.010049728 -235.011392494 -235.011392494 Force two-norm initial, final = 0.566837 1.25578e-10 Force max component initial, final = 0.52653 8.21247e-11 Final line search alpha, max atom move = 1 8.21247e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 89.51 Neigh | 0.60106 | 0.60106 | 0.60106 | 0.0 | 2.81 Comm | 0.48323 | 0.48323 | 0.48323 | 0.0 | 2.26 Output | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.00 Modify | 0.0031559 | 0.0031559 | 0.0031559 | 0.0 | 0.01 Other | | 1.154 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1502046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502046 -234.97509 -234.97509 39.26552 -54.142865 8.0746987 163.86473 -234.97509 0 1502100 -234.9757 -234.9757 0.72589455 -0.47914898 -0.60925939 3.266092 -234.9757 0 1502200 -234.97572 -234.97572 -0.15489858 -0.24858893 -0.45429103 0.23818421 -234.97572 0 1502300 -234.97572 -234.97572 -0.22822354 -0.19094939 -0.34340545 -0.1503158 -234.97572 0 1502400 -234.97572 -234.97572 0.0017631607 0.00071611296 0.00048853742 0.0040848316 -234.97572 0 1502500 -234.97572 -234.97572 0.0009038162 -0.0043370787 0.0014706426 0.0055778846 -234.97572 0 1502539 -234.97572 -234.97572 -0.00067660567 -0.00034297472 0.00047746586 -0.0021643082 -234.97572 0 Loop time of 9.83497 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 = -234.975086977 -234.975719124 -234.975719124 Force two-norm initial, final = 0.385706 4.90762e-06 Force max component initial, final = 0.357708 4.72445e-06 Final line search alpha, max atom move = 1 4.72445e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8359 | 8.8359 | 8.8359 | 0.0 | 89.84 Neigh | 0.26948 | 0.26948 | 0.26948 | 0.0 | 2.74 Comm | 0.24215 | 0.24215 | 0.24215 | 0.0 | 2.46 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.017724 | 0.017724 | 0.017724 | 0.0 | 0.18 Other | | 0.4695 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1502539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502539 -234.95696 -234.95696 20.70302 -28.100268 4.1953248 86.014004 -234.95696 0 1502600 -234.95713 -234.95713 -3.3775848 -2.5713343 -5.081051 -2.4803691 -234.95713 0 1502700 -234.95714 -234.95714 0.18852711 0.20765915 0.1190352 0.23888699 -234.95714 0 1502800 -234.95714 -234.95714 -0.30049564 -0.27314118 -0.16267852 -0.46566721 -234.95714 0 1502900 -234.95714 -234.95714 0.0022332811 0.0063249303 -0.0073696455 0.0077445584 -234.95714 0 1503000 -234.95714 -234.95714 0.0021974289 0.0048766501 -0.0017895612 0.0035051977 -234.95714 0 1503100 -234.95714 -234.95714 4.9297239e-05 7.4959285e-05 -8.4537665e-05 0.0001574701 -234.95714 0 1503200 -234.95714 -234.95714 -4.8490392e-05 -8.1443426e-05 -5.7326033e-05 -6.7017182e-06 -234.95714 0 1503300 -234.95714 -234.95714 3.7968133e-08 4.6940777e-07 -9.5397629e-07 5.9847291e-07 -234.95714 0 1503400 -234.95714 -234.95714 1.0352235e-08 7.7111618e-09 -2.9977738e-09 2.6343318e-08 -234.95714 0 1503425 -234.95714 -234.95714 -6.7230576e-10 -1.6282067e-08 2.0597188e-08 -6.3320381e-09 -234.95714 0 Loop time of 17.4913 on 1 procs for 886 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.956960746 -234.957141739 -234.957141739 Force two-norm initial, final = 0.202377 6.1551e-11 Force max component initial, final = 0.187788 4.49704e-11 Final line search alpha, max atom move = 1 4.49704e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.035 | 16.035 | 16.035 | 0.0 | 91.67 Neigh | 0.24641 | 0.24641 | 0.24641 | 0.0 | 1.41 Comm | 0.28416 | 0.28416 | 0.28416 | 0.0 | 1.62 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.018767 | 0.018767 | 0.018767 | 0.0 | 0.11 Other | | 0.9069 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503425 -234.95589 -234.95589 0.88230527 -2.5567195 0.19336703 5.0102683 -234.95589 0 1503500 -234.9559 -234.9559 0.021161129 -0.40417642 0.58236754 -0.11470773 -234.9559 0 1503600 -234.9559 -234.9559 -0.48461135 -0.14341688 -0.65509787 -0.6553193 -234.9559 0 1503700 -234.9559 -234.9559 0.13368143 0.3967791 -0.24659012 0.25085531 -234.9559 0 1503800 -234.9559 -234.9559 -0.01182143 -0.037017048 -0.027639921 0.029192678 -234.9559 0 1503900 -234.9559 -234.9559 -0.0056777025 -0.0072550055 0.12891439 -0.13869249 -234.9559 0 1504000 -234.9559 -234.9559 -0.0034315414 -0.0074860102 -0.012136207 0.0093275929 -234.9559 0 1504100 -234.9559 -234.9559 0.0062474013 0.031612847 0.0051685274 -0.018039171 -234.9559 0 1504200 -234.9559 -234.9559 -0.00070317805 -0.00071694452 -0.00073033266 -0.00066225695 -234.9559 0 1504300 -234.9559 -234.9559 -2.0134652e-06 5.1168299e-06 1.7236336e-05 -2.8393561e-05 -234.9559 0 1504341 -234.9559 -234.9559 2.4541029e-06 2.9296579e-06 2.0857462e-06 2.3469048e-06 -234.9559 0 Loop time of 18.2751 on 1 procs for 916 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 = -234.955892245 -234.955904234 -234.955904234 Force two-norm initial, final = 0.0165894 9.53784e-09 Force max component initial, final = 0.0109393 6.39656e-09 Final line search alpha, max atom move = 1 6.39656e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.746 | 16.746 | 16.746 | 0.0 | 91.64 Neigh | 0.074117 | 0.074117 | 0.074117 | 0.0 | 0.41 Comm | 0.33803 | 0.33803 | 0.33803 | 0.0 | 1.85 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.0026486 | 0.0026486 | 0.0026486 | 0.0 | 0.01 Other | | 1.113 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504341 -234.97188 -234.97188 -17.142088 24.211646 -3.5367956 -72.101113 -234.97188 0 1504400 -234.97201 -234.97201 1.3691983 1.6868608 1.1330385 1.2876955 -234.97201 0 1504500 -234.97202 -234.97202 0.2025063 0.32150438 0.17710479 0.10890972 -234.97202 0 1504600 -234.97202 -234.97202 -0.50118274 -0.58465119 -0.41549799 -0.50339905 -234.97202 0 1504700 -234.97202 -234.97202 0.10851421 0.042619194 0.09612974 0.18679368 -234.97202 0 1504800 -234.97202 -234.97202 -0.035673755 -0.10844116 -0.0078265799 0.0092464738 -234.97202 0 1504900 -234.97202 -234.97202 -0.055083432 0.0072383032 -0.067747039 -0.10474156 -234.97202 0 1505000 -234.97202 -234.97202 -0.0055376649 -0.0064148991 -0.0073343994 -0.0028636963 -234.97202 0 1505100 -234.97202 -234.97202 -0.00055368816 0.0041472438 -0.0055218529 -0.00028645542 -234.97202 0 1505200 -234.97202 -234.97202 -9.8225085e-09 -5.8745409e-08 -7.338299e-08 1.0266087e-07 -234.97202 0 1505300 -234.97202 -234.97202 -4.5417207e-09 -8.0963283e-09 -1.6287829e-09 -3.9000509e-09 -234.97202 0 1505345 -234.97202 -234.97202 -2.1282925e-09 -3.861265e-09 -5.922134e-10 -1.9313991e-09 -234.97202 0 Loop time of 20.1408 on 1 procs for 1004 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 = -234.971879634 -234.97201625 -234.97201625 Force two-norm initial, final = 0.170283 1.41816e-11 Force max component initial, final = 0.157424 8.42988e-12 Final line search alpha, max atom move = 1 8.42988e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 91.83 Neigh | 0.21136 | 0.21136 | 0.21136 | 0.0 | 1.05 Comm | 0.43319 | 0.43319 | 0.43319 | 0.0 | 2.15 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.019473 | 0.019473 | 0.019473 | 0.0 | 0.10 Other | | 0.981 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1505345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505345 -235.00473 -235.00473 -36.23844 48.705375 -7.7265561 -149.69414 -235.00473 0 1505400 -235.00526 -235.00526 -17.111276 -13.62459 -18.637786 -19.071454 -235.00526 0 1505500 -235.00528 -235.00528 -0.03422013 -0.19654203 -0.19412842 0.28801006 -235.00528 0 1505600 -235.00528 -235.00528 -0.044924896 -0.35058162 -0.13925396 0.35506089 -235.00528 0 1505700 -235.00528 -235.00528 -0.18086391 -0.19807527 -0.15655102 -0.18796545 -235.00528 0 1505800 -235.00528 -235.00528 0.015008248 -0.11262973 -0.018542512 0.17619699 -235.00528 0 1505900 -235.00528 -235.00528 -0.014379154 -0.010017347 -0.013558289 -0.019561827 -235.00528 0 1506000 -235.00528 -235.00528 0.018584874 0.017291444 0.022804877 0.015658302 -235.00528 0 1506100 -235.00528 -235.00528 0.0073367953 0.0071315911 0.0077913048 0.0070874902 -235.00528 0 1506130 -235.00528 -235.00528 0.00015335277 0.00011742982 0.00012623288 0.00021639561 -235.00528 0 Loop time of 16.0979 on 1 procs for 785 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.004734925 -235.005276871 -235.005276871 Force two-norm initial, final = 0.351762 6.25727e-07 Force max component initial, final = 0.32682 4.72457e-07 Final line search alpha, max atom move = 1 4.72457e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.478 | 14.478 | 14.478 | 0.0 | 89.94 Neigh | 0.39337 | 0.39337 | 0.39337 | 0.0 | 2.44 Comm | 0.26872 | 0.26872 | 0.26872 | 0.0 | 1.67 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.002557 | 0.002557 | 0.002557 | 0.0 | 0.02 Other | | 0.9544 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1506130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506130 -235.05403 -235.05403 -53.293598 71.524345 -10.55329 -220.85185 -235.05403 0 1506200 -235.05519 -235.05519 11.277138 15.154615 12.108964 6.5678369 -235.05519 0 1506300 -235.05522 -235.05522 1.3002877 1.0046918 0.92142663 1.9747448 -235.05522 0 1506400 -235.05522 -235.05522 -0.41267633 -0.45116973 -0.59105629 -0.19580298 -235.05522 0 1506500 -235.05522 -235.05522 0.26875196 -0.097854624 0.2324264 0.67168409 -235.05522 0 1506600 -235.05522 -235.05522 -0.0078914289 -0.01424953 0.011128065 -0.020552822 -235.05522 0 1506698 -235.05522 -235.05522 -0.00052091297 -0.0089976329 -4.250645e-05 0.0074774004 -235.05522 0 Loop time of 12.2012 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 = -235.054026808 -235.05521647 -235.05521647 Force two-norm initial, final = 0.518644 2.57207e-05 Force max component initial, final = 0.482117 1.96366e-05 Final line search alpha, max atom move = 1 1.96366e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 86.44 Neigh | 0.78003 | 0.78003 | 0.78003 | 0.0 | 6.39 Comm | 0.36255 | 0.36255 | 0.36255 | 0.0 | 2.97 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.15 Other | | 0.4937 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506698 -235.11895 -235.11895 -69.190641 91.226107 -13.101467 -285.69656 -235.11895 0 1506700 -235.11909 -235.11909 -33.553065 -49.18195 -43.931177 -7.5460672 -235.11909 0 1506800 -235.12096 -235.12096 0.52978063 0.15140945 0.47501385 0.9629186 -235.12096 0 1506900 -235.12097 -235.12097 -1.2634865 -3.4499311 -1.1621011 0.82157267 -235.12097 0 1507000 -235.12097 -235.12097 -0.75259 0.31714676 -0.98079424 -1.5941225 -235.12097 0 1507100 -235.12097 -235.12097 -0.033247265 -0.75527661 0.6089551 0.046579716 -235.12097 0 1507200 -235.12097 -235.12097 0.011655288 -0.0031166485 0.038286704 -0.00020419189 -235.12097 0 1507297 -235.12097 -235.12097 -0.00017256513 -0.00055852917 -9.7748598e-05 0.00013858239 -235.12097 0 Loop time of 12.6092 on 1 procs for 599 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 = -235.118947178 -235.120972565 -235.120972565 Force two-norm initial, final = 0.670054 2.1593e-06 Force max component initial, final = 0.623563 1.21863e-06 Final line search alpha, max atom move = 1 1.21863e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.088 | 11.088 | 11.088 | 0.0 | 87.94 Neigh | 0.53558 | 0.53558 | 0.53558 | 0.0 | 4.25 Comm | 0.29723 | 0.29723 | 0.29723 | 0.0 | 2.36 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.01 Other | | 0.686 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1507297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507297 -235.19809 -235.19809 -82.626713 108.52994 -14.51302 -341.89706 -235.19809 0 1507300 -235.19856 -235.19856 -3.2731109 -275.66578 168.92295 96.923502 -235.19856 0 1507400 -235.20103 -235.20103 -1.9810694 -0.72787577 -3.8158826 -1.3994497 -235.20103 0 1507500 -235.20105 -235.20105 -3.3608566 -2.1055255 -3.4638097 -4.5132344 -235.20105 0 1507600 -235.20105 -235.20105 -0.2031042 -0.23225449 -0.029127887 -0.34793024 -235.20105 0 1507700 -235.20105 -235.20105 0.0060342115 0.012148169 0.02084218 -0.014887714 -235.20105 0 1507800 -235.20105 -235.20105 -0.0011075023 0.0030520611 -0.0091450576 0.0027704894 -235.20105 0 1507900 -235.20105 -235.20105 -0.00050767382 -0.001021718 -0.00035664856 -0.00014465494 -235.20105 0 1508000 -235.20105 -235.20105 1.5961414e-06 -4.1497878e-06 2.2609686e-05 -1.3671474e-05 -235.20105 0 1508091 -235.20105 -235.20105 -8.0069727e-09 -1.4933423e-08 -1.6820229e-08 7.7327336e-09 -235.20105 0 Loop time of 16.7539 on 1 procs for 794 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 = -235.19809177 -235.201050175 -235.201050175 Force two-norm initial, final = 0.801396 6.89934e-11 Force max component initial, final = 0.746059 3.66967e-11 Final line search alpha, max atom move = 1 3.66967e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.713 | 14.713 | 14.713 | 0.0 | 87.82 Neigh | 0.75196 | 0.75196 | 0.75196 | 0.0 | 4.49 Comm | 0.38483 | 0.38483 | 0.38483 | 0.0 | 2.30 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0024765 | 0.0024765 | 0.0024765 | 0.0 | 0.01 Other | | 0.901 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1508091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508091 -235.28931 -235.28931 -94.059699 119.66738 -14.639339 -387.20714 -235.28931 0 1508100 -235.292 -235.292 -53.640438 -207.72317 66.413917 -19.612054 -235.292 0 1508200 -235.29314 -235.29314 7.6800999 10.36861 2.0754795 10.596211 -235.29314 0 1508300 -235.29318 -235.29318 -0.29263664 -0.56036344 -0.30401093 -0.013535551 -235.29318 0 1508400 -235.29318 -235.29318 -0.47172304 -0.39067909 -0.30079389 -0.72369614 -235.29318 0 1508500 -235.29318 -235.29318 -0.53700102 -0.02141715 -0.71619609 -0.87338983 -235.29318 0 1508600 -235.29318 -235.29318 -0.14363331 -0.20658568 -0.15420758 -0.070106677 -235.29318 0 1508700 -235.29318 -235.29318 0.00038309471 0.0010978934 -0.0012507133 0.001302104 -235.29318 0 1508800 -235.29318 -235.29318 1.6097801e-06 -0.00021692767 -0.00014612629 0.0003678833 -235.29318 0 1508850 -235.29318 -235.29318 -4.3624421e-05 -4.079004e-05 -3.9950288e-05 -5.0132935e-05 -235.29318 0 Loop time of 15.9855 on 1 procs for 759 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 = -235.289311669 -235.293182964 -235.293182964 Force two-norm initial, final = 0.905396 2.52856e-07 Force max component initial, final = 0.844707 1.09377e-07 Final line search alpha, max atom move = 1 1.09377e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.871 | 13.871 | 13.871 | 0.0 | 86.77 Neigh | 0.73013 | 0.73013 | 0.73013 | 0.0 | 4.57 Comm | 0.33212 | 0.33212 | 0.33212 | 0.0 | 2.08 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.018673 | 0.018673 | 0.018673 | 0.0 | 0.12 Other | | 1.033 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1508850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508850 -235.38944 -235.38944 -100.85705 125.51426 -12.78207 -415.30334 -235.38944 0 1508900 -235.39379 -235.39379 2.310245 2.5119898 5.8834873 -1.4647423 -235.39379 0 1509000 -235.394 -235.394 0.62904347 2.168248 0.82423241 -1.10535 -235.394 0 1509100 -235.39401 -235.39401 -0.33656231 -0.20622933 -0.53691618 -0.26654141 -235.39401 0 1509200 -235.39401 -235.39401 -0.31949013 0.11857356 -0.64295438 -0.43408957 -235.39401 0 1509300 -235.39401 -235.39401 -0.14772353 -0.34603526 -0.021065455 -0.076069882 -235.39401 0 1509400 -235.39401 -235.39401 0.029568159 0.047678052 0.021124883 0.019901541 -235.39401 0 1509500 -235.39401 -235.39401 -0.013044133 -0.039740073 -0.022629936 0.023237611 -235.39401 0 1509589 -235.39401 -235.39401 6.3664993e-05 7.929907e-05 0.00039962488 -0.00028792897 -235.39401 0 Loop time of 15.9304 on 1 procs for 739 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 = -235.389436246 -235.394006331 -235.394006331 Force two-norm initial, final = 0.969319 4.5093e-06 Force max component initial, final = 0.905729 1.09251e-06 Final line search alpha, max atom move = 1 1.09251e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 85.73 Neigh | 1.0919 | 1.0919 | 1.0919 | 0.0 | 6.85 Comm | 0.3219 | 0.3219 | 0.3219 | 0.0 | 2.02 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.01 Other | | 0.8567 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 134 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 : 1509589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509589 -235.49386 -235.49386 -103.87846 122.24985 -9.0475674 -424.83767 -235.49386 0 1509600 -235.49779 -235.49779 -22.445873 27.835861 -49.454836 -45.718644 -235.49779 0 1509700 -235.4987 -235.4987 3.5841785 3.4441156 3.1938614 4.1145584 -235.4987 0 1509800 -235.49874 -235.49874 -2.317067 -2.4878203 -2.2477052 -2.2156756 -235.49874 0 1509900 -235.49874 -235.49874 0.10765268 0.19184851 0.0022691273 0.1288404 -235.49874 0 1510000 -235.49874 -235.49874 0.035632088 0.18890926 0.071378101 -0.1533911 -235.49874 0 1510100 -235.49874 -235.49874 0.011754549 -0.054979148 -0.023708788 0.11395158 -235.49874 0 1510200 -235.49874 -235.49874 0.077619194 -0.033491641 0.11190738 0.15444185 -235.49874 0 1510300 -235.49874 -235.49874 -0.008746955 -0.0031865498 -0.0079057508 -0.015148564 -235.49874 0 1510400 -235.49874 -235.49874 0.0022018713 -0.0066816965 0.015046084 -0.0017587735 -235.49874 0 1510452 -235.49874 -235.49874 0.0014230597 0.0041329262 0.00017274853 -3.6495585e-05 -235.49874 0 Loop time of 18.281 on 1 procs for 863 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 = -235.493860942 -235.498744496 -235.498744496 Force two-norm initial, final = 0.98775 9.12703e-06 Force max component initial, final = 0.926231 9.00572e-06 Final line search alpha, max atom move = 1 9.00572e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.719 | 15.719 | 15.719 | 0.0 | 85.99 Neigh | 1.0374 | 1.0374 | 1.0374 | 0.0 | 5.67 Comm | 0.48949 | 0.48949 | 0.48949 | 0.0 | 2.68 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0026362 | 0.0026362 | 0.0026362 | 0.0 | 0.01 Other | | 1.032 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510452 -235.59647 -235.59647 -100.20646 109.61616 -1.7437218 -408.49182 -235.59647 0 1510500 -235.60078 -235.60078 6.144025 9.8796781 -2.1162093 10.668606 -235.60078 0 1510600 -235.60107 -235.60107 2.4447025 9.5713423 -1.2150685 -1.0221662 -235.60107 0 1510700 -235.60109 -235.60109 -0.67452996 0.91844224 -0.36544681 -2.5765853 -235.60109 0 1510800 -235.60109 -235.60109 -0.28832207 -0.28543195 0.18077777 -0.76031203 -235.60109 0 1510900 -235.60109 -235.60109 -0.19814108 -0.11602773 -0.4227022 -0.055693301 -235.60109 0 1511000 -235.60109 -235.60109 0.043421373 0.0061427073 0.066977529 0.057143882 -235.60109 0 1511100 -235.60109 -235.60109 -0.0036694786 -0.019274566 0.013835371 -0.0055692414 -235.60109 0 1511200 -235.60109 -235.60109 0.0024653179 0.0030694791 0.003401031 0.00092544368 -235.60109 0 1511300 -235.60109 -235.60109 4.5693928e-06 1.1735604e-05 1.1059874e-05 -9.0873e-06 -235.60109 0 1511400 -235.60109 -235.60109 3.2502128e-06 2.174346e-06 1.1076069e-06 6.4686854e-06 -235.60109 0 1511500 -235.60109 -235.60109 2.6111511e-09 9.7533331e-10 8.0605207e-09 -1.2024008e-09 -235.60109 0 1511508 -235.60109 -235.60109 -1.6353467e-09 -1.7499012e-09 -2.3592049e-09 -7.9693399e-10 -235.60109 0 Loop time of 22.5951 on 1 procs for 1056 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 = -235.596468363 -235.601091188 -235.601091188 Force two-norm initial, final = 0.945297 2.6234e-11 Force max component initial, final = 0.890315 7.50901e-12 Final line search alpha, max atom move = 1 7.50901e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 86.58 Neigh | 1.237 | 1.237 | 1.237 | 0.0 | 5.47 Comm | 0.51415 | 0.51415 | 0.51415 | 0.0 | 2.28 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 0.01 Other | | 1.277 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 178 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 : 1511508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511508 -235.68967 -235.68967 -90.13321 85.695527 8.3719962 -364.46715 -235.68967 0 1511600 -235.69338 -235.69338 0.10661836 9.4211002 -11.131606 2.0303607 -235.69338 0 1511700 -235.69341 -235.69341 -2.5777769 3.5663521 -2.6094123 -8.6902706 -235.69341 0 1511800 -235.69342 -235.69342 0.0066908578 -0.12862946 0.052542324 0.096159708 -235.69342 0 1511900 -235.69342 -235.69342 -0.023156156 -0.0099987258 -0.079012042 0.019542301 -235.69342 0 1512000 -235.69342 -235.69342 -0.050963411 -0.049976631 -0.034413855 -0.068499747 -235.69342 0 1512100 -235.69342 -235.69342 -0.012822945 -0.017403639 -0.015059672 -0.0060055245 -235.69342 0 1512200 -235.69342 -235.69342 -0.0018251757 -0.0036352136 -0.0033869004 0.001546587 -235.69342 0 1512300 -235.69342 -235.69342 -8.4692454e-06 -3.4716415e-05 -4.7504682e-05 5.6813361e-05 -235.69342 0 1512400 -235.69342 -235.69342 -1.4230164e-06 -1.5373839e-06 -1.3466035e-06 -1.3850619e-06 -235.69342 0 1512500 -235.69342 -235.69342 -7.0926149e-09 5.9637754e-09 -8.8639367e-09 -1.8377683e-08 -235.69342 0 1512552 -235.69342 -235.69342 -5.5140893e-09 -2.074025e-09 -1.5050592e-08 5.8234934e-10 -235.69342 0 Loop time of 21.8622 on 1 procs for 1044 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 = -235.689667405 -235.693416771 -235.693416771 Force two-norm initial, final = 0.837538 3.35701e-11 Force max component initial, final = 0.794131 3.27868e-11 Final line search alpha, max atom move = 1 3.27868e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.218 | 19.218 | 19.218 | 0.0 | 87.90 Neigh | 0.93758 | 0.93758 | 0.93758 | 0.0 | 4.29 Comm | 0.38834 | 0.38834 | 0.38834 | 0.0 | 1.78 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.00 Modify | 0.019233 | 0.019233 | 0.019233 | 0.0 | 0.09 Other | | 1.299 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 1512552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512552 -235.76511 -235.76511 -72.563148 51.451299 21.820225 -290.96097 -235.76511 0 1512600 -235.76744 -235.76744 8.2908169 15.815591 2.002463 7.0543967 -235.76744 0 1512700 -235.76753 -235.76753 0.25645047 -2.4501312 1.7176175 1.5018651 -235.76753 0 1512800 -235.76753 -235.76753 -1.4985954 -2.0981895 -1.9763521 -0.42124458 -235.76753 0 1512900 -235.76754 -235.76754 0.30028438 0.47873379 -0.064858713 0.48697805 -235.76754 0 1513000 -235.76754 -235.76754 -0.070353739 -0.066749327 -0.057219755 -0.087092134 -235.76754 0 1513100 -235.76754 -235.76754 0.038481467 0.021334285 -0.035105154 0.12921527 -235.76754 0 1513200 -235.76754 -235.76754 -0.057632711 -0.020372321 -0.028085231 -0.12444058 -235.76754 0 1513300 -235.76754 -235.76754 0.021580798 0.0088390924 0.050409781 0.00549352 -235.76754 0 1513400 -235.76754 -235.76754 -0.0036991714 -0.010047623 0.0078663446 -0.0089162355 -235.76754 0 1513500 -235.76754 -235.76754 -0.00094332791 -0.0017409683 -0.0023275834 0.001238568 -235.76754 0 1513543 -235.76754 -235.76754 -0.0015333494 -0.0038113775 -0.0040851663 0.0032964955 -235.76754 0 Loop time of 20.7373 on 1 procs for 991 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 = -235.765112413 -235.767536339 -235.767536339 Force two-norm initial, final = 0.663117 1.44136e-05 Force max component initial, final = 0.633809 8.89719e-06 Final line search alpha, max atom move = 1 8.89719e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 89.10 Neigh | 0.60188 | 0.60188 | 0.60188 | 0.0 | 2.90 Comm | 0.5028 | 0.5028 | 0.5028 | 0.0 | 2.42 Output | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.08 Modify | 0.0030606 | 0.0030606 | 0.0030606 | 0.0 | 0.01 Other | | 1.135 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513543 -235.81515 -235.81515 -47.942889 8.9710902 37.447554 -190.24731 -235.81515 0 1513600 -235.81615 -235.81615 -2.1721326 -9.0487963 -4.6032028 7.1356014 -235.81615 0 1513700 -235.81621 -235.81621 -0.21206472 0.084147855 -0.19250475 -0.52783726 -235.81621 0 1513800 -235.81622 -235.81622 -0.20099512 -0.33025058 0.61790826 -0.89064303 -235.81622 0 1513900 -235.81622 -235.81622 -0.015311281 -0.024022842 -0.0063507094 -0.015560292 -235.81622 0 1514000 -235.81622 -235.81622 -0.0028623836 -0.0023946448 -0.024516742 0.018324236 -235.81622 0 1514100 -235.81622 -235.81622 -0.00087316885 0.0048915722 -0.0075043583 -6.7205114e-06 -235.81622 0 1514200 -235.81622 -235.81622 -0.00032544424 0.0022395995 -0.012831981 0.0096160491 -235.81622 0 1514203 -235.81622 -235.81622 0.00091137029 0.011013174 -0.01114899 0.0028699271 -235.81622 0 Loop time of 14.3644 on 1 procs for 660 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 = -235.815153898 -235.816215282 -235.816215282 Force two-norm initial, final = 0.434745 4.0998e-05 Force max component initial, final = 0.41434 2.42775e-05 Final line search alpha, max atom move = 1 2.42775e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.161 | 12.161 | 12.161 | 0.0 | 84.66 Neigh | 0.98952 | 0.98952 | 0.98952 | 0.0 | 6.89 Comm | 0.37727 | 0.37727 | 0.37727 | 0.0 | 2.63 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.01 Other | | 0.8339 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 128 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 : 1514203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514203 -235.83474 -235.83474 -18.332525 -37.781649 54.654794 -71.870721 -235.83474 0 1514300 -235.83493 -235.83493 -1.7607197 -3.0202338 -1.3935792 -0.86834633 -235.83493 0 1514400 -235.83493 -235.83493 -0.86071909 -0.27532275 -0.74603297 -1.5608016 -235.83493 0 1514500 -235.83493 -235.83493 -0.61623337 -0.16548717 -0.72661182 -0.95660112 -235.83493 0 1514600 -235.83493 -235.83493 -0.0016666685 -0.018973048 -0.13790506 0.1518781 -235.83493 0 1514700 -235.83493 -235.83493 0.15740157 0.25114989 0.14182468 0.079230131 -235.83493 0 1514800 -235.83493 -235.83493 0.011202217 0.032988518 -0.053356723 0.053974856 -235.83493 0 1514900 -235.83493 -235.83493 -0.023730374 -0.018851629 -0.03557847 -0.016761023 -235.83493 0 1515000 -235.83493 -235.83493 0.029280311 0.021573925 0.028643454 0.037623552 -235.83493 0 1515100 -235.83493 -235.83493 0.011391086 0.019212083 0.0041456903 0.010815484 -235.83493 0 1515200 -235.83493 -235.83493 0.017848957 0.018734299 0.019413983 0.015398589 -235.83493 0 1515300 -235.83493 -235.83493 -0.00037281408 0.0011507722 -0.0033533122 0.0010840977 -235.83493 0 1515400 -235.83493 -235.83493 -1.5856691e-05 -1.9300134e-05 0.00011256187 -0.00014083181 -235.83493 0 1515500 -235.83493 -235.83493 -9.2511924e-05 -0.0001184409 -0.00019326296 3.4168085e-05 -235.83493 0 1515600 -235.83493 -235.83493 -2.8702472e-06 -5.0489021e-06 -2.7184437e-06 -8.4339601e-07 -235.83493 0 1515608 -235.83493 -235.83493 -7.2039415e-07 -3.916698e-07 -5.5271944e-07 -1.2167932e-06 -235.83493 0 Loop time of 28.4385 on 1 procs for 1405 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 = -235.83474249 -235.834932652 -235.834932652 Force two-norm initial, final = 0.217347 4.39803e-09 Force max component initial, final = 0.156508 2.64982e-09 Final line search alpha, max atom move = 1 2.64982e-09 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.013 | 26.013 | 26.013 | 0.0 | 91.47 Neigh | 0.35241 | 0.35241 | 0.35241 | 0.0 | 1.24 Comm | 0.56081 | 0.56081 | 0.56081 | 0.0 | 1.97 Output | 0.017016 | 0.017016 | 0.017016 | 0.0 | 0.06 Modify | 0.02005 | 0.02005 | 0.02005 | 0.0 | 0.07 Other | | 1.476 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1515608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515608 -235.8231 -235.8231 11.610473 -83.319425 69.321123 48.829722 -235.8231 0 1515700 -235.82322 -235.82322 -0.34907987 0.15810918 -0.86968684 -0.33566196 -235.82322 0 1515800 -235.82322 -235.82322 -0.84676237 -1.6020376 -0.17038941 -0.76786006 -235.82322 0 1515900 -235.82322 -235.82322 -0.24721772 -0.30731033 -0.60678311 0.17244028 -235.82322 0 1516000 -235.82322 -235.82322 -0.046744456 -0.067688661 -0.013256658 -0.059288049 -235.82322 0 1516100 -235.82322 -235.82322 -0.0070173307 0.030292248 -0.020554352 -0.030789888 -235.82322 0 1516200 -235.82322 -235.82322 0.0039556932 0.033253574 -0.0059990739 -0.01538742 -235.82322 0 1516300 -235.82322 -235.82322 0.0006784843 0.0044076824 0.00053736645 -0.002909596 -235.82322 0 1516400 -235.82322 -235.82322 7.5452484e-10 4.5736915e-07 -2.5531191e-07 -1.9979366e-07 -235.82322 0 1516500 -235.82322 -235.82322 3.1703248e-08 3.0845978e-08 2.1282965e-08 4.2980801e-08 -235.82322 0 1516546 -235.82322 -235.82322 8.063484e-10 4.9499365e-09 3.35965e-10 -2.8668563e-09 -235.82322 0 Loop time of 19.1102 on 1 procs for 938 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 = -235.823103908 -235.823224627 -235.823224627 Force two-norm initial, final = 0.260715 1.29835e-11 Force max component initial, final = 0.18143 1.07806e-11 Final line search alpha, max atom move = 1 1.07806e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.435 | 17.435 | 17.435 | 0.0 | 91.23 Neigh | 0.24984 | 0.24984 | 0.24984 | 0.0 | 1.31 Comm | 0.35383 | 0.35383 | 0.35383 | 0.0 | 1.85 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.018976 | 0.018976 | 0.018976 | 0.0 | 0.10 Other | | 1.052 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1516546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516546 -235.78407 -235.78407 39.250996 -121.33207 80.960953 158.12411 -235.78407 0 1516600 -235.78479 -235.78479 0.96260114 1.4720216 -1.9268508 3.3426327 -235.78479 0 1516700 -235.78481 -235.78481 0.85239872 0.91749469 0.79611571 0.84358577 -235.78481 0 1516800 -235.78481 -235.78481 0.1244181 0.30225871 0.10797199 -0.036976392 -235.78481 0 1516900 -235.78481 -235.78481 -0.099800015 -0.11582108 -0.099194798 -0.084384169 -235.78481 0 1517000 -235.78481 -235.78481 0.10818929 0.082241688 0.1022377 0.14008847 -235.78481 0 1517100 -235.78481 -235.78481 -0.0090853644 -0.046590853 0.043974638 -0.024639878 -235.78481 0 1517200 -235.78481 -235.78481 -0.094293016 -0.15527669 -0.050680247 -0.076922112 -235.78481 0 1517300 -235.78481 -235.78481 0.0097248314 0.0088348076 0.0099728072 0.010366879 -235.78481 0 1517400 -235.78481 -235.78481 4.260469e-06 4.4020853e-05 -5.2683093e-05 2.1443647e-05 -235.78481 0 1517500 -235.78481 -235.78481 1.0108905e-06 -1.1565277e-05 1.1908292e-05 2.6896563e-06 -235.78481 0 1517600 -235.78481 -235.78481 2.8271998e-09 6.0320935e-09 -2.0832762e-08 2.3282268e-08 -235.78481 0 1517700 -235.78481 -235.78481 1.8958546e-09 -4.3127545e-11 -1.4550472e-09 7.1857386e-09 -235.78481 0 1517800 -235.78481 -235.78481 -1.6686652e-08 -2.0201881e-08 -1.0064355e-08 -1.9793721e-08 -235.78481 0 1517828 -235.78481 -235.78481 1.5442588e-09 1.3606801e-09 1.1295433e-09 2.1425531e-09 -235.78481 0 Loop time of 26.1189 on 1 procs for 1282 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 = -235.784066221 -235.784813592 -235.784813592 Force two-norm initial, final = 0.476006 6.7817e-12 Force max component initial, final = 0.34433 4.66525e-12 Final line search alpha, max atom move = 1 4.66525e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.771 | 23.771 | 23.771 | 0.0 | 91.01 Neigh | 0.40711 | 0.40711 | 0.40711 | 0.0 | 1.56 Comm | 0.43663 | 0.43663 | 0.43663 | 0.0 | 1.67 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.00 Modify | 0.020023 | 0.020023 | 0.020023 | 0.0 | 0.08 Other | | 1.484 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1517828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517828 -235.72477 -235.72477 59.472137 -149.16411 85.820459 241.76006 -235.72477 0 1517900 -235.72636 -235.72636 4.3093572 21.359197 -20.60229 12.171165 -235.72636 0 1518000 -235.7264 -235.7264 -0.98461979 -0.4503269 -0.96731425 -1.5362182 -235.7264 0 1518100 -235.7264 -235.7264 -0.25680383 0.1008831 -0.58863658 -0.28265802 -235.7264 0 1518200 -235.7264 -235.7264 -0.051179771 -0.08794925 0.03444914 -0.1000392 -235.7264 0 1518300 -235.7264 -235.7264 -0.0076295397 -0.014450523 -0.005067212 -0.0033708842 -235.7264 0 1518400 -235.7264 -235.7264 -0.00257164 -0.0028280846 -0.00058899621 -0.0042978392 -235.7264 0 1518434 -235.7264 -235.7264 -0.00056656282 -0.00067768114 0.00044125114 -0.0014632585 -235.7264 0 Loop time of 12.6926 on 1 procs for 606 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 = -235.724768605 -235.726402514 -235.726402514 Force two-norm initial, final = 0.658742 4.06999e-06 Force max component initial, final = 0.526507 3.18635e-06 Final line search alpha, max atom move = 1 3.18635e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 88.95 Neigh | 0.53787 | 0.53787 | 0.53787 | 0.0 | 4.24 Comm | 0.25093 | 0.25093 | 0.25093 | 0.0 | 1.98 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.01815 | 0.01815 | 0.01815 | 0.0 | 0.14 Other | | 0.5958 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1518434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518434 -235.65365 -235.65365 72.981574 -162.52322 86.367716 295.10022 -235.65365 0 1518500 -235.65593 -235.65593 -4.1040699 2.3795209 -7.3502534 -7.3414771 -235.65593 0 1518600 -235.65599 -235.65599 -0.24162134 -0.55023776 0.42074216 -0.59536844 -235.65599 0 1518700 -235.65599 -235.65599 -0.023095604 -0.29113272 0.098297894 0.12354801 -235.65599 0 1518800 -235.65599 -235.65599 -0.034782672 -0.0083159889 -0.045409978 -0.050622047 -235.65599 0 1518900 -235.65599 -235.65599 -0.034033498 -0.02990887 -0.056794295 -0.015397331 -235.65599 0 1519000 -235.65599 -235.65599 -0.017072862 -0.025980966 -0.0018718491 -0.023365771 -235.65599 0 1519100 -235.65599 -235.65599 -0.0034032621 -0.00259693 -0.016089798 0.0084769419 -235.65599 0 1519200 -235.65599 -235.65599 0.00031646212 0.0002828886 0.00027104839 0.00039544937 -235.65599 0 1519300 -235.65599 -235.65599 2.216042e-08 2.6896483e-08 3.6557329e-08 3.0274491e-09 -235.65599 0 1519400 -235.65599 -235.65599 2.0523567e-09 -3.2732649e-09 6.8717619e-09 2.5585732e-09 -235.65599 0 1519423 -235.65599 -235.65599 -1.8446621e-09 -5.055517e-09 -3.1124598e-09 2.6339904e-09 -235.65599 0 Loop time of 20.5457 on 1 procs for 989 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 = -235.653652076 -235.65599162 -235.65599162 Force two-norm initial, final = 0.773098 1.66864e-11 Force max component initial, final = 0.642769 1.10168e-11 Final line search alpha, max atom move = 1 1.10168e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 88.75 Neigh | 0.56977 | 0.56977 | 0.56977 | 0.0 | 2.77 Comm | 0.51568 | 0.51568 | 0.51568 | 0.0 | 2.51 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.023324 | 0.023324 | 0.023324 | 0.0 | 0.11 Other | | 1.203 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1519423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519423 -235.57869 -235.57869 78.613347 -163.65874 81.93798 317.5608 -235.57869 0 1519500 -235.58126 -235.58126 0.79619665 0.49173055 2.3977588 -0.50089945 -235.58126 0 1519600 -235.58131 -235.58131 -0.22947709 -0.65671497 -0.089945509 0.058229216 -235.58131 0 1519700 -235.58131 -235.58131 0.55062122 0.34740057 0.86916159 0.4353015 -235.58131 0 1519800 -235.58131 -235.58131 0.19273005 0.25320373 0.1875126 0.13747381 -235.58131 0 1519900 -235.58131 -235.58131 0.023930861 0.02562828 -0.055271869 0.10143617 -235.58131 0 1520000 -235.58131 -235.58131 0.01836991 0.022087784 0.0038414008 0.029180546 -235.58131 0 1520100 -235.58131 -235.58131 -0.00062675655 -0.0021974717 -0.0139438 0.014261002 -235.58131 0 1520200 -235.58131 -235.58131 0.0013121852 0.001160384 0.00096230166 0.0018138698 -235.58131 0 1520300 -235.58131 -235.58131 -7.5444948e-09 -3.4376425e-09 -1.0700565e-08 -8.4952768e-09 -235.58131 0 1520305 -235.58131 -235.58131 9.1672111e-09 2.9355331e-08 -5.8754438e-08 5.690074e-08 -235.58131 0 Loop time of 18.3655 on 1 procs for 882 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 = -235.578691764 -235.581313433 -235.581313433 Force two-norm initial, final = 0.815236 1.92925e-10 Force max component initial, final = 0.691823 1.28008e-10 Final line search alpha, max atom move = 1 1.28008e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.207 | 16.207 | 16.207 | 0.0 | 88.25 Neigh | 0.65184 | 0.65184 | 0.65184 | 0.0 | 3.55 Comm | 0.55357 | 0.55357 | 0.55357 | 0.0 | 3.01 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0026164 | 0.0026164 | 0.0026164 | 0.0 | 0.01 Other | | 0.9496 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1520305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520305 -235.50645 -235.50645 75.984847 -153.59485 73.161644 308.38774 -235.50645 0 1520400 -235.50888 -235.50888 0.83120376 3.0806751 0.83395114 -1.421015 -235.50888 0 1520500 -235.5089 -235.5089 -0.29922589 0.91316929 -1.6258175 -0.1850295 -235.5089 0 1520600 -235.50891 -235.50891 -1.599232 -0.852667 -1.2303069 -2.7147221 -235.50891 0 1520700 -235.50891 -235.50891 -0.21145038 -0.060350108 -0.34318345 -0.23081758 -235.50891 0 1520800 -235.50891 -235.50891 -0.016331576 0.017543726 -0.15516104 0.088622589 -235.50891 0 1520900 -235.50891 -235.50891 -0.015332214 -0.1495086 -0.0080137977 0.11152575 -235.50891 0 1521000 -235.50891 -235.50891 0.022473164 0.031328345 0.0099627122 0.026128435 -235.50891 0 1521100 -235.50891 -235.50891 0.0074579072 0.02734327 -0.0073668576 0.0023973088 -235.50891 0 1521200 -235.50891 -235.50891 0.00045606991 0.0002423143 -0.0001656614 0.0012915568 -235.50891 0 1521300 -235.50891 -235.50891 0.00021247882 -0.00034074755 5.2870946e-05 0.00092531307 -235.50891 0 1521341 -235.50891 -235.50891 1.351418e-07 1.6587289e-06 1.3951538e-06 -2.6484573e-06 -235.50891 0 Loop time of 21.2762 on 1 procs for 1036 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 = -235.506451703 -235.508906534 -235.508906534 Force two-norm initial, final = 0.783856 3.63011e-08 Force max component initial, final = 0.67198 8.54868e-09 Final line search alpha, max atom move = 1 8.54868e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 90.19 Neigh | 0.54741 | 0.54741 | 0.54741 | 0.0 | 2.57 Comm | 0.28691 | 0.28691 | 0.28691 | 0.0 | 1.35 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.0028207 | 0.0028207 | 0.0028207 | 0.0 | 0.01 Other | | 1.25 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 80 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521341 -235.4419 -235.4419 68.40111 -135.05495 62.157498 278.10079 -235.4419 0 1521400 -235.44381 -235.44381 -2.74944 -1.058207 -0.91338517 -6.2767278 -235.44381 0 1521500 -235.44387 -235.44387 0.6412072 1.05226 -0.5531005 1.4244621 -235.44387 0 1521600 -235.44387 -235.44387 0.36780292 0.43673403 0.9064405 -0.23976577 -235.44387 0 1521700 -235.44387 -235.44387 0.011112142 0.14474761 0.078916196 -0.19032738 -235.44387 0 1521800 -235.44387 -235.44387 -0.020993259 -0.075216947 -0.0054506291 0.017687799 -235.44387 0 1521900 -235.44387 -235.44387 0.017500819 0.013741569 0.02215294 0.01660795 -235.44387 0 1522000 -235.44387 -235.44387 0.0059980883 0.0070013896 0.0038800271 0.0071128483 -235.44387 0 1522100 -235.44387 -235.44387 3.0471329e-05 6.695033e-06 3.7069217e-05 4.7649737e-05 -235.44387 0 1522200 -235.44387 -235.44387 7.5114391e-10 -2.9448342e-09 -1.0895492e-09 6.2878151e-09 -235.44387 0 1522227 -235.44387 -235.44387 -8.8291817e-09 1.2145176e-09 -2.6649841e-08 -1.0522216e-09 -235.44387 0 Loop time of 18.186 on 1 procs for 886 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 = -235.441895518 -235.443868137 -235.443868137 Force two-norm initial, final = 0.702068 6.04368e-11 Force max component initial, final = 0.606111 5.80874e-11 Final line search alpha, max atom move = 1 5.80874e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.344 | 16.344 | 16.344 | 0.0 | 89.87 Neigh | 0.61616 | 0.61616 | 0.61616 | 0.0 | 3.39 Comm | 0.338 | 0.338 | 0.338 | 0.0 | 1.86 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.01 Other | | 0.8854 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1522227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522227 -235.38852 -235.38852 57.270623 -110.23301 49.826648 232.21823 -235.38852 0 1522300 -235.38985 -235.38985 -3.9202946 6.8888368 -16.129915 -2.5198058 -235.38985 0 1522400 -235.38988 -235.38988 -0.061499265 -0.63018581 0.24910984 0.19657817 -235.38988 0 1522500 -235.38988 -235.38988 -0.13487567 -0.61507467 0.58774232 -0.37729467 -235.38988 0 1522600 -235.38988 -235.38988 -0.41580027 0.028803104 -0.27799164 -0.99821228 -235.38988 0 1522700 -235.38988 -235.38988 -0.0060156045 0.012141991 0.0080518301 -0.038240635 -235.38988 0 1522800 -235.38988 -235.38988 -0.017109371 -0.0086916857 -0.0084572626 -0.034179164 -235.38988 0 1522900 -235.38988 -235.38988 -0.0037741876 -0.0106413 -0.0093180317 0.0086367692 -235.38988 0 1523000 -235.38988 -235.38988 -0.0031893144 -0.0020707287 -0.0045510664 -0.0029461481 -235.38988 0 1523100 -235.38988 -235.38988 -7.6958199e-05 -6.3795299e-05 -1.3798614e-05 -0.00015328068 -235.38988 0 1523109 -235.38988 -235.38988 -0.00014106228 -0.00014164334 -0.00025920304 -2.2340455e-05 -235.38988 0 Loop time of 18.0989 on 1 procs for 882 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 = -235.388520454 -235.389882281 -235.389882281 Force two-norm initial, final = 0.583032 8.20719e-07 Force max component initial, final = 0.506214 5.65087e-07 Final line search alpha, max atom move = 1 5.65087e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.19 | 16.19 | 16.19 | 0.0 | 89.45 Neigh | 0.5854 | 0.5854 | 0.5854 | 0.0 | 3.23 Comm | 0.40461 | 0.40461 | 0.40461 | 0.0 | 2.24 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.0025074 | 0.0025074 | 0.0025074 | 0.0 | 0.01 Other | | 0.9158 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43090 ave 43090 max 43090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43090 Ave neighs/atom = 371.466 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 : 1523109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523109 -235.34871 -235.34871 41.694425 -83.13648 35.405321 172.81443 -235.34871 0 1523200 -235.34947 -235.34947 1.4738842 -1.0886112 4.3819824 1.1282814 -235.34947 0 1523300 -235.34947 -235.34947 -0.13130049 -1.2591709 0.95961711 -0.094347693 -235.34947 0 1523400 -235.34947 -235.34947 -0.21163704 -0.93032661 0.23177308 0.063642412 -235.34947 0 1523500 -235.34948 -235.34948 -0.13068745 0.027708934 -0.098062682 -0.3217086 -235.34948 0 1523600 -235.34948 -235.34948 -0.033269279 -0.035712828 -0.042025718 -0.022069292 -235.34948 0 1523700 -235.34948 -235.34948 0.0034959866 0.0025667474 0.0042160591 0.0037051533 -235.34948 0 1523800 -235.34948 -235.34948 -0.00035696896 -0.00019560024 -0.00036218789 -0.00051311877 -235.34948 0 1523900 -235.34948 -235.34948 -1.2320472e-08 -1.2073767e-08 -1.3313376e-08 -1.1574272e-08 -235.34948 0 1523919 -235.34948 -235.34948 4.4429445e-09 5.450251e-08 -4.0123872e-08 -1.049804e-09 -235.34948 0 Loop time of 16.7483 on 1 procs for 810 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 = -235.348713855 -235.349475205 -235.349475205 Force two-norm initial, final = 0.434358 1.51062e-10 Force max component initial, final = 0.376781 1.18857e-10 Final line search alpha, max atom move = 1 1.18857e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.974 | 14.974 | 14.974 | 0.0 | 89.40 Neigh | 0.5508 | 0.5508 | 0.5508 | 0.0 | 3.29 Comm | 0.39044 | 0.39044 | 0.39044 | 0.0 | 2.33 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 0.01 Other | | 0.8304 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523919 -235.32394 -235.32394 26.41392 -50.834806 22.062798 108.01377 -235.32394 0 1524000 -235.32424 -235.32424 0.10851611 0.012373037 -0.06517412 0.3783494 -235.32424 0 1524100 -235.32424 -235.32424 -0.075598254 -0.071616069 -0.13505347 -0.020125228 -235.32424 0 1524200 -235.32424 -235.32424 0.022573567 0.0083929934 -0.048181282 0.10750899 -235.32424 0 1524300 -235.32424 -235.32424 -0.0062886213 -0.0043482106 -0.0088731095 -0.0056445439 -235.32424 0 1524400 -235.32424 -235.32424 1.2712271e-05 -0.00061065029 0.00026291266 0.00038587444 -235.32424 0 1524500 -235.32424 -235.32424 0.00021782316 0.00019994358 0.00022600666 0.00022751924 -235.32424 0 1524600 -235.32424 -235.32424 -4.6041428e-07 1.0692079e-05 -5.1707794e-06 -6.9025426e-06 -235.32424 0 1524700 -235.32424 -235.32424 -9.6357592e-09 -2.5237279e-08 -3.5922462e-09 -7.7752099e-11 -235.32424 0 1524777 -235.32424 -235.32424 -9.7541139e-09 3.0977213e-08 -9.8789067e-09 -5.0360648e-08 -235.32424 0 Loop time of 17.193 on 1 procs for 858 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 = -235.323936444 -235.324239366 -235.324239366 Force two-norm initial, final = 0.270533 1.31813e-10 Force max component initial, final = 0.235527 1.0981e-10 Final line search alpha, max atom move = 1 1.0981e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.651 | 15.651 | 15.651 | 0.0 | 91.03 Neigh | 0.18709 | 0.18709 | 0.18709 | 0.0 | 1.09 Comm | 0.32054 | 0.32054 | 0.32054 | 0.0 | 1.86 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.01861 | 0.01861 | 0.01861 | 0.0 | 0.11 Other | | 1.015 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1524777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524777 -235.31502 -235.31502 8.5625251 -19.079247 7.6760486 37.090773 -235.31502 0 1524800 -235.31506 -235.31506 0.75352231 1.3761826 5.0879319 -4.2035476 -235.31506 0 1524900 -235.31507 -235.31507 -0.13186939 -0.071465005 0.13809466 -0.46223783 -235.31507 0 1525000 -235.31507 -235.31507 0.20254223 0.25565507 0.2092966 0.14267503 -235.31507 0 1525100 -235.31507 -235.31507 -0.1884629 -0.16052303 -0.15090579 -0.25395988 -235.31507 0 1525200 -235.31507 -235.31507 -0.18092176 -0.26411353 0.031835076 -0.31048683 -235.31507 0 1525300 -235.31507 -235.31507 0.00041762791 0.0013091325 0.0018609952 -0.001917244 -235.31507 0 1525400 -235.31507 -235.31507 0.00089991611 0.0015549563 -0.00091842201 0.002063214 -235.31507 0 1525500 -235.31507 -235.31507 -2.3811082e-06 -1.9411882e-05 1.6945032e-05 -4.6764747e-06 -235.31507 0 1525600 -235.31507 -235.31507 -6.9373773e-09 -1.2750694e-08 -3.9125058e-10 -7.6701879e-09 -235.31507 0 1525700 -235.31507 -235.31507 -1.8644046e-09 3.059067e-09 -2.7250304e-09 -5.9272504e-09 -235.31507 0 1525703 -235.31507 -235.31507 3.5725455e-09 3.6088118e-09 6.2245832e-09 8.8424156e-10 -235.31507 0 Loop time of 18.6043 on 1 procs for 926 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 = -235.315022759 -235.315069565 -235.315069565 Force two-norm initial, final = 0.0951014 1.87019e-11 Force max component initial, final = 0.0808839 1.35741e-11 Final line search alpha, max atom move = 1 1.35741e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.911 | 16.911 | 16.911 | 0.0 | 90.90 Neigh | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.64 Comm | 0.45041 | 0.45041 | 0.45041 | 0.0 | 2.42 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.019929 | 0.019929 | 0.019929 | 0.0 | 0.11 Other | | 1.103 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1525703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525703 -235.32223 -235.32223 -6.8654547 14.687216 -6.1246103 -29.15897 -235.32223 0 1525800 -235.32226 -235.32226 0.10708316 0.39965605 0.23616619 -0.31457275 -235.32226 0 1525900 -235.32226 -235.32226 -0.34076174 -1.2537565 0.46555091 -0.23407963 -235.32226 0 1526000 -235.32226 -235.32226 -0.18792276 -0.25993756 -0.17764336 -0.12618737 -235.32226 0 1526055 -235.32226 -235.32226 0.024938021 0.014632188 0.046423424 0.013758452 -235.32226 0 Loop time of 7.14491 on 1 procs for 352 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 = -235.322229661 -235.322261648 -235.322261648 Force two-norm initial, final = 0.0746779 0.000114236 Force max component initial, final = 0.0635887 0.000101237 Final line search alpha, max atom move = 1 0.000101237 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6137 | 6.6137 | 6.6137 | 0.0 | 92.57 Neigh | 0.12402 | 0.12402 | 0.12402 | 0.0 | 1.74 Comm | 0.16455 | 0.16455 | 0.16455 | 0.0 | 2.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.017317 | 0.017317 | 0.017317 | 0.0 | 0.24 Other | | 0.2251 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1526055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526055 -235.34532 -235.34532 -24.5238 45.183446 -20.152407 -98.602438 -235.34532 0 1526100 -235.34556 -235.34556 1.2360822 1.9824049 2.4598033 -0.7339617 -235.34556 0 1526200 -235.34557 -235.34557 -1.3531516 -3.0266677 -0.89573267 -0.13705444 -235.34557 0 1526300 -235.34557 -235.34557 -0.038080763 -0.074234604 -0.39601208 0.3560044 -235.34557 0 1526400 -235.34557 -235.34557 0.1972686 0.3695081 0.24779291 -0.025495196 -235.34557 0 1526500 -235.34557 -235.34557 0.017893952 0.061259951 -0.065085817 0.057507723 -235.34557 0 1526600 -235.34557 -235.34557 0.066632934 0.15086151 0.041829027 0.0072082667 -235.34557 0 1526700 -235.34557 -235.34557 0.056074539 0.022995747 0.084014654 0.061213215 -235.34557 0 1526800 -235.34557 -235.34557 0.014690377 0.035347878 0.041404515 -0.032681262 -235.34557 0 1526900 -235.34557 -235.34557 0.0031341204 -0.0088787625 0.011407018 0.0068741057 -235.34557 0 1526910 -235.34557 -235.34557 -0.0054408977 -0.0046638019 -0.0064316344 -0.0052272567 -235.34557 0 Loop time of 17.6382 on 1 procs for 855 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 = -235.345317278 -235.345573679 -235.345573679 Force two-norm initial, final = 0.245805 2.2465e-05 Force max component initial, final = 0.215023 1.40249e-05 Final line search alpha, max atom move = 1 1.40249e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.568 | 15.568 | 15.568 | 0.0 | 88.26 Neigh | 0.7214 | 0.7214 | 0.7214 | 0.0 | 4.09 Comm | 0.39101 | 0.39101 | 0.39101 | 0.0 | 2.22 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.0023885 | 0.0023885 | 0.0023885 | 0.0 | 0.01 Other | | 0.9548 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1526910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526910 -235.38352 -235.38352 -39.333086 76.000202 -33.186309 -160.81315 -235.38352 0 1527000 -235.38417 -235.38417 -0.17073384 -2.0364584 -8.0054192 9.5296761 -235.38417 0 1527100 -235.3842 -235.3842 1.5718367 4.4612806 -2.1013192 2.3555487 -235.3842 0 1527200 -235.3842 -235.3842 0.51238275 -0.4054222 0.52790269 1.4146678 -235.3842 0 1527300 -235.3842 -235.3842 -0.15655607 0.13768738 -0.34578485 -0.26157075 -235.3842 0 1527400 -235.3842 -235.3842 -0.039172586 0.21552221 -0.12108205 -0.21195792 -235.3842 0 1527500 -235.3842 -235.3842 -0.083483802 -0.0089663344 0.020659903 -0.26214497 -235.3842 0 1527600 -235.3842 -235.3842 0.0076081647 0.0058718962 0.011653027 0.0052995706 -235.3842 0 1527700 -235.3842 -235.3842 0.00035171731 0.00078386512 0.00015037214 0.00012091468 -235.3842 0 1527800 -235.3842 -235.3842 -6.313573e-08 1.1029043e-06 -2.2697277e-06 9.774162e-07 -235.3842 0 1527861 -235.3842 -235.3842 -8.4683346e-09 8.0856682e-08 -7.9527368e-08 -2.6734318e-08 -235.3842 0 Loop time of 19.7221 on 1 procs for 951 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 = -235.383520463 -235.384203166 -235.384203166 Force two-norm initial, final = 0.40297 2.57491e-10 Force max component initial, final = 0.350661 1.76274e-10 Final line search alpha, max atom move = 1 1.76274e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.048 | 17.048 | 17.048 | 0.0 | 86.44 Neigh | 0.99249 | 0.99249 | 0.99249 | 0.0 | 5.03 Comm | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.91 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.018873 | 0.018873 | 0.018873 | 0.0 | 0.10 Other | | 1.088 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527861 -235.4354 -235.4354 -53.52248 101.75533 -46.044939 -216.27783 -235.4354 0 1527900 -235.43653 -235.43653 5.2806314 9.2267546 6.2047192 0.41042048 -235.43653 0 1528000 -235.43664 -235.43664 0.67458461 2.0922929 -0.95563364 0.88709459 -235.43664 0 1528100 -235.43664 -235.43664 -0.74823904 0.039810003 -0.87782847 -1.4066987 -235.43664 0 1528200 -235.43664 -235.43664 -0.38625565 -1.1670065 0.057533296 -0.049293731 -235.43664 0 1528300 -235.43664 -235.43664 -0.010819164 0.0028461454 0.00663662 -0.041940257 -235.43664 0 1528400 -235.43664 -235.43664 0.015374357 0.024781696 -0.030593086 0.051934461 -235.43664 0 1528429 -235.43664 -235.43664 -0.0063828267 -0.0062828577 -0.020487793 0.0076221701 -235.43664 0 Loop time of 12.1391 on 1 procs for 568 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 = -235.435396501 -235.436639899 -235.436639899 Force two-norm initial, final = 0.542023 5.1989e-05 Force max component initial, final = 0.471549 4.46657e-05 Final line search alpha, max atom move = 1 4.46657e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 86.42 Neigh | 0.63898 | 0.63898 | 0.63898 | 0.0 | 5.26 Comm | 0.39259 | 0.39259 | 0.39259 | 0.0 | 3.23 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0019193 | 0.0019193 | 0.0019193 | 0.0 | 0.02 Other | | 0.615 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1528429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528429 -235.49867 -235.49867 -64.463083 124.98468 -57.474297 -260.89963 -235.49867 0 1528500 -235.50041 -235.50041 -1.4545593 7.1440718 -13.064008 1.5562579 -235.50041 0 1528600 -235.5005 -235.5005 -0.11532498 2.1751969 -5.2512915 2.7301197 -235.5005 0 1528700 -235.5005 -235.5005 0.022432214 -0.93781033 0.73786866 0.26723831 -235.5005 0 1528800 -235.5005 -235.5005 0.10095705 0.11827166 0.14853679 0.036062694 -235.5005 0 1528900 -235.5005 -235.5005 0.0016103054 0.0048482827 -0.013871275 0.013853909 -235.5005 0 1529000 -235.5005 -235.5005 0.015758919 0.014466549 0.0098324893 0.022977719 -235.5005 0 1529100 -235.5005 -235.5005 0.0032316658 0.0013223139 -0.00021214251 0.0085848259 -235.5005 0 1529200 -235.5005 -235.5005 -0.0019608276 0.00085768766 -0.0049147313 -0.0018254392 -235.5005 0 1529209 -235.5005 -235.5005 0.0028043411 -0.0001881693 0.005651122 0.0029500707 -235.5005 0 Loop time of 16.4403 on 1 procs for 780 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 = -235.498669583 -235.500502623 -235.500502623 Force two-norm initial, final = 0.656575 1.43477e-05 Force max component initial, final = 0.568747 1.23181e-05 Final line search alpha, max atom move = 1 1.23181e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.24 | 14.24 | 14.24 | 0.0 | 86.62 Neigh | 0.92476 | 0.92476 | 0.92476 | 0.0 | 5.62 Comm | 0.35283 | 0.35283 | 0.35283 | 0.0 | 2.15 Output | 0.032896 | 0.032896 | 0.032896 | 0.0 | 0.20 Modify | 0.034772 | 0.034772 | 0.034772 | 0.0 | 0.21 Other | | 0.8553 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529209 -235.56997 -235.56997 -71.633301 143.04655 -67.433466 -290.51299 -235.56997 0 1529300 -235.57224 -235.57224 2.5117931 10.133976 -9.3885068 6.7899098 -235.57224 0 1529400 -235.57227 -235.57227 -0.20202557 -0.31647377 -0.12607111 -0.16353182 -235.57227 0 1529500 -235.57228 -235.57228 0.65274403 0.7078845 1.0247656 0.22558194 -235.57228 0 1529600 -235.57228 -235.57228 -0.17459321 0.059768894 -0.31907599 -0.26447253 -235.57228 0 1529700 -235.57228 -235.57228 -0.068169621 -0.050573968 -0.097070391 -0.056864503 -235.57228 0 1529800 -235.57228 -235.57228 -0.028064629 -0.0064527506 -0.037443808 -0.040297329 -235.57228 0 1529900 -235.57228 -235.57228 -0.021191458 -0.021205857 -0.031082882 -0.011285635 -235.57228 0 1530000 -235.57228 -235.57228 -0.00089627854 -0.0010893233 0.01497016 -0.016569673 -235.57228 0 1530100 -235.57228 -235.57228 0.0009602647 0.0010509132 -0.0053017074 0.0071315883 -235.57228 0 1530200 -235.57228 -235.57228 -0.0022442915 -0.0024570906 0.0066897852 -0.010965569 -235.57228 0 1530300 -235.57228 -235.57228 -0.00027286246 0.00017624868 -0.00087118555 -0.00012365051 -235.57228 0 1530400 -235.57228 -235.57228 7.8090127e-08 -2.5459363e-07 -8.131644e-08 5.7018046e-07 -235.57228 0 1530500 -235.57228 -235.57228 -2.4600525e-09 1.0718799e-09 -3.6014e-09 -4.8506375e-09 -235.57228 0 1530600 -235.57228 -235.57228 4.3720113e-10 4.7431934e-10 1.1233403e-09 -2.8605628e-10 -235.57228 0 1530628 -235.57228 -235.57228 -5.6093577e-09 -1.0556009e-08 -4.2930291e-09 -1.979035e-09 -235.57228 0 Loop time of 29.0613 on 1 procs for 1419 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 = -235.569966921 -235.572275615 -235.572275615 Force two-norm initial, final = 0.736047 2.53854e-11 Force max component initial, final = 0.633176 2.29969e-11 Final line search alpha, max atom move = 1 2.29969e-11 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.463 | 26.463 | 26.463 | 0.0 | 91.06 Neigh | 0.59653 | 0.59653 | 0.59653 | 0.0 | 2.05 Comm | 0.65247 | 0.65247 | 0.65247 | 0.0 | 2.25 Output | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.00 Modify | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.07 Other | | 1.328 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530628 -235.64454 -235.64454 -73.249006 154.08878 -75.526594 -298.3092 -235.64454 0 1530700 -235.64699 -235.64699 -3.0170687 -2.529646 -3.4645237 -3.0570365 -235.64699 0 1530800 -235.64704 -235.64704 0.61537211 1.488043 0.022194596 0.33587875 -235.64704 0 1530900 -235.64704 -235.64704 -0.081541827 -0.44685201 -0.15522114 0.35744767 -235.64704 0 1531000 -235.64704 -235.64704 0.6626622 0.51071375 0.90967493 0.56759793 -235.64704 0 1531100 -235.64704 -235.64704 0.020038093 0.018000981 0.011794634 0.030318664 -235.64704 0 1531115 -235.64704 -235.64704 -0.0043609158 -0.006419954 -0.0088871602 0.0022243668 -235.64704 0 Loop time of 10.3461 on 1 procs for 487 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 = -235.644543804 -235.647044039 -235.647044039 Force two-norm initial, final = 0.765557 2.51092e-05 Force max component initial, final = 0.650032 1.93644e-05 Final line search alpha, max atom move = 1 1.93644e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0353 | 9.0353 | 9.0353 | 0.0 | 87.33 Neigh | 0.5058 | 0.5058 | 0.5058 | 0.0 | 4.89 Comm | 0.19436 | 0.19436 | 0.19436 | 0.0 | 1.88 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.017903 | 0.017903 | 0.017903 | 0.0 | 0.17 Other | | 0.5925 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1531115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531115 -235.71614 -235.71614 -69.750715 154.36162 -80.551731 -283.06203 -235.71614 0 1531200 -235.71839 -235.71839 -4.9572264 7.1695006 -8.5833612 -13.457818 -235.71839 0 1531300 -235.71843 -235.71843 -1.0186294 0.27076449 -2.5215309 -0.80512188 -235.71843 0 1531400 -235.71843 -235.71843 0.60824658 -0.1509009 1.16494 0.81070065 -235.71843 0 1531500 -235.71844 -235.71844 -0.11087534 -0.48500501 -0.22251648 0.37489547 -235.71844 0 1531600 -235.71844 -235.71844 -0.027449599 -0.055916844 0.00092142298 -0.027353377 -235.71844 0 1531700 -235.71844 -235.71844 -0.0013742532 -0.001194201 -0.0011515349 -0.0017770237 -235.71844 0 1531800 -235.71844 -235.71844 -6.8913105e-06 2.2710215e-06 -2.117207e-05 -1.772883e-06 -235.71844 0 1531900 -235.71844 -235.71844 4.2482671e-08 3.9290803e-09 2.5524034e-07 -1.317214e-07 -235.71844 0 1531901 -235.71844 -235.71844 -2.3563992e-07 -4.5839626e-07 -8.423773e-08 -1.6428577e-07 -235.71844 0 Loop time of 16.723 on 1 procs for 786 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 = -235.716142099 -235.718438325 -235.718438325 Force two-norm initial, final = 0.738768 1.07854e-09 Force max component initial, final = 0.616679 9.98187e-10 Final line search alpha, max atom move = 1 9.98187e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.801 | 14.801 | 14.801 | 0.0 | 88.51 Neigh | 0.88385 | 0.88385 | 0.88385 | 0.0 | 5.29 Comm | 0.32551 | 0.32551 | 0.32551 | 0.0 | 1.95 Output | 0.016657 | 0.016657 | 0.016657 | 0.0 | 0.10 Modify | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 0.01 Other | | 0.6934 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 132 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531901 -235.77714 -235.77714 -58.722395 144.07464 -81.757519 -238.4843 -235.77714 0 1532000 -235.77881 -235.77881 -2.1349116 1.5609798 -2.8274524 -5.1382624 -235.77881 0 1532100 -235.77882 -235.77882 -0.15002451 -0.73292651 -0.12095598 0.40380897 -235.77882 0 1532200 -235.77882 -235.77882 -0.039819459 -0.41880197 0.73363191 -0.43428832 -235.77882 0 1532300 -235.77882 -235.77882 0.81344239 0.70910771 0.75868235 0.97253712 -235.77882 0 1532400 -235.77882 -235.77882 -0.048614544 -0.1175779 -0.01865084 -0.0096148949 -235.77882 0 1532500 -235.77882 -235.77882 0.014908353 -0.0063312378 0.055666415 -0.0046101184 -235.77882 0 1532600 -235.77882 -235.77882 -0.0064864282 -0.016065692 0.00068473707 -0.0040783298 -235.77882 0 1532672 -235.77882 -235.77882 0.00011114945 0.0013053606 -0.0010948642 0.00012295194 -235.77882 0 Loop time of 15.8258 on 1 procs for 771 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 = -235.777142194 -235.77881645 -235.77881645 Force two-norm initial, final = 0.644706 6.8684e-06 Force max component initial, final = 0.519462 2.84207e-06 Final line search alpha, max atom move = 1 2.84207e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 89.03 Neigh | 0.54624 | 0.54624 | 0.54624 | 0.0 | 3.45 Comm | 0.32973 | 0.32973 | 0.32973 | 0.0 | 2.08 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.050834 | 0.050834 | 0.050834 | 0.0 | 0.32 Other | | 0.8082 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1532672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532672 -235.81931 -235.81931 -40.333495 121.18998 -78.339884 -163.85058 -235.81931 0 1532700 -235.82005 -235.82005 13.176019 24.614922 11.478465 3.43467 -235.82005 0 1532800 -235.82013 -235.82013 1.0139025 6.8497737 0.30626937 -4.1143354 -235.82013 0 1532900 -235.82014 -235.82014 0.53629918 0.055215934 0.69932846 0.85435315 -235.82014 0 1533000 -235.82014 -235.82014 -0.052136146 0.16499874 0.21078419 -0.53219137 -235.82014 0 1533100 -235.82014 -235.82014 -0.037723466 -0.13778114 -0.090148334 0.11475908 -235.82014 0 1533200 -235.82014 -235.82014 0.013972795 0.032528548 0.00080101041 0.0085888273 -235.82014 0 1533300 -235.82014 -235.82014 0.00078574699 -0.00031912721 0.0022088398 0.00046752832 -235.82014 0 1533337 -235.82014 -235.82014 -0.00051335204 -0.0012572928 8.8143677e-05 -0.00037090704 -235.82014 0 Loop time of 13.8178 on 1 procs for 665 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 = -235.819310052 -235.820138752 -235.820138752 Force two-norm initial, final = 0.483415 6.60118e-06 Force max component initial, final = 0.35684 2.73723e-06 Final line search alpha, max atom move = 1 2.73723e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.302 | 12.302 | 12.302 | 0.0 | 89.03 Neigh | 0.57359 | 0.57359 | 0.57359 | 0.0 | 4.15 Comm | 0.25806 | 0.25806 | 0.25806 | 0.0 | 1.87 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0019422 | 0.0019422 | 0.0019422 | 0.0 | 0.01 Other | | 0.6818 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1533337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533337 -235.83527 -235.83527 -15.082785 86.851102 -70.187044 -61.912414 -235.83527 0 1533400 -235.83542 -235.83542 2.8928089 -1.0160362 3.1891592 6.5053037 -235.83542 0 1533500 -235.83543 -235.83543 -0.50976283 1.1444016 -0.95354584 -1.7201443 -235.83543 0 1533600 -235.83543 -235.83543 -0.38552131 0.64560481 -1.3573157 -0.44485299 -235.83543 0 1533700 -235.83543 -235.83543 -0.047573476 0.075874139 -0.26516011 0.046565547 -235.83543 0 1533800 -235.83543 -235.83543 -0.041773501 -0.19541243 0.081446039 -0.011354106 -235.83543 0 1533900 -235.83543 -235.83543 -0.013615119 -0.0091311459 -0.035074617 0.003360407 -235.83543 0 1534000 -235.83543 -235.83543 -0.0075018177 -0.0068493882 -0.013929142 -0.0017269232 -235.83543 0 1534100 -235.83543 -235.83543 -8.0052708e-06 -1.0463651e-05 -1.6146841e-05 2.5946791e-06 -235.83543 0 1534200 -235.83543 -235.83543 -3.0972934e-06 -4.5724231e-06 -1.9608604e-06 -2.7585966e-06 -235.83543 0 1534300 -235.83543 -235.83543 -1.4222078e-09 -2.2189794e-09 -3.730537e-09 1.6828929e-09 -235.83543 0 1534326 -235.83543 -235.83543 -1.894728e-09 -8.0522429e-09 2.1949996e-09 1.7305945e-10 -235.83543 0 Loop time of 20.0852 on 1 procs for 989 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 = -235.83526653 -235.835431805 -235.835431805 Force two-norm initial, final = 0.280461 2.11497e-11 Force max component initial, final = 0.189128 1.7531e-11 Final line search alpha, max atom move = 1 1.7531e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.357 | 18.357 | 18.357 | 0.0 | 91.40 Neigh | 0.28316 | 0.28316 | 0.28316 | 0.0 | 1.41 Comm | 0.35499 | 0.35499 | 0.35499 | 0.0 | 1.77 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0033853 | 0.0033853 | 0.0033853 | 0.0 | 0.02 Other | | 1.086 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1534326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534326 -235.82039 -235.82039 14.966463 43.848063 -57.019485 58.070812 -235.82039 0 1534400 -235.82052 -235.82052 -0.057023437 4.6999906 -4.0000172 -0.87104364 -235.82052 0 1534500 -235.82052 -235.82052 0.097738042 0.65536783 0.16533113 -0.52748483 -235.82052 0 1534600 -235.82052 -235.82052 -0.29963549 -0.16157338 -1.3358046 0.59847154 -235.82052 0 1534700 -235.82052 -235.82052 -0.033087763 -0.075985764 -0.081041711 0.057764186 -235.82052 0 1534800 -235.82052 -235.82052 -0.13152773 -0.093358332 -0.084374418 -0.21685044 -235.82052 0 1534900 -235.82052 -235.82052 -0.01096155 -0.02463794 -0.064473212 0.056226503 -235.82052 0 1535000 -235.82052 -235.82052 -0.00093677492 -0.0028650218 0.0035585668 -0.0035038698 -235.82052 0 1535100 -235.82052 -235.82052 -2.1333544e-07 -6.9794694e-08 -5.1723782e-07 -5.297381e-08 -235.82052 0 1535200 -235.82052 -235.82052 -1.4610445e-08 7.939152e-08 -7.4757108e-08 -4.8465748e-08 -235.82052 0 1535232 -235.82052 -235.82052 -2.8552052e-09 -2.9266699e-10 -4.3439894e-09 -3.9289591e-09 -235.82052 0 Loop time of 18.3423 on 1 procs for 906 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 = -235.820386594 -235.820524094 -235.820524094 Force two-norm initial, final = 0.204524 1.50779e-11 Force max component initial, final = 0.12645 9.46037e-12 Final line search alpha, max atom move = 1 9.46037e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.762 | 16.762 | 16.762 | 0.0 | 91.38 Neigh | 0.22716 | 0.22716 | 0.22716 | 0.0 | 1.24 Comm | 0.30313 | 0.30313 | 0.30313 | 0.0 | 1.65 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.002702 | 0.002702 | 0.002702 | 0.0 | 0.01 Other | | 1.047 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1535232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535232 -235.77441 -235.77441 46.571747 -2.931702 -40.930773 183.57772 -235.77441 0 1535300 -235.77534 -235.77534 5.2320414 9.6412049 3.9249015 2.1300177 -235.77534 0 1535400 -235.77536 -235.77536 -0.30215268 -0.37295611 0.2171702 -0.75067213 -235.77536 0 1535500 -235.77536 -235.77536 -0.3364056 -0.83534578 -0.19828082 0.024409792 -235.77536 0 1535600 -235.77536 -235.77536 -0.042230818 -0.012198814 -0.068700841 -0.0457928 -235.77536 0 1535700 -235.77536 -235.77536 -0.068902328 -0.14057332 -0.017546438 -0.048587228 -235.77536 0 1535800 -235.77536 -235.77536 -0.03351362 -0.04944316 -0.03279098 -0.018306718 -235.77536 0 1535900 -235.77536 -235.77536 0.021305425 0.037412547 0.001693577 0.02481015 -235.77536 0 1536000 -235.77536 -235.77536 -0.0048094339 -0.012132318 -0.003967315 0.0016713319 -235.77536 0 1536100 -235.77536 -235.77536 -8.6401657e-06 -2.3358004e-05 7.694447e-06 -1.025694e-05 -235.77536 0 1536200 -235.77536 -235.77536 -5.5170477e-07 -1.5074246e-06 -3.7197248e-06 3.572035e-06 -235.77536 0 1536300 -235.77536 -235.77536 2.4185941e-08 3.3745701e-08 2.018731e-08 1.8624812e-08 -235.77536 0 1536319 -235.77536 -235.77536 -7.3647061e-08 -1.2313043e-07 -1.4375114e-07 4.5940379e-08 -235.77536 0 Loop time of 22.0654 on 1 procs for 1087 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 = -235.774409856 -235.775356327 -235.775356327 Force two-norm initial, final = 0.421257 4.24714e-10 Force max component initial, final = 0.399759 3.13083e-10 Final line search alpha, max atom move = 1 3.13083e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.854 | 19.854 | 19.854 | 0.0 | 89.98 Neigh | 0.52199 | 0.52199 | 0.52199 | 0.0 | 2.37 Comm | 0.36187 | 0.36187 | 0.36187 | 0.0 | 1.64 Output | 0.016857 | 0.016857 | 0.016857 | 0.0 | 0.08 Modify | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 0.01 Other | | 1.308 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1536319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536319 -235.70166 -235.70166 73.857964 -49.370527 -24.804548 295.74897 -235.70166 0 1536400 -235.70397 -235.70397 -8.2437495 -7.404294 -25.963136 8.636181 -235.70397 0 1536500 -235.704 -235.704 -1.4747018 -1.9674802 -1.906403 -0.55022228 -235.704 0 1536600 -235.704 -235.704 -0.50229149 -0.17813853 -0.44364693 -0.88508901 -235.704 0 1536700 -235.704 -235.704 -0.059776734 0.19378157 -0.14672065 -0.22639112 -235.704 0 1536800 -235.704 -235.704 -0.12294937 -0.14685362 -0.078629459 -0.14336503 -235.704 0 1536900 -235.704 -235.704 -0.24118161 -0.32778951 -0.3213287 -0.074426618 -235.704 0 1537000 -235.704 -235.704 -0.0072922474 -0.016392387 -0.031531615 0.02604726 -235.704 0 1537100 -235.704 -235.704 0.00019437953 0.00091793077 0.0016551456 -0.0019899377 -235.704 0 1537200 -235.704 -235.704 7.4730958e-06 2.518665e-05 -1.4394997e-05 1.1627634e-05 -235.704 0 1537300 -235.704 -235.704 1.0566931e-08 5.9103137e-09 -1.0039901e-07 1.2618949e-07 -235.704 0 1537360 -235.704 -235.704 3.2975586e-10 2.9274988e-09 1.2822068e-08 -1.4760299e-08 -235.704 0 Loop time of 21.5642 on 1 procs for 1041 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 = -235.701655913 -235.704001934 -235.704001934 Force two-norm initial, final = 0.673579 4.96491e-11 Force max component initial, final = 0.644099 3.21417e-11 Final line search alpha, max atom move = 1 3.21417e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.131 | 19.131 | 19.131 | 0.0 | 88.72 Neigh | 0.82951 | 0.82951 | 0.82951 | 0.0 | 3.85 Comm | 0.5171 | 0.5171 | 0.5171 | 0.0 | 2.40 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.17 Other | | 1.051 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1537360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537360 -235.60965 -235.60965 94.815954 -88.472055 -10.367435 383.28735 -235.60965 0 1537400 -235.61322 -235.61322 -6.4778295 -9.651246 -10.347999 0.5657566 -235.61322 0 1537500 -235.61345 -235.61345 -0.34035881 -1.668476 2.0961654 -1.4487658 -235.61345 0 1537600 -235.61346 -235.61346 0.080127103 0.38228791 -0.17076137 0.028854769 -235.61346 0 1537700 -235.61346 -235.61346 -0.142905 -0.36771339 -0.26828039 0.20727878 -235.61346 0 1537800 -235.61346 -235.61346 0.015721898 0.063699134 -0.10959672 0.093063285 -235.61346 0 1537900 -235.61346 -235.61346 -0.044909798 -0.080497009 -0.020193681 -0.034038703 -235.61346 0 1538000 -235.61346 -235.61346 -0.038200345 -0.044344009 -0.02087952 -0.049377505 -235.61346 0 1538100 -235.61346 -235.61346 -0.00023897425 -0.00071081528 -0.0012165841 0.0012104766 -235.61346 0 1538200 -235.61346 -235.61346 1.1898981e-06 -3.2485538e-06 2.776356e-06 4.0418921e-06 -235.61346 0 1538237 -235.61346 -235.61346 -0.00010796212 -0.0001178569 -0.0001167331 -8.929637e-05 -235.61346 0 Loop time of 18.5054 on 1 procs for 877 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 = -235.60964976 -235.613457696 -235.613457696 Force two-norm initial, final = 0.880241 4.10774e-07 Force max component initial, final = 0.834902 2.56838e-07 Final line search alpha, max atom move = 1 2.56838e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.974 | 15.974 | 15.974 | 0.0 | 86.32 Neigh | 1.0893 | 1.0893 | 1.0893 | 0.0 | 5.89 Comm | 0.5568 | 0.5568 | 0.5568 | 0.0 | 3.01 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0025711 | 0.0025711 | 0.0025711 | 0.0 | 0.01 Other | | 0.8825 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538237 -235.50705 -235.50705 108.02953 -116.03798 1.2168554 438.9097 -235.50705 0 1538300 -235.51168 -235.51168 -28.148969 -50.639399 -21.648148 -12.15936 -235.51168 0 1538400 -235.51189 -235.51189 -0.12382427 0.2426371 -1.2748808 0.66077086 -235.51189 0 1538500 -235.51189 -235.51189 0.0099125842 0.27816484 -0.64255589 0.39412881 -235.51189 0 1538600 -235.51189 -235.51189 -0.80156044 -0.98012775 -0.43105008 -0.99350348 -235.51189 0 1538700 -235.51189 -235.51189 -0.023569902 -0.033989565 -0.0040884444 -0.032631697 -235.51189 0 1538800 -235.51189 -235.51189 -0.001730019 0.016608889 -0.016315831 -0.005483115 -235.51189 0 1538900 -235.51189 -235.51189 -0.00016213135 -0.00017788189 -4.4211301e-05 -0.00026430087 -235.51189 0 1539000 -235.51189 -235.51189 -3.1473571e-06 -2.7563989e-06 -2.7374424e-06 -3.9482299e-06 -235.51189 0 1539100 -235.51189 -235.51189 -2.2996968e-09 -3.4722073e-09 -1.8493495e-09 -1.5775335e-09 -235.51189 0 1539169 -235.51189 -235.51189 -1.8287503e-10 -2.3650821e-09 8.6460649e-10 9.5185053e-10 -235.51189 0 Loop time of 19.4243 on 1 procs for 932 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 = -235.507047132 -235.511889526 -235.511889526 Force two-norm initial, final = 1.01487 6.34426e-12 Force max component initial, final = 0.956299 5.15572e-12 Final line search alpha, max atom move = 1 5.15572e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.147 | 17.147 | 17.147 | 0.0 | 88.28 Neigh | 0.76012 | 0.76012 | 0.76012 | 0.0 | 3.91 Comm | 0.41575 | 0.41575 | 0.41575 | 0.0 | 2.14 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.002883 | 0.002883 | 0.002883 | 0.0 | 0.01 Other | | 1.098 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1539169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539169 -235.40185 -235.40185 112.52667 -132.48878 9.0848653 460.98393 -235.40185 0 1539200 -235.40656 -235.40656 -13.288804 5.8659441 -26.539904 -19.192451 -235.40656 0 1539300 -235.40703 -235.40703 0.67402399 -0.53051613 -0.47012387 3.022712 -235.40703 0 1539400 -235.40705 -235.40705 -0.26682746 -0.18882355 -0.38255892 -0.22909992 -235.40705 0 1539500 -235.40705 -235.40705 -0.36668922 -0.71253781 -0.5140934 0.12656356 -235.40705 0 1539600 -235.40705 -235.40705 0.2121026 0.23304392 0.47111299 -0.067849114 -235.40705 0 1539700 -235.40705 -235.40705 0.095407734 0.39486629 -0.17948593 0.070842844 -235.40705 0 1539800 -235.40705 -235.40705 0.060123198 0.095621598 -0.095240122 0.17998812 -235.40705 0 1539900 -235.40705 -235.40705 -0.002647662 -0.0051109212 -0.0053836206 0.002551556 -235.40705 0 1540000 -235.40705 -235.40705 0.00034008619 -0.0011236456 0.00061306772 0.0015308364 -235.40705 0 1540055 -235.40705 -235.40705 0.00010670491 0.00035550781 2.2664805e-05 -5.8057871e-05 -235.40705 0 Loop time of 18.6567 on 1 procs for 886 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 = -235.401846212 -235.407048344 -235.407048344 Force two-norm initial, final = 1.07188 9.123e-07 Force max component initial, final = 1.00469 7.75227e-07 Final line search alpha, max atom move = 1 7.75227e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.343 | 16.343 | 16.343 | 0.0 | 87.60 Neigh | 0.89674 | 0.89674 | 0.89674 | 0.0 | 4.81 Comm | 0.35148 | 0.35148 | 0.35148 | 0.0 | 1.88 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0029078 | 0.0029078 | 0.0029078 | 0.0 | 0.02 Other | | 1.062 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540055 -235.45298 -235.45298 -47.348927 -1.9803565 53.755461 -193.82188 -235.45298 0 1540100 -235.45392 -235.45392 -1.0902065 -4.3421476 1.57337 -0.50184193 -235.45392 0 1540200 -235.45396 -235.45396 -0.13667674 2.0559895 -1.8297338 -0.63628593 -235.45396 0 1540300 -235.45396 -235.45396 -0.28713787 -0.44289083 -0.18130919 -0.23721358 -235.45396 0 1540400 -235.45396 -235.45396 -0.38685935 -0.31875011 -0.13069237 -0.71113555 -235.45396 0 1540500 -235.45396 -235.45396 0.057911905 -0.089494859 0.071205884 0.19202469 -235.45396 0 1540600 -235.45396 -235.45396 0.0028355586 -0.012577879 0.0045314598 0.016553095 -235.45396 0 1540700 -235.45396 -235.45396 0.0076732055 -0.016642911 0.0068550689 0.032807458 -235.45396 0 1540800 -235.45396 -235.45396 0.00080930025 0.00080022351 0.00075116715 0.00087651008 -235.45396 0 1540828 -235.45396 -235.45396 0.00062481598 0.00075378135 0.0010523899 6.8276653e-05 -235.45396 0 Loop time of 15.8723 on 1 procs for 773 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 = -235.452976795 -235.453963902 -235.453963902 Force two-norm initial, final = 0.449517 2.83288e-06 Force max component initial, final = 0.422554 2.29385e-06 Final line search alpha, max atom move = 1 2.29385e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.302 | 14.302 | 14.302 | 0.0 | 90.11 Neigh | 0.42251 | 0.42251 | 0.42251 | 0.0 | 2.66 Comm | 0.31655 | 0.31655 | 0.31655 | 0.0 | 1.99 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0023768 | 0.0023768 | 0.0023768 | 0.0 | 0.01 Other | | 0.8281 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1540828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540828 -235.3518 -235.3518 105.7128 -140.38881 24.977288 432.54993 -235.3518 0 1540900 -235.35626 -235.35626 -0.39393069 6.8467368 -6.9885652 -1.0399636 -235.35626 0 1541000 -235.35633 -235.35633 1.4335649 -0.068341688 1.4145452 2.9544913 -235.35633 0 1541100 -235.35633 -235.35633 0.31676061 -0.30037162 -0.049936212 1.3005897 -235.35633 0 1541200 -235.35633 -235.35633 0.019588634 0.089160195 0.15226587 -0.18266016 -235.35633 0 1541300 -235.35633 -235.35633 0.15855586 0.13080914 0.37853818 -0.033679738 -235.35633 0 1541400 -235.35633 -235.35633 0.012485146 0.045715585 0.018408839 -0.026668986 -235.35633 0 1541500 -235.35633 -235.35633 -0.0070814305 -0.002711632 -0.016545545 -0.0019871148 -235.35633 0 1541600 -235.35633 -235.35633 -0.0090179313 -0.0061862066 -0.0062067252 -0.014660862 -235.35633 0 1541700 -235.35633 -235.35633 0.0041334508 0.0030330009 0.002641336 0.0067260156 -235.35633 0 1541800 -235.35633 -235.35633 0.0017308934 0.00023624454 0.00038486396 0.0045715716 -235.35633 0 1541900 -235.35633 -235.35633 -0.00052434161 0.0013468413 -0.0025790202 -0.00034084591 -235.35633 0 1542000 -235.35633 -235.35633 0.00014360467 0.00089988949 -0.00067128672 0.00020221124 -235.35633 0 1542082 -235.35633 -235.35633 -9.8642799e-05 -0.00039400569 0.00065657142 -0.00055849413 -235.35633 0 Loop time of 25.7277 on 1 procs for 1254 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 = -235.351795289 -235.356332659 -235.356332659 Force two-norm initial, final = 1.01688 2.76059e-06 Force max component initial, final = 0.942876 1.43149e-06 Final line search alpha, max atom move = 1 1.43149e-06 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.234 | 23.234 | 23.234 | 0.0 | 90.31 Neigh | 0.72541 | 0.72541 | 0.72541 | 0.0 | 2.82 Comm | 0.55879 | 0.55879 | 0.55879 | 0.0 | 2.17 Output | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.00 Modify | 0.0036469 | 0.0036469 | 0.0036469 | 0.0 | 0.01 Other | | 1.205 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542082 -235.26157 -235.26157 99.434223 -134.64661 25.763559 407.18572 -235.26157 0 1542100 -235.26495 -235.26495 -97.829958 -142.05999 -86.770744 -64.659144 -235.26495 0 1542200 -235.2655 -235.2655 0.97367168 4.4122012 0.40693152 -1.8981177 -235.2655 0 1542300 -235.26553 -235.26553 -0.52937501 4.0164589 -0.48731861 -5.1172653 -235.26553 0 1542400 -235.26553 -235.26553 0.22196471 0.13238514 0.65436485 -0.12085587 -235.26553 0 1542500 -235.26553 -235.26553 0.00081863085 -0.069842463 0.061957482 0.010340874 -235.26553 0 1542600 -235.26553 -235.26553 -0.033228507 -0.061307605 -0.055831025 0.01745311 -235.26553 0 1542700 -235.26553 -235.26553 0.0091246962 0.04941773 -0.00048605486 -0.021557586 -235.26553 0 1542800 -235.26553 -235.26553 -2.6157763e-05 0.0054160822 0.0014776855 -0.006972241 -235.26553 0 1542900 -235.26553 -235.26553 0.00014894015 -0.00015962716 0.00080021009 -0.00019376249 -235.26553 0 1543000 -235.26553 -235.26553 6.3880386e-06 4.576071e-06 7.8855151e-06 6.7025297e-06 -235.26553 0 1543100 -235.26553 -235.26553 3.0774568e-09 -1.6085135e-09 -8.3951004e-09 1.9235984e-08 -235.26553 0 1543200 -235.26553 -235.26553 1.6319394e-09 2.3898984e-09 1.8348113e-10 2.3224385e-09 -235.26553 0 1543227 -235.26553 -235.26553 1.0566352e-10 1.3855076e-10 1.3409838e-10 4.4341423e-11 -235.26553 0 Loop time of 23.7812 on 1 procs for 1145 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 = -235.261573981 -235.265527546 -235.265527546 Force two-norm initial, final = 0.959046 2.98447e-12 Force max component initial, final = 0.887852 1.03463e-12 Final line search alpha, max atom move = 1 1.03463e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.049 | 21.049 | 21.049 | 0.0 | 88.51 Neigh | 0.84406 | 0.84406 | 0.84406 | 0.0 | 3.55 Comm | 0.50499 | 0.50499 | 0.50499 | 0.0 | 2.12 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.036738 | 0.036738 | 0.036738 | 0.0 | 0.15 Other | | 1.346 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1543227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543227 -235.18239 -235.18239 87.606586 -121.98129 23.703856 361.0972 -235.18239 0 1543300 -235.18541 -235.18541 -4.1417783 25.64013 -32.200401 -5.8650645 -235.18541 0 1543400 -235.18547 -235.18547 -1.0646617 -0.45106384 -1.1235275 -1.6193938 -235.18547 0 1543500 -235.18547 -235.18547 0.12605535 0.10101929 0.040229506 0.23691724 -235.18547 0 1543600 -235.18547 -235.18547 -0.060112495 -0.096303774 -0.22069766 0.13666395 -235.18547 0 1543700 -235.18547 -235.18547 0.024018436 0.02011791 0.055700012 -0.0037626142 -235.18547 0 1543800 -235.18547 -235.18547 0.039491362 0.024461222 0.023518022 0.070494842 -235.18547 0 1543900 -235.18547 -235.18547 0.00043662251 0.0029767079 -0.0074544382 0.0057875978 -235.18547 0 1543976 -235.18547 -235.18547 0.00012208963 0.00021886298 5.82279e-05 8.917802e-05 -235.18547 0 Loop time of 15.7269 on 1 procs for 749 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 = -235.182385499 -235.1854681 -235.1854681 Force two-norm initial, final = 0.852362 2.3387e-06 Force max component initial, final = 0.787585 6.89193e-07 Final line search alpha, max atom move = 1 6.89193e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.775 | 13.775 | 13.775 | 0.0 | 87.59 Neigh | 0.75071 | 0.75071 | 0.75071 | 0.0 | 4.77 Comm | 0.33688 | 0.33688 | 0.33688 | 0.0 | 2.14 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.018339 | 0.018339 | 0.018339 | 0.0 | 0.12 Other | | 0.8459 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 108 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 : 1543976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543976 -235.1167 -235.1167 73.26845 -103.11026 20.313174 302.60244 -235.1167 0 1544000 -235.11864 -235.11864 2.5188498 57.449874 5.3083515 -55.201676 -235.11864 0 1544100 -235.11884 -235.11884 -0.11418718 -1.143792 0.42608373 0.37514675 -235.11884 0 1544200 -235.11885 -235.11885 -0.30298478 -0.55361942 0.27343708 -0.62877199 -235.11885 0 1544300 -235.11885 -235.11885 -0.14700062 0.12987209 0.28459033 -0.85546427 -235.11885 0 1544400 -235.11885 -235.11885 0.075829627 0.02703713 0.15944283 0.041008924 -235.11885 0 1544500 -235.11885 -235.11885 -0.025518482 -0.070852585 0.051280915 -0.056983776 -235.11885 0 1544600 -235.11885 -235.11885 -0.036978018 -0.035982115 -0.055771486 -0.019180454 -235.11885 0 1544700 -235.11885 -235.11885 0.00010159953 -0.00027007308 -0.00014590487 0.00072077654 -235.11885 0 1544800 -235.11885 -235.11885 6.260007e-06 -1.9606791e-06 6.2031569e-07 2.0120384e-05 -235.11885 0 1544873 -235.11885 -235.11885 -1.1693616e-06 1.1516771e-06 2.7209089e-06 -7.3806708e-06 -235.11885 0 Loop time of 18.5118 on 1 procs for 897 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 = -235.116698693 -235.118847266 -235.118847266 Force two-norm initial, final = 0.714881 1.75639e-08 Force max component initial, final = 0.660174 1.61011e-08 Final line search alpha, max atom move = 1 1.61011e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.39 | 16.39 | 16.39 | 0.0 | 88.54 Neigh | 0.66499 | 0.66499 | 0.66499 | 0.0 | 3.59 Comm | 0.47671 | 0.47671 | 0.47671 | 0.0 | 2.58 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.034889 | 0.034889 | 0.034889 | 0.0 | 0.19 Other | | 0.9451 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544873 -235.06615 -235.06615 56.344722 -80.919376 15.915243 234.0383 -235.06615 0 1544900 -235.06733 -235.06733 -3.2924108 -7.3481547 -2.2155689 -0.31350872 -235.06733 0 1545000 -235.06744 -235.06744 -0.6605073 0.42729128 -2.102731 -0.30608219 -235.06744 0 1545100 -235.06744 -235.06744 -0.045039285 -0.14527186 -0.13397796 0.14413196 -235.06744 0 1545200 -235.06744 -235.06744 0.34748945 0.43753538 0.50720694 0.097726034 -235.06744 0 1545300 -235.06744 -235.06744 0.056711332 0.056069557 0.031390929 0.082673509 -235.06744 0 1545400 -235.06744 -235.06744 0.10111439 0.134121 0.10594205 0.063280103 -235.06744 0 1545500 -235.06744 -235.06744 0.051742671 0.020847867 0.031595337 0.10278481 -235.06744 0 1545600 -235.06744 -235.06744 0.0030509245 0.018680076 0.0062464817 -0.015773785 -235.06744 0 1545700 -235.06744 -235.06744 -0.00085423997 -0.0048448693 -0.0026635967 0.0049457461 -235.06744 0 1545800 -235.06744 -235.06744 -0.0018028889 0.0042538439 0.0017845533 -0.011447064 -235.06744 0 1545882 -235.06744 -235.06744 -0.001233812 -0.0015647353 -0.0005900086 -0.001546692 -235.06744 0 Loop time of 20.7795 on 1 procs for 1009 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 = -235.066153384 -235.067441031 -235.067441031 Force two-norm initial, final = 0.553759 5.07457e-06 Force max component initial, final = 0.510705 3.41539e-06 Final line search alpha, max atom move = 1 3.41539e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.531 | 18.531 | 18.531 | 0.0 | 89.18 Neigh | 0.63375 | 0.63375 | 0.63375 | 0.0 | 3.05 Comm | 0.5016 | 0.5016 | 0.5016 | 0.0 | 2.41 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.01911 | 0.01911 | 0.01911 | 0.0 | 0.09 Other | | 1.093 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 88 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 : 1545882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545882 -235.03174 -235.03174 38.629288 -55.391455 10.958843 160.32048 -235.03174 0 1545900 -235.03225 -235.03225 -10.948366 -37.00886 -24.531137 28.694898 -235.03225 0 1546000 -235.03234 -235.03234 0.16855499 -0.57894165 0.94618212 0.13842449 -235.03234 0 1546100 -235.03234 -235.03234 -0.072819018 -0.88024384 0.89374634 -0.23195955 -235.03234 0 1546200 -235.03234 -235.03234 0.082393968 -0.14218921 0.29638664 0.092984474 -235.03234 0 1546300 -235.03234 -235.03234 -0.034969835 -0.017422626 -0.020766107 -0.066720772 -235.03234 0 1546378 -235.03234 -235.03234 0.0032197995 0.0072272832 0.00030597649 0.0021261386 -235.03234 0 Loop time of 10.1783 on 1 procs for 496 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 = -235.031737048 -235.032343974 -235.032343974 Force two-norm initial, final = 0.379336 2.39759e-05 Force max component initial, final = 0.349903 1.57766e-05 Final line search alpha, max atom move = 1 1.57766e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1572 | 9.1572 | 9.1572 | 0.0 | 89.97 Neigh | 0.30648 | 0.30648 | 0.30648 | 0.0 | 3.01 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 1.23 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.01 Other | | 0.5879 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546378 -235.014 -235.014 19.854014 -28.892612 5.5785874 82.876068 -235.014 0 1546400 -235.01416 -235.01416 -2.0301248 -5.4220933 2.5120058 -3.1802868 -235.01416 0 1546500 -235.01417 -235.01417 0.21326076 -1.073534 0.52736728 1.185949 -235.01417 0 1546600 -235.01418 -235.01418 -0.37568222 -0.17785003 -0.54260147 -0.40659514 -235.01418 0 1546700 -235.01418 -235.01418 0.19003561 -0.25575459 0.19202308 0.63383832 -235.01418 0 1546800 -235.01418 -235.01418 0.0034444268 -0.055015014 -0.011328209 0.076676504 -235.01418 0 1546900 -235.01418 -235.01418 0.050647533 0.061178196 0.060899892 0.029864511 -235.01418 0 1547000 -235.01418 -235.01418 0.032692481 0.045692064 0.020646517 0.031738861 -235.01418 0 1547100 -235.01418 -235.01418 0.0010463668 -0.013409219 0.017572596 -0.0010242763 -235.01418 0 1547200 -235.01418 -235.01418 7.3123332e-05 1.0882907e-05 9.8764166e-05 0.00010972292 -235.01418 0 1547300 -235.01418 -235.01418 2.7119287e-08 3.3023712e-07 -3.7236289e-07 1.2348363e-07 -235.01418 0 1547400 -235.01418 -235.01418 1.758477e-09 6.643403e-10 -1.5749377e-09 6.1860284e-09 -235.01418 0 1547500 -235.01418 -235.01418 -4.2514151e-10 -2.1289374e-09 7.0121463e-10 1.5229826e-10 -235.01418 0 1547517 -235.01418 -235.01418 -4.4825172e-10 -5.2426197e-10 -2.1379203e-10 -6.0670117e-10 -235.01418 0 Loop time of 22.8801 on 1 procs for 1139 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 = -235.01400439 -235.014175827 -235.014175827 Force two-norm initial, final = 0.19646 2.26604e-12 Force max component initial, final = 0.180901 1.32428e-12 Final line search alpha, max atom move = 1 1.32428e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.18 | 21.18 | 21.18 | 0.0 | 92.57 Neigh | 0.10021 | 0.10021 | 0.10021 | 0.0 | 0.44 Comm | 0.49009 | 0.49009 | 0.49009 | 0.0 | 2.14 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0034614 | 0.0034614 | 0.0034614 | 0.0 | 0.02 Other | | 1.105 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547517 -235.01323 -235.01323 0.55181704 -2.0430147 -0.087303032 3.7857689 -235.01323 0 1547600 -235.01324 -235.01324 -0.21007468 1.1232081 -1.298647 -0.45478515 -235.01324 0 1547700 -235.01324 -235.01324 -0.062498844 -0.23308134 -0.097127902 0.14271271 -235.01324 0 1547800 -235.01324 -235.01324 -0.044270469 -0.10671637 -0.059276021 0.033180982 -235.01324 0 1547900 -235.01324 -235.01324 0.066091724 0.018803493 0.12045219 0.059019491 -235.01324 0 1548000 -235.01324 -235.01324 0.0014576275 -0.0018497345 0.0047681803 0.0014544366 -235.01324 0 1548026 -235.01324 -235.01324 3.5565292e-05 0.00050286605 0.00015605784 -0.00055222802 -235.01324 0 Loop time of 10.237 on 1 procs for 509 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 = -235.013229333 -235.013240983 -235.013240983 Force two-norm initial, final = 0.014417 2.17066e-06 Force max component initial, final = 0.00826406 1.20547e-06 Final line search alpha, max atom move = 1 1.20547e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4716 | 9.4716 | 9.4716 | 0.0 | 92.52 Neigh | 0.048 | 0.048 | 0.048 | 0.0 | 0.47 Comm | 0.15464 | 0.15464 | 0.15464 | 0.0 | 1.51 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 0.561 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548026 -235.0294 -235.0294 -18.274942 25.162237 -5.6770563 -74.310008 -235.0294 0 1548100 -235.02954 -235.02954 -0.39482888 -0.50270905 -0.32033447 -0.36144312 -235.02954 0 1548200 -235.02954 -235.02954 -0.92416527 -0.898093 -0.65569899 -1.2187038 -235.02954 0 1548300 -235.02954 -235.02954 -0.075537688 0.29115446 -0.098467241 -0.41930029 -235.02954 0 1548400 -235.02954 -235.02954 0.017568857 0.022324165 -0.0043784713 0.034760878 -235.02954 0 1548500 -235.02954 -235.02954 0.032230884 -0.022814429 -0.00096814156 0.12047522 -235.02954 0 1548600 -235.02954 -235.02954 0.0016153748 0.0012706356 0.0011391106 0.0024363781 -235.02954 0 1548605 -235.02954 -235.02954 -0.0031449836 -0.0025675879 -0.0036077476 -0.0032596153 -235.02954 0 Loop time of 11.9262 on 1 procs for 579 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 = -235.029401952 -235.029541655 -235.029541655 Force two-norm initial, final = 0.175685 1.20556e-05 Force max component initial, final = 0.162214 7.87514e-06 Final line search alpha, max atom move = 1 7.87514e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.798 | 10.798 | 10.798 | 0.0 | 90.54 Neigh | 0.2519 | 0.2519 | 0.2519 | 0.0 | 2.11 Comm | 0.30412 | 0.30412 | 0.30412 | 0.0 | 2.55 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.02 Other | | 0.5696 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1548605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548605 -235.06229 -235.06229 -35.874033 50.593442 -10.344499 -147.87104 -235.06229 0 1548700 -235.06281 -235.06281 0.92092582 4.1565079 -1.9626988 0.56896837 -235.06281 0 1548800 -235.06283 -235.06283 -0.55266956 -0.67410593 0.30438165 -1.2882844 -235.06283 0 1548900 -235.06283 -235.06283 -0.33989476 -0.14211311 -0.62882883 -0.24874234 -235.06283 0 1549000 -235.06283 -235.06283 -0.052856875 -0.29776501 0.063477718 0.075716671 -235.06283 0 1549100 -235.06283 -235.06283 -0.014524251 -0.023831588 -0.0027393729 -0.017001792 -235.06283 0 1549200 -235.06283 -235.06283 6.9229184e-05 0.00071268996 0.00018840182 -0.00069340423 -235.06283 0 1549300 -235.06283 -235.06283 4.3962711e-06 -7.167957e-07 3.9192189e-06 9.9863902e-06 -235.06283 0 1549389 -235.06283 -235.06283 1.1640265e-09 3.3130167e-09 7.561221e-09 -7.3821582e-09 -235.06283 0 Loop time of 16.2777 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 = -235.062289534 -235.062825609 -235.062825609 Force two-norm initial, final = 0.349549 2.90838e-11 Force max component initial, final = 0.322774 1.65033e-11 Final line search alpha, max atom move = 1 1.65033e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.462 | 14.462 | 14.462 | 0.0 | 88.85 Neigh | 0.54659 | 0.54659 | 0.54659 | 0.0 | 3.36 Comm | 0.34655 | 0.34655 | 0.34655 | 0.0 | 2.13 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0025647 | 0.0025647 | 0.0025647 | 0.0 | 0.02 Other | | 0.9195 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1549389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549389 -235.11134 -235.11134 -52.94702 74.172417 -14.373996 -218.63948 -235.11134 0 1549400 -235.11229 -235.11229 -7.3265877 12.099106 -20.192494 -13.886376 -235.11229 0 1549500 -235.11251 -235.11251 -0.30278471 -0.66125888 -0.86552936 0.61843412 -235.11251 0 1549600 -235.11251 -235.11251 -0.010495246 0.35368753 -0.467328 0.082154729 -235.11251 0 1549700 -235.11251 -235.11251 -0.27013125 -0.47601088 -0.1713858 -0.16299708 -235.11251 0 1549800 -235.11251 -235.11251 -0.041340486 0.089116246 -0.14343817 -0.069699536 -235.11251 0 1549900 -235.11251 -235.11251 -0.022253158 0.043732895 -0.072605116 -0.037887252 -235.11251 0 1550000 -235.11251 -235.11251 -0.021106092 -0.1037429 0.0012821745 0.039142446 -235.11251 0 1550100 -235.11251 -235.11251 0.0015878273 0.0027105584 0.0010120972 0.0010408262 -235.11251 0 1550200 -235.11251 -235.11251 0.00057910768 -0.00072874869 -0.0012022071 0.0036682788 -235.11251 0 1550300 -235.11251 -235.11251 7.2938305e-05 -1.2421871e-05 0.00014573117 8.5505615e-05 -235.11251 0 1550400 -235.11251 -235.11251 4.0929164e-08 4.7435636e-08 -7.061547e-09 8.2413402e-08 -235.11251 0 1550500 -235.11251 -235.11251 -5.3975978e-09 2.5971329e-09 -8.6111993e-09 -1.0178727e-08 -235.11251 0 1550584 -235.11251 -235.11251 7.7613108e-10 -2.2589126e-10 5.0386364e-10 2.0504209e-09 -235.11251 0 Loop time of 24.5332 on 1 procs for 1195 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 = -235.111343713 -235.112513781 -235.112513781 Force two-norm initial, final = 0.516089 7.08128e-12 Force max component initial, final = 0.477192 4.47534e-12 Final line search alpha, max atom move = 1 4.47534e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.206 | 22.206 | 22.206 | 0.0 | 90.52 Neigh | 0.52701 | 0.52701 | 0.52701 | 0.0 | 2.15 Comm | 0.45147 | 0.45147 | 0.45147 | 0.0 | 1.84 Output | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.00 Modify | 0.02382 | 0.02382 | 0.02382 | 0.0 | 0.10 Other | | 1.324 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1550584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550584 -235.17561 -235.17561 -67.703088 95.229811 -18.304261 -280.03481 -235.17561 0 1550600 -235.17728 -235.17728 11.641706 44.101562 -3.9748151 -5.2016299 -235.17728 0 1550700 -235.17757 -235.17757 -1.0385841 -2.1415961 -1.0767534 0.10259719 -235.17757 0 1550800 -235.17758 -235.17758 0.74932525 0.74131557 0.056707163 1.449953 -235.17758 0 1550900 -235.17758 -235.17758 -0.15236973 -0.097136596 0.26618591 -0.6261585 -235.17758 0 1551000 -235.17758 -235.17758 0.17736296 0.270355 0.15567619 0.10605769 -235.17758 0 1551100 -235.17758 -235.17758 -0.010774906 -0.046803039 -0.023507931 0.037986251 -235.17758 0 1551200 -235.17758 -235.17758 -0.047293221 -0.05768423 -0.1121118 0.02791637 -235.17758 0 1551300 -235.17758 -235.17758 0.0010886086 -0.0027806473 0.0032727799 0.0027736934 -235.17758 0 1551400 -235.17758 -235.17758 -0.00053838145 0.003409685 -0.0018631267 -0.0031617026 -235.17758 0 1551429 -235.17758 -235.17758 0.00030261441 0.00016347876 0.00026555686 0.00047880762 -235.17758 0 Loop time of 17.5222 on 1 procs for 845 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 = -235.175614321 -235.177581705 -235.177581705 Force two-norm initial, final = 0.661323 2.18949e-06 Force max component initial, final = 0.611086 1.04491e-06 Final line search alpha, max atom move = 1 1.04491e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.583 | 15.583 | 15.583 | 0.0 | 88.93 Neigh | 0.67882 | 0.67882 | 0.67882 | 0.0 | 3.87 Comm | 0.35123 | 0.35123 | 0.35123 | 0.0 | 2.00 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.01 Other | | 0.9067 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551429 -235.25348 -235.25348 -80.846412 112.70313 -21.714721 -333.52765 -235.25348 0 1551500 -235.25624 -235.25624 -1.6726416 -6.0017209 3.5773882 -2.593592 -235.25624 0 1551600 -235.25632 -235.25632 -0.0080061146 0.10162938 0.5100425 -0.63569022 -235.25632 0 1551700 -235.25632 -235.25632 0.2581352 0.11902032 0.62276762 0.032617676 -235.25632 0 1551800 -235.25632 -235.25632 0.6075841 2.3244209 0.50121445 -1.002883 -235.25632 0 1551900 -235.25632 -235.25632 -0.001016254 -0.013728611 -0.006363037 0.017042885 -235.25632 0 1552000 -235.25632 -235.25632 0.0001134219 -0.0025935629 0.00087341222 0.0020604163 -235.25632 0 1552100 -235.25632 -235.25632 0.0002344146 -0.00026292593 0.00021010256 0.00075606717 -235.25632 0 1552200 -235.25632 -235.25632 5.0171052e-07 -4.5905188e-07 -5.1606436e-07 2.4802478e-06 -235.25632 0 1552300 -235.25632 -235.25632 -2.0732885e-09 5.4717493e-09 -1.8281661e-09 -9.8634487e-09 -235.25632 0 1552324 -235.25632 -235.25632 -6.344876e-10 -5.9612044e-10 -7.9209222e-10 -5.1525015e-10 -235.25632 0 Loop time of 18.6682 on 1 procs for 895 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 = -235.253475312 -235.256318588 -235.256318588 Force two-norm initial, final = 0.787171 3.59234e-12 Force max component initial, final = 0.727659 1.72781e-12 Final line search alpha, max atom move = 1 1.72781e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.53 | 16.53 | 16.53 | 0.0 | 88.55 Neigh | 0.65351 | 0.65351 | 0.65351 | 0.0 | 3.50 Comm | 0.29382 | 0.29382 | 0.29382 | 0.0 | 1.57 Output | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.09 Modify | 0.0030868 | 0.0030868 | 0.0030868 | 0.0 | 0.02 Other | | 1.171 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1552324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552324 -235.34247 -235.34247 -90.989154 124.57678 -23.223679 -374.32056 -235.34247 0 1552400 -235.34606 -235.34606 1.0796425 -0.48722679 0.86681835 2.859336 -235.34606 0 1552500 -235.34613 -235.34613 -1.3146228 -0.061347978 -1.2739572 -2.6085632 -235.34613 0 1552600 -235.34613 -235.34613 -0.02640386 -0.030236584 -0.28511619 0.2361412 -235.34613 0 1552700 -235.34613 -235.34613 -0.039023306 -0.055568877 0.14527076 -0.2067718 -235.34613 0 1552800 -235.34613 -235.34613 -0.0055731352 -0.003890919 0.0053476019 -0.018176088 -235.34613 0 1552900 -235.34613 -235.34613 0.0094481555 0.018163004 0.009406093 0.00077536905 -235.34613 0 1553000 -235.34613 -235.34613 0.012136099 0.011531043 0.013575973 0.011301281 -235.34613 0 1553100 -235.34613 -235.34613 0.00056138136 -0.00050784851 0.0021620933 2.9899308e-05 -235.34613 0 1553200 -235.34613 -235.34613 -2.647637e-07 -2.1382003e-07 -2.5275876e-07 -3.2771232e-07 -235.34613 0 1553233 -235.34613 -235.34613 -7.9704124e-08 -1.0272071e-08 -1.3030806e-08 -2.1580949e-07 -235.34613 0 Loop time of 18.9847 on 1 procs for 909 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 = -235.342472734 -235.346134703 -235.346134703 Force two-norm initial, final = 0.882062 1.29031e-09 Force max component initial, final = 0.816448 4.70759e-10 Final line search alpha, max atom move = 1 4.70759e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.79 | 16.79 | 16.79 | 0.0 | 88.44 Neigh | 0.77389 | 0.77389 | 0.77389 | 0.0 | 4.08 Comm | 0.32997 | 0.32997 | 0.32997 | 0.0 | 1.74 Output | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.09 Modify | 0.018883 | 0.018883 | 0.018883 | 0.0 | 0.10 Other | | 1.055 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1553233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553233 -235.43903 -235.43903 -96.772947 129.88203 -22.535022 -397.66584 -235.43903 0 1553300 -235.4431 -235.4431 -0.61898367 0.68354068 1.8695214 -4.4100131 -235.4431 0 1553400 -235.44326 -235.44326 -1.2184992 -3.0256369 0.96517381 -1.5950344 -235.44326 0 1553500 -235.44326 -235.44326 -0.029781131 0.093574392 -0.28810352 0.10518574 -235.44326 0 1553600 -235.44326 -235.44326 0.38946971 -0.12195122 0.35379822 0.93656215 -235.44326 0 1553700 -235.44326 -235.44326 0.01262979 -0.097171558 0.12257889 0.012482035 -235.44326 0 1553800 -235.44326 -235.44326 0.0089426529 0.012593513 0.017081845 -0.002847399 -235.44326 0 1553900 -235.44326 -235.44326 0.00020706243 0.00066960601 -0.00067883002 0.0006304113 -235.44326 0 1554000 -235.44326 -235.44326 3.4199208e-06 -4.2152321e-06 1.0692547e-05 3.7824476e-06 -235.44326 0 1554100 -235.44326 -235.44326 -7.9255165e-10 -9.4930715e-09 -1.4372577e-08 2.1487993e-08 -235.44326 0 1554154 -235.44326 -235.44326 7.2217014e-09 1.7507388e-08 6.8993516e-09 -2.7416359e-09 -235.44326 0 Loop time of 19.2893 on 1 procs for 921 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 = -235.439033303 -235.443263996 -235.443263996 Force two-norm initial, final = 0.935322 4.26396e-11 Force max component initial, final = 0.86712 3.81555e-11 Final line search alpha, max atom move = 1 3.81555e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.175 | 17.175 | 17.175 | 0.0 | 89.04 Neigh | 0.70823 | 0.70823 | 0.70823 | 0.0 | 3.67 Comm | 0.4958 | 0.4958 | 0.4958 | 0.0 | 2.57 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.018975 | 0.018975 | 0.018975 | 0.0 | 0.10 Other | | 0.8903 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1554154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554154 -235.53809 -235.53809 -97.894006 126.54912 -19.672795 -400.55835 -235.53809 0 1554200 -235.5423 -235.5423 -2.5614394 -2.520024 -1.6960325 -3.4682617 -235.5423 0 1554300 -235.54247 -235.54247 -0.056250061 0.14049518 0.29330041 -0.60254578 -235.54247 0 1554400 -235.54247 -235.54247 1.2479229 3.0240793 1.2256349 -0.50594561 -235.54247 0 1554500 -235.54247 -235.54247 0.028750574 -0.077368286 0.14983341 0.013786601 -235.54247 0 1554600 -235.54247 -235.54247 -0.060943466 0.0486576 -0.1232841 -0.1082039 -235.54247 0 1554700 -235.54247 -235.54247 -0.0012732498 -0.00166463 -0.00069769933 -0.0014574199 -235.54247 0 1554800 -235.54247 -235.54247 -9.2208346e-06 -6.3413939e-06 -9.4164378e-06 -1.1904672e-05 -235.54247 0 1554900 -235.54247 -235.54247 -3.7489466e-07 -1.5531385e-07 -5.2944572e-07 -4.3992441e-07 -235.54247 0 1554957 -235.54247 -235.54247 -2.3677176e-09 -2.8059285e-09 -1.9426705e-09 -2.3545539e-09 -235.54247 0 Loop time of 16.857 on 1 procs for 803 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 = -235.538093197 -235.542472931 -235.542472931 Force two-norm initial, final = 0.939108 1.12236e-11 Force max component initial, final = 0.873168 6.11334e-12 Final line search alpha, max atom move = 1 6.11334e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.819 | 14.819 | 14.819 | 0.0 | 87.91 Neigh | 0.6688 | 0.6688 | 0.6688 | 0.0 | 3.97 Comm | 0.38215 | 0.38215 | 0.38215 | 0.0 | 2.27 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.11 Other | | 0.9675 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 85 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 : 1554957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554957 -235.63308 -235.63308 -92.485408 112.94066 -13.83858 -376.5583 -235.63308 0 1555000 -235.63687 -235.63687 3.8981823 7.1323359 4.2462103 0.31600069 -235.63687 0 1555100 -235.63703 -235.63703 -0.95761806 -10.5132 -2.7035562 10.343902 -235.63703 0 1555200 -235.63703 -235.63703 -0.068067795 0.018107278 -0.1273031 -0.095007564 -235.63703 0 1555300 -235.63703 -235.63703 0.019351967 0.005372159 0.020095246 0.032588496 -235.63703 0 1555400 -235.63703 -235.63703 0.0015312779 -0.0020062764 0.0042768367 0.0023232733 -235.63703 0 1555500 -235.63703 -235.63703 -4.8085816e-05 -0.00029938333 0.0001115833 4.3542583e-05 -235.63703 0 1555600 -235.63703 -235.63703 -1.7934941e-05 -2.206363e-05 -2.036411e-05 -1.1377082e-05 -235.63703 0 1555700 -235.63703 -235.63703 -1.7884024e-07 -4.9280951e-07 -2.1760647e-08 -2.1950571e-08 -235.63703 0 1555710 -235.63703 -235.63703 -2.0605081e-08 -7.364677e-07 5.4835784e-07 1.2629462e-07 -235.63703 0 Loop time of 16.2502 on 1 procs for 753 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 = -235.633075842 -235.637032274 -235.637032274 Force two-norm initial, final = 0.878886 2.08326e-09 Force max component initial, final = 0.820612 1.60414e-09 Final line search alpha, max atom move = 1 1.60414e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.898 | 13.898 | 13.898 | 0.0 | 85.53 Neigh | 1.0635 | 1.0635 | 1.0635 | 0.0 | 6.54 Comm | 0.40956 | 0.40956 | 0.40956 | 0.0 | 2.52 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 0.01 Other | | 0.8762 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 144 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555710 -235.71608 -235.71608 -80.022969 88.352939 -4.706177 -323.71567 -235.71608 0 1555800 -235.71903 -235.71903 -30.683969 -25.78929 -32.244457 -34.018159 -235.71903 0 1555900 -235.71905 -235.71905 0.10104253 0.16889187 0.088089545 0.046146183 -235.71905 0 1556000 -235.71906 -235.71906 -0.052015564 -0.35223921 0.1927773 0.0034152132 -235.71906 0 1556100 -235.71906 -235.71906 0.040269488 -0.028518357 0.1619911 -0.012664279 -235.71906 0 1556200 -235.71906 -235.71906 0.065074455 0.078788846 -0.0035719061 0.12000643 -235.71906 0 1556300 -235.71906 -235.71906 0.0039553931 0.014396076 0.0033745676 -0.0059044645 -235.71906 0 1556400 -235.71906 -235.71906 0.0041980857 -0.0034589223 -0.0047000478 0.020753227 -235.71906 0 1556443 -235.71906 -235.71906 -0.0012293533 -0.0024255289 1.1464502e-05 -0.0012739956 -235.71906 0 Loop time of 15.4668 on 1 procs for 733 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 = -235.716077752 -235.719055635 -235.719055635 Force two-norm initial, final = 0.750275 2.50935e-05 Force max component initial, final = 0.705268 5.28217e-06 Final line search alpha, max atom move = 1 5.28217e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.414 | 13.414 | 13.414 | 0.0 | 86.73 Neigh | 0.86628 | 0.86628 | 0.86628 | 0.0 | 5.60 Comm | 0.34632 | 0.34632 | 0.34632 | 0.0 | 2.24 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.01 Other | | 0.8382 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1556443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556443 -235.77881 -235.77881 -60.443137 52.920135 7.7123799 -241.96193 -235.77881 0 1556500 -235.78043 -235.78043 -2.6965377 -14.901393 6.8272597 -0.015479921 -235.78043 0 1556600 -235.78049 -235.78049 1.4120982 3.173972 2.0736099 -1.0112872 -235.78049 0 1556700 -235.78049 -235.78049 3.375932 5.1607621 1.9563216 3.0107124 -235.78049 0 1556800 -235.78049 -235.78049 -0.026445017 -0.031612665 0.13613129 -0.18385367 -235.78049 0 1556900 -235.78049 -235.78049 0.033146842 0.03728919 0.11236256 -0.050211226 -235.78049 0 1557000 -235.78049 -235.78049 -0.0099407727 -0.01988855 0.00035865498 -0.010292423 -235.78049 0 1557100 -235.78049 -235.78049 -0.00031285488 -0.00085812296 -0.0010207664 0.00094032474 -235.78049 0 1557134 -235.78049 -235.78049 -0.00068188485 -0.0021425868 -0.0021248125 0.0022217447 -235.78049 0 Loop time of 14.591 on 1 procs for 691 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 = -235.778806851 -235.780493425 -235.780493425 Force two-norm initial, final = 0.554549 8.17154e-06 Force max component initial, final = 0.527037 4.83991e-06 Final line search alpha, max atom move = 1 4.83991e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.988 | 12.988 | 12.988 | 0.0 | 89.01 Neigh | 0.47692 | 0.47692 | 0.47692 | 0.0 | 3.27 Comm | 0.35793 | 0.35793 | 0.35793 | 0.0 | 2.45 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.018405 | 0.018405 | 0.018405 | 0.0 | 0.13 Other | | 0.7496 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1557134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557134 -235.81422 -235.81422 -33.866452 10.190646 22.715695 -134.5057 -235.81422 0 1557200 -235.81473 -235.81473 2.9099215 2.2773178 3.5156394 2.9368073 -235.81473 0 1557300 -235.81476 -235.81476 0.1565943 0.52285502 -0.24907736 0.19600523 -235.81476 0 1557400 -235.81476 -235.81476 0.26699048 0.9936729 -0.49021136 0.2975099 -235.81476 0 1557500 -235.81476 -235.81476 0.046377106 0.08163058 0.037222851 0.020277887 -235.81476 0 1557600 -235.81476 -235.81476 0.004316132 0.049750344 0.01349956 -0.050301508 -235.81476 0 1557700 -235.81476 -235.81476 -0.0143721 -0.017585621 -0.010670604 -0.014860076 -235.81476 0 1557800 -235.81476 -235.81476 0.0034672372 0.0042298787 0.0056997925 0.00047204034 -235.81476 0 1557807 -235.81476 -235.81476 0.00078057977 -0.0016192046 0.00044810192 0.003512842 -235.81476 0 Loop time of 14.4577 on 1 procs for 673 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 = -235.814216498 -235.814762315 -235.814762315 Force two-norm initial, final = 0.30672 8.6641e-06 Force max component initial, final = 0.292931 7.65087e-06 Final line search alpha, max atom move = 1 7.65087e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.461 | 12.461 | 12.461 | 0.0 | 86.19 Neigh | 0.80407 | 0.80407 | 0.80407 | 0.0 | 5.56 Comm | 0.3639 | 0.3639 | 0.3639 | 0.0 | 2.52 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 0.01 Other | | 0.8263 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557807 -235.81844 -235.81844 -3.5342866 -36.288822 38.957872 -13.27191 -235.81844 0 1557900 -235.81848 -235.81848 -0.50937975 0.7389075 -1.9242485 -0.34279825 -235.81848 0 1558000 -235.81848 -235.81848 -0.74481572 -1.2737449 -0.51544095 -0.44526136 -235.81848 0 1558100 -235.81848 -235.81848 0.30516976 0.45540943 0.49620729 -0.036107429 -235.81848 0 1558200 -235.81848 -235.81848 0.010653691 -0.12776997 -0.014428782 0.17415983 -235.81848 0 1558300 -235.81848 -235.81848 -0.01876661 -0.43416569 0.34224777 0.035618093 -235.81848 0 1558400 -235.81848 -235.81848 -0.025692905 -0.059015575 0.030676795 -0.048739934 -235.81848 0 1558500 -235.81848 -235.81848 0.023128033 0.048410232 0.026524161 -0.0055502943 -235.81848 0 1558600 -235.81848 -235.81848 0.00010947285 8.8690042e-05 0.00013467784 0.00010505067 -235.81848 0 1558700 -235.81848 -235.81848 9.6112501e-07 -5.6902528e-07 2.3722007e-06 1.0801996e-06 -235.81848 0 1558800 -235.81848 -235.81848 4.472442e-10 7.1375805e-10 6.8472883e-10 -5.6754272e-11 -235.81848 0 1558806 -235.81848 -235.81848 -9.6334706e-09 -8.4031201e-09 -1.079772e-08 -9.6995714e-09 -235.81848 0 Loop time of 20.1411 on 1 procs for 999 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 = -235.818436396 -235.818481395 -235.818481395 Force two-norm initial, final = 0.121127 3.65644e-11 Force max component initial, final = 0.0848362 2.35117e-11 Final line search alpha, max atom move = 1 2.35117e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.424 | 18.424 | 18.424 | 0.0 | 91.47 Neigh | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.63 Comm | 0.49217 | 0.49217 | 0.49217 | 0.0 | 2.44 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 0.01 Other | | 1.096 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558806 -235.79215 -235.79215 26.052259 -81.13373 53.067137 106.22337 -235.79215 0 1558900 -235.7925 -235.7925 -3.9683293 4.8870408 -6.6140386 -10.17799 -235.7925 0 1559000 -235.7925 -235.7925 -0.051805783 -0.13336719 -0.23722712 0.21517696 -235.7925 0 1559100 -235.79251 -235.79251 -0.23527436 -0.26263743 0.00047100902 -0.44365665 -235.79251 0 1559200 -235.79251 -235.79251 -0.10966398 -0.17024459 -0.015082824 -0.14366453 -235.79251 0 1559300 -235.79251 -235.79251 -0.023192469 -0.076853129 0.016361234 -0.0090855123 -235.79251 0 1559400 -235.79251 -235.79251 0.020756585 0.042241823 0.0395904 -0.019562469 -235.79251 0 1559500 -235.79251 -235.79251 0.0061962436 0.016696812 -0.012152295 0.014044214 -235.79251 0 1559600 -235.79251 -235.79251 0.00012893481 -0.00016724199 0.00029085046 0.00026319594 -235.79251 0 1559603 -235.79251 -235.79251 0.00088336479 0.0013002482 0.002177374 -0.00082752785 -235.79251 0 Loop time of 16.3516 on 1 procs for 797 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 = -235.792146477 -235.792506975 -235.792506975 Force two-norm initial, final = 0.318591 5.87116e-06 Force max component initial, final = 0.231314 4.7413e-06 Final line search alpha, max atom move = 1 4.7413e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 90.60 Neigh | 0.34624 | 0.34624 | 0.34624 | 0.0 | 2.12 Comm | 0.38234 | 0.38234 | 0.38234 | 0.0 | 2.34 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 0.01 Other | | 0.8058 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1559603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559603 -235.7404 -235.7404 52.133495 -118.49353 64.29874 210.59528 -235.7404 0 1559700 -235.74164 -235.74164 -1.4718697 -2.4120964 1.5091697 -3.5126824 -235.74164 0 1559800 -235.74165 -235.74165 -0.11820134 -0.14603791 -0.27632541 0.067759295 -235.74165 0 1559900 -235.74165 -235.74165 0.0037749411 -0.013144413 0.01651121 0.0079580253 -235.74165 0 1560000 -235.74165 -235.74165 -0.035474883 -0.035906156 -0.021316755 -0.049201737 -235.74165 0 1560100 -235.74165 -235.74165 -0.021846133 -0.023447677 -0.051700639 0.0096099166 -235.74165 0 1560200 -235.74165 -235.74165 -0.00053739536 -0.00026541975 -0.00078779915 -0.00055896717 -235.74165 0 1560300 -235.74165 -235.74165 1.4169527e-05 0.00034765956 -0.00022287663 -8.2274353e-05 -235.74165 0 1560400 -235.74165 -235.74165 -6.4546379e-09 -9.6563696e-09 -2.2171709e-08 1.2464165e-08 -235.74165 0 1560422 -235.74165 -235.74165 1.6761038e-07 1.3568531e-07 1.6410934e-07 2.030365e-07 -235.74165 0 Loop time of 17.1254 on 1 procs for 819 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 = -235.740404768 -235.741652687 -235.741652687 Force two-norm initial, final = 0.555812 6.43497e-10 Force max component initial, final = 0.458627 4.42122e-10 Final line search alpha, max atom move = 1 4.42122e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.435 | 15.435 | 15.435 | 0.0 | 90.13 Neigh | 0.42822 | 0.42822 | 0.42822 | 0.0 | 2.50 Comm | 0.41221 | 0.41221 | 0.41221 | 0.0 | 2.41 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.035486 | 0.035486 | 0.035486 | 0.0 | 0.21 Other | | 0.814 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1560422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560422 -235.671 -235.671 70.986516 -144.29548 70.455278 286.79975 -235.671 0 1560500 -235.67318 -235.67318 -1.7773503 1.4548736 -2.7437997 -4.0431249 -235.67318 0 1560600 -235.67322 -235.67322 0.69867052 -1.4992083 0.28165266 3.3135672 -235.67322 0 1560700 -235.67322 -235.67322 0.10336727 -0.19497727 0.12454867 0.38053041 -235.67322 0 1560800 -235.67322 -235.67322 -0.0083402727 -0.00876365 -0.011456176 -0.0048009918 -235.67322 0 1560900 -235.67322 -235.67322 -9.8106876e-05 0.001259263 -0.0011776917 -0.00037589196 -235.67322 0 1561000 -235.67322 -235.67322 -1.9680056e-06 -3.5353239e-06 -1.080978e-06 -1.2877149e-06 -235.67322 0 1561100 -235.67322 -235.67322 2.0444838e-09 -3.7880837e-09 -1.2774719e-09 1.1199007e-08 -235.67322 0 1561139 -235.67322 -235.67322 -9.0978151e-09 -1.8415973e-08 -1.7708453e-09 -7.1066268e-09 -235.67322 0 Loop time of 15.0165 on 1 procs for 717 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 = -235.671002812 -235.673220242 -235.673220242 Force two-norm initial, final = 0.731495 4.33921e-11 Force max component initial, final = 0.624665 4.0129e-11 Final line search alpha, max atom move = 1 4.0129e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.195 | 13.195 | 13.195 | 0.0 | 87.87 Neigh | 0.50673 | 0.50673 | 0.50673 | 0.0 | 3.37 Comm | 0.44719 | 0.44719 | 0.44719 | 0.0 | 2.98 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 0.02 Other | | 0.8654 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561139 -235.59241 -235.59241 81.582814 -156.78778 70.911791 330.62443 -235.59241 0 1561200 -235.5952 -235.5952 -3.8004104 -5.1192598 -2.1864482 -4.0955232 -235.5952 0 1561300 -235.59527 -235.59527 -1.9464339 -2.6464421 0.63066079 -3.8235204 -235.59527 0 1561400 -235.59527 -235.59527 0.31493292 0.37276328 0.13524847 0.43678701 -235.59527 0 1561500 -235.59527 -235.59527 0.05274989 0.040486828 0.11172521 0.0060376264 -235.59527 0 1561600 -235.59527 -235.59527 0.11450246 0.091284092 0.082795965 0.16942733 -235.59527 0 1561700 -235.59527 -235.59527 -0.039615228 0.046146851 -0.088389508 -0.076603026 -235.59527 0 1561800 -235.59527 -235.59527 -0.0080131671 -0.011814588 -0.042346751 0.030121837 -235.59527 0 1561900 -235.59527 -235.59527 0.0028468429 0.0044041921 0.0020427129 0.0020936236 -235.59527 0 1562000 -235.59527 -235.59527 0.00087759149 0.00024417417 0.0014335747 0.00095502557 -235.59527 0 1562100 -235.59527 -235.59527 0.0011878639 0.0024239065 0.00092228845 0.00021739676 -235.59527 0 1562200 -235.59527 -235.59527 1.1410872e-05 6.8031199e-06 2.6764302e-05 6.6519347e-07 -235.59527 0 1562299 -235.59527 -235.59527 3.1328645e-10 -7.6826379e-10 2.5638449e-10 1.4517387e-09 -235.59527 0 Loop time of 24.0902 on 1 procs for 1160 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 = -235.592407071 -235.595267147 -235.595267147 Force two-norm initial, final = 0.829965 5.03872e-11 Force max component initial, final = 0.720249 1.037e-11 Final line search alpha, max atom move = 1 1.037e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.532 | 21.532 | 21.532 | 0.0 | 89.38 Neigh | 0.69234 | 0.69234 | 0.69234 | 0.0 | 2.87 Comm | 0.44765 | 0.44765 | 0.44765 | 0.0 | 1.86 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.019779 | 0.019779 | 0.019779 | 0.0 | 0.08 Other | | 1.397 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562299 -235.51224 -235.51224 84.326669 -157.3826 66.637628 343.72497 -235.51224 0 1562300 -235.51246 -235.51246 -61.600436 -88.328107 -31.834573 -64.638629 -235.51246 0 1562400 -235.51524 -235.51524 0.25758518 -0.63554681 2.3545576 -0.94625526 -235.51524 0 1562500 -235.51526 -235.51526 0.71274078 0.97785404 0.47221154 0.68815676 -235.51526 0 1562600 -235.51526 -235.51526 0.033874364 0.022961934 0.066680287 0.01198087 -235.51526 0 1562700 -235.51526 -235.51526 0.010790908 0.01031632 0.012575129 0.0094812744 -235.51526 0 1562800 -235.51526 -235.51526 0.00023342595 0.00024119036 0.00019499941 0.00026408809 -235.51526 0 1562810 -235.51526 -235.51526 3.0635761e-05 2.7034942e-05 3.6686099e-05 2.8186242e-05 -235.51526 0 Loop time of 10.5759 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.512244568 -235.515256795 -235.515256795 Force two-norm initial, final = 0.854979 1.24129e-07 Force max component initial, final = 0.748951 7.99442e-08 Final line search alpha, max atom move = 1 7.99442e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2497 | 9.2497 | 9.2497 | 0.0 | 87.46 Neigh | 0.51694 | 0.51694 | 0.51694 | 0.0 | 4.89 Comm | 0.17868 | 0.17868 | 0.17868 | 0.0 | 1.69 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.01 Other | | 0.6288 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562810 -235.43659 -235.43659 80.293414 -147.33173 59.966463 328.24551 -235.43659 0 1562900 -235.43923 -235.43923 -5.9932048 11.772111 -15.297027 -14.454698 -235.43923 0 1563000 -235.43929 -235.43929 5.8695941 4.3615556 4.0873806 9.1598462 -235.43929 0 1563100 -235.4393 -235.4393 -0.71786338 -0.66037893 -1.1452824 -0.34792887 -235.4393 0 1563200 -235.4393 -235.4393 -0.34352771 -0.26717742 -0.59360698 -0.16979874 -235.4393 0 1563300 -235.4393 -235.4393 -0.16310905 -0.017677186 -0.47351698 0.0018670239 -235.4393 0 1563400 -235.4393 -235.4393 -0.037693706 -0.12924674 0.065290611 -0.04912499 -235.4393 0 1563500 -235.4393 -235.4393 0.032590993 0.039700319 0.011215439 0.046857221 -235.4393 0 1563600 -235.4393 -235.4393 0.0012737228 0.01641992 -0.033097427 0.020498675 -235.4393 0 1563700 -235.4393 -235.4393 -0.0004757098 -0.0048993455 0.004450164 -0.00097794792 -235.4393 0 1563800 -235.4393 -235.4393 -4.7056947e-05 -0.0055170155 0.006193584 -0.0008177394 -235.4393 0 1563900 -235.4393 -235.4393 0.0014169155 0.0026247402 0.0022699238 -0.00064391749 -235.4393 0 1564000 -235.4393 -235.4393 7.1161475e-06 1.6126691e-05 7.7140275e-06 -2.4922764e-06 -235.4393 0 1564100 -235.4393 -235.4393 -2.0805729e-09 1.8436433e-08 2.2376859e-08 -4.7055011e-08 -235.4393 0 1564200 -235.4393 -235.4393 5.366494e-09 6.3758715e-09 3.8407282e-09 5.8828822e-09 -235.4393 0 1564203 -235.4393 -235.4393 -1.4228219e-09 -2.5885578e-09 -3.7978978e-10 -1.3001181e-09 -235.4393 0 Loop time of 28.2871 on 1 procs for 1393 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436586847 -235.439298167 -235.439298167 Force two-norm initial, final = 0.81261 6.60409e-12 Force max component initial, final = 0.715386 5.64406e-12 Final line search alpha, max atom move = 1 5.64406e-12 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.026 | 25.026 | 25.026 | 0.0 | 88.47 Neigh | 1.1533 | 1.1533 | 1.1533 | 0.0 | 4.08 Comm | 0.49597 | 0.49597 | 0.49597 | 0.0 | 1.75 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.00 Modify | 0.0038297 | 0.0038297 | 0.0038297 | 0.0 | 0.01 Other | | 1.607 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564203 -235.36991 -235.36991 71.53977 -129.0435 51.199192 292.46361 -235.36991 0 1564300 -235.37202 -235.37202 -0.53018788 -0.83176276 1.5608491 -2.3196499 -235.37202 0 1564400 -235.37203 -235.37203 0.11847763 -0.73180915 0.38179759 0.70544445 -235.37203 0 1564500 -235.37203 -235.37203 -0.22938172 -0.15499151 -0.6179629 0.084809248 -235.37203 0 1564600 -235.37203 -235.37203 -0.15338845 -0.093549374 -0.11640127 -0.25021471 -235.37203 0 1564690 -235.37203 -235.37203 -0.00057797546 0.00039507437 -0.0016342911 -0.00049470969 -235.37203 0 Loop time of 10.1769 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369908033 -235.372033536 -235.372033536 Force two-norm initial, final = 0.721329 7.29728e-06 Force max component initial, final = 0.637546 3.56301e-06 Final line search alpha, max atom move = 1 3.56301e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6501 | 8.6501 | 8.6501 | 0.0 | 85.00 Neigh | 0.65426 | 0.65426 | 0.65426 | 0.0 | 6.43 Comm | 0.24747 | 0.24747 | 0.24747 | 0.0 | 2.43 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 0.6235 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43086 ave 43086 max 43086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43086 Ave neighs/atom = 371.431 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 : 1564690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564690 -235.31532 -235.31532 58.796482 -105.32091 41.122032 240.58832 -235.31532 0 1564700 -235.31645 -235.31645 -8.8533004 -8.2887604 -32.201047 13.929906 -235.31645 0 1564800 -235.31674 -235.31674 0.80393003 -2.2697407 1.8035067 2.8780242 -235.31674 0 1564900 -235.31676 -235.31676 -1.4640014 -5.6561499 1.8908942 -0.6267485 -235.31676 0 1565000 -235.31676 -235.31676 -0.031999038 -0.18340694 -0.28421523 0.37162506 -235.31676 0 1565100 -235.31676 -235.31676 -0.062423372 0.035387851 -0.26020939 0.037551423 -235.31676 0 1565200 -235.31676 -235.31676 -0.0082144877 0.028687248 -0.11889079 0.065560076 -235.31676 0 1565300 -235.31676 -235.31676 0.13597681 0.16073846 0.1185783 0.12861366 -235.31676 0 1565400 -235.31676 -235.31676 -0.001677965 -0.0083266966 -0.00013513913 0.0034279407 -235.31676 0 1565437 -235.31676 -235.31676 0.0027995418 0.0004624279 -0.0020834302 0.010019628 -235.31676 0 Loop time of 15.2243 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315321043 -235.31675849 -235.31675849 Force two-norm initial, final = 0.592401 3.49797e-05 Force max component initial, final = 0.524569 2.1845e-05 Final line search alpha, max atom move = 1 2.1845e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 87.90 Neigh | 0.71687 | 0.71687 | 0.71687 | 0.0 | 4.71 Comm | 0.46368 | 0.46368 | 0.46368 | 0.0 | 3.05 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.018357 | 0.018357 | 0.018357 | 0.0 | 0.12 Other | | 0.6425 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43086 ave 43086 max 43086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43086 Ave neighs/atom = 371.431 Neighbor list builds = 103 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 : 1565437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565437 -235.27491 -235.27491 42.741638 -78.627765 29.328014 177.52467 -235.27491 0 1565500 -235.27568 -235.27568 0.2433623 2.2509799 -2.0494597 0.52856671 -235.27568 0 1565600 -235.27571 -235.27571 0.1318754 0.4691079 -0.62807973 0.55459804 -235.27571 0 1565700 -235.27571 -235.27571 0.37122414 -0.12567895 -0.21538444 1.4547358 -235.27571 0 1565800 -235.27571 -235.27571 -0.0061288585 0.049121288 -0.048952128 -0.018555735 -235.27571 0 1565900 -235.27571 -235.27571 0.03115623 0.046746573 0.018592213 0.028129903 -235.27571 0 1566000 -235.27571 -235.27571 -0.0078517417 -0.0086193667 -0.0027145687 -0.01222129 -235.27571 0 1566100 -235.27571 -235.27571 -0.0064787827 -0.0076229829 -0.012205077 0.00039171162 -235.27571 0 1566200 -235.27571 -235.27571 0.001098145 0.0012187382 0.0020729409 2.7559555e-06 -235.27571 0 1566300 -235.27571 -235.27571 0.00081850888 0.00092396885 0.0014459583 8.5599516e-05 -235.27571 0 1566400 -235.27571 -235.27571 0.00074220331 0.00096772657 0.00077750478 0.00048137858 -235.27571 0 1566500 -235.27571 -235.27571 -0.00015558782 -0.00016028437 -0.00017199229 -0.00013448679 -235.27571 0 1566600 -235.27571 -235.27571 1.5181777e-08 -4.3181536e-07 -2.5751477e-07 7.3487546e-07 -235.27571 0 1566700 -235.27571 -235.27571 -6.1116224e-08 -3.6285438e-08 -6.4696654e-08 -8.2366579e-08 -235.27571 0 1566750 -235.27571 -235.27571 1.0486651e-09 1.2339084e-09 -1.0874506e-09 2.9995374e-09 -235.27571 0 Loop time of 25.9314 on 1 procs for 1313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.274913188 -235.275707025 -235.275707025 Force two-norm initial, final = 0.437731 9.71224e-12 Force max component initial, final = 0.387134 6.54097e-12 Final line search alpha, max atom move = 1 6.54097e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.38 | 23.38 | 23.38 | 0.0 | 90.16 Neigh | 0.54787 | 0.54787 | 0.54787 | 0.0 | 2.11 Comm | 0.48889 | 0.48889 | 0.48889 | 0.0 | 1.89 Output | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.00 Modify | 0.0037177 | 0.0037177 | 0.0037177 | 0.0 | 0.01 Other | | 1.51 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1566750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566750 -235.24996 -235.24996 26.667025 -48.329131 17.808437 110.52177 -235.24996 0 1566800 -235.25026 -235.25026 -5.4266015 -6.2212439 -2.9853972 -7.0731633 -235.25026 0 1566900 -235.25027 -235.25027 -1.040393 0.84868892 -0.98374176 -2.9861262 -235.25027 0 1567000 -235.25027 -235.25027 0.11833256 1.166014 -0.35538941 -0.45562691 -235.25027 0 1567100 -235.25027 -235.25027 -0.0033729295 0.19456902 -0.86515949 0.66047168 -235.25027 0 1567200 -235.25027 -235.25027 -0.17589051 -0.075488128 -0.31335426 -0.13882913 -235.25027 0 1567300 -235.25027 -235.25027 0.01076915 0.0067269004 -0.011114626 0.036695174 -235.25027 0 1567400 -235.25027 -235.25027 -0.011778536 -0.011088177 -0.011412416 -0.012835016 -235.25027 0 1567500 -235.25027 -235.25027 0.00057384348 0.00079722089 0.00081785007 0.00010645947 -235.25027 0 1567600 -235.25027 -235.25027 4.2945478e-06 2.6635015e-06 8.3849027e-06 1.8352391e-06 -235.25027 0 1567694 -235.25027 -235.25027 1.3388785e-08 3.0168877e-08 -5.3084495e-08 6.3081971e-08 -235.25027 0 Loop time of 18.558 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249960177 -235.250271053 -235.250271053 Force two-norm initial, final = 0.271901 1.91848e-10 Force max component initial, final = 0.241052 1.3758e-10 Final line search alpha, max atom move = 1 1.3758e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.846 | 16.846 | 16.846 | 0.0 | 90.77 Neigh | 0.23854 | 0.23854 | 0.23854 | 0.0 | 1.29 Comm | 0.35891 | 0.35891 | 0.35891 | 0.0 | 1.93 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.039107 | 0.039107 | 0.039107 | 0.0 | 0.21 Other | | 1.075 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1567694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567694 -235.24116 -235.24116 9.3199504 -17.600391 6.3043604 39.255881 -235.24116 0 1567700 -235.24119 -235.24119 -2.4480182 -1.6945667 -2.2010062 -3.4484818 -235.24119 0 1567800 -235.24121 -235.24121 -0.43375547 -0.39212838 -0.54743652 -0.36170151 -235.24121 0 1567900 -235.24121 -235.24121 0.37203385 0.15438163 -0.045959501 1.0076794 -235.24121 0 1568000 -235.24121 -235.24121 0.085860162 0.12093381 0.30425063 -0.16760396 -235.24121 0 1568100 -235.24121 -235.24121 0.020329513 0.037163722 0.042984908 -0.01916009 -235.24121 0 1568200 -235.24121 -235.24121 -0.0061611208 -0.00616762 -0.0052918202 -0.0070239222 -235.24121 0 1568246 -235.24121 -235.24121 0.0011657822 0.0011365366 0.0012428234 0.0011179867 -235.24121 0 Loop time of 10.7549 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.241162953 -235.241210474 -235.241210474 Force two-norm initial, final = 0.0973902 5.81443e-06 Force max component initial, final = 0.0856255 2.71091e-06 Final line search alpha, max atom move = 1 2.71091e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8716 | 9.8716 | 9.8716 | 0.0 | 91.79 Neigh | 0.13 | 0.13 | 0.13 | 0.0 | 1.21 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 1.17 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.017705 | 0.017705 | 0.017705 | 0.0 | 0.16 Other | | 0.6098 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568246 -235.24876 -235.24876 -8.4690363 13.739401 -5.3647724 -33.781738 -235.24876 0 1568300 -235.24879 -235.24879 0.5061351 0.42223105 0.38739837 0.70877588 -235.24879 0 1568400 -235.2488 -235.2488 -0.02542915 -0.16779472 0.026199742 0.065307525 -235.2488 0 1568500 -235.2488 -235.2488 0.048309576 0.054111411 0.18571895 -0.094901628 -235.2488 0 1568600 -235.2488 -235.2488 0.15980782 0.047788443 0.25801669 0.17361834 -235.2488 0 1568700 -235.2488 -235.2488 -0.023748429 -0.002444713 -0.022470751 -0.046329824 -235.2488 0 1568800 -235.2488 -235.2488 -0.06176965 -0.09669569 -0.053309965 -0.035303296 -235.2488 0 1568900 -235.2488 -235.2488 -0.0039853597 -0.0071354746 -0.013865935 0.0090453302 -235.2488 0 1569000 -235.2488 -235.2488 -0.00055329838 -0.00023793094 -0.00063293402 -0.00078903016 -235.2488 0 1569100 -235.2488 -235.2488 -2.4069331e-06 -1.5519121e-07 -5.4360578e-06 -1.6295503e-06 -235.2488 0 1569149 -235.2488 -235.2488 1.2489471e-06 1.4794529e-06 1.1615191e-06 1.1058694e-06 -235.2488 0 Loop time of 17.622 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 = -235.248759874 -235.248796642 -235.248796642 Force two-norm initial, final = 0.0826496 4.86912e-09 Force max component initial, final = 0.0736873 3.22696e-09 Final line search alpha, max atom move = 1 3.22696e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.924 | 15.924 | 15.924 | 0.0 | 90.37 Neigh | 0.21243 | 0.21243 | 0.21243 | 0.0 | 1.21 Comm | 0.36969 | 0.36969 | 0.36969 | 0.0 | 2.10 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0025883 | 0.0025883 | 0.0025883 | 0.0 | 0.01 Other | | 1.112 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1569149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569149 -235.27251 -235.27251 -24.883256 44.315255 -16.884482 -102.08054 -235.27251 0 1569200 -235.27277 -235.27277 0.35559307 1.2171948 -0.073742664 -0.076672891 -235.27277 0 1569300 -235.27279 -235.27279 0.031392188 -0.19932646 0.11290666 0.18059637 -235.27279 0 1569400 -235.27279 -235.27279 0.16409069 -0.082486562 0.268112 0.30664664 -235.27279 0 1569500 -235.27279 -235.27279 -0.021629762 -0.036539308 -0.015901702 -0.012448275 -235.27279 0 1569600 -235.27279 -235.27279 -0.062959449 -0.075490961 -0.089578164 -0.023809221 -235.27279 0 1569700 -235.27279 -235.27279 0.031909418 0.016298238 0.020628217 0.058801799 -235.27279 0 1569800 -235.27279 -235.27279 -0.002337201 -0.0036910893 -9.7304481e-05 -0.0032232091 -235.27279 0 1569838 -235.27279 -235.27279 0.010670823 0.02621577 0.014928013 -0.009131313 -235.27279 0 Loop time of 13.5632 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272514071 -235.272787712 -235.272787712 Force two-norm initial, final = 0.251004 7.43755e-05 Force max component initial, final = 0.22266 5.71749e-05 Final line search alpha, max atom move = 1 5.71749e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 90.65 Neigh | 0.25636 | 0.25636 | 0.25636 | 0.0 | 1.89 Comm | 0.35466 | 0.35466 | 0.35466 | 0.0 | 2.61 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.01 Other | | 0.6554 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569838 -235.31177 -235.31177 -40.753147 72.68883 -27.573966 -167.37431 -235.31177 0 1569900 -235.31248 -235.31248 -1.3244607 -1.5440299 -0.83430292 -1.5950493 -235.31248 0 1570000 -235.31249 -235.31249 0.24384615 0.26987477 0.56744022 -0.10577654 -235.31249 0 1570100 -235.31249 -235.31249 0.027782323 0.091443947 0.22693552 -0.2350325 -235.31249 0 1570200 -235.31249 -235.31249 0.072447326 -0.010512907 0.022526563 0.20532832 -235.31249 0 1570300 -235.31249 -235.31249 -0.094983612 -0.0041862773 -0.076594311 -0.20417025 -235.31249 0 1570381 -235.31249 -235.31249 -0.0066811468 -0.024592951 0.018379998 -0.013830488 -235.31249 0 Loop time of 10.945 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311765616 -235.312491787 -235.312491787 Force two-norm initial, final = 0.411316 7.68691e-05 Force max component initial, final = 0.365052 5.3626e-05 Final line search alpha, max atom move = 1 5.3626e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5409 | 9.5409 | 9.5409 | 0.0 | 87.17 Neigh | 0.46267 | 0.46267 | 0.46267 | 0.0 | 4.23 Comm | 0.27646 | 0.27646 | 0.27646 | 0.0 | 2.53 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.01 Other | | 0.6632 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1570381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570381 -235.36523 -235.36523 -55.896296 97.590106 -38.538092 -226.7409 -235.36523 0 1570400 -235.36639 -235.36639 -9.2672426 -3.0116376 -16.015191 -8.7748991 -235.36639 0 1570500 -235.36656 -235.36656 -6.0949755 -10.642918 -6.5743017 -1.0677068 -235.36656 0 1570600 -235.36657 -235.36657 0.21941106 0.047288516 -0.05788858 0.66883325 -235.36657 0 1570700 -235.36657 -235.36657 0.057919855 0.078534725 0.080373498 0.014851342 -235.36657 0 1570800 -235.36657 -235.36657 -0.014535078 -0.12393139 0.11136196 -0.031035808 -235.36657 0 1570900 -235.36657 -235.36657 0.0015243914 -0.010918512 0.011897426 0.0035942609 -235.36657 0 1571000 -235.36657 -235.36657 -8.3408437e-05 -0.0027030068 0.0013358199 0.0011169616 -235.36657 0 1571100 -235.36657 -235.36657 0.0046145142 0.0076691232 0.0029156918 0.0032587276 -235.36657 0 1571200 -235.36657 -235.36657 0.0010852457 0.0015461563 0.0016485666 6.101416e-05 -235.36657 0 1571300 -235.36657 -235.36657 0.00015081962 0.00014546319 -8.5582088e-05 0.00039257775 -235.36657 0 1571400 -235.36657 -235.36657 1.465107e-05 -1.3936984e-05 6.3686507e-05 -5.7963119e-06 -235.36657 0 1571500 -235.36657 -235.36657 1.3134911e-06 4.1387357e-06 1.5538588e-06 -1.7521213e-06 -235.36657 0 1571523 -235.36657 -235.36657 1.8578417e-08 1.9660561e-09 6.2647475e-09 4.7504449e-08 -235.36657 0 Loop time of 22.6239 on 1 procs for 1142 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36523445 -235.366568729 -235.366568729 Force two-norm initial, final = 0.556667 1.74889e-10 Force max component initial, final = 0.494467 1.03602e-10 Final line search alpha, max atom move = 1 1.03602e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.341 | 20.341 | 20.341 | 0.0 | 89.91 Neigh | 0.59156 | 0.59156 | 0.59156 | 0.0 | 2.61 Comm | 0.43454 | 0.43454 | 0.43454 | 0.0 | 1.92 Output | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.00 Modify | 0.019507 | 0.019507 | 0.019507 | 0.0 | 0.09 Other | | 1.237 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571523 -235.43089 -235.43089 -67.346809 120.11723 -47.946996 -274.21066 -235.43089 0 1571600 -235.43281 -235.43281 0.086156592 -27.49522 7.3799585 20.373732 -235.43281 0 1571700 -235.43288 -235.43288 -0.13018627 -0.5595359 0.032633412 0.13634369 -235.43288 0 1571800 -235.43288 -235.43288 0.053895251 0.15823013 -0.014880557 0.018336179 -235.43288 0 1571900 -235.43288 -235.43288 0.061220253 -0.13013115 -0.022082459 0.33587437 -235.43288 0 1572000 -235.43288 -235.43288 -0.0073370565 -0.026769715 -0.006871789 0.011630335 -235.43288 0 1572100 -235.43288 -235.43288 0.001086566 0.00067872588 0.0010562414 0.0015247307 -235.43288 0 1572179 -235.43288 -235.43288 -0.0019525995 -0.0023726281 -0.001446269 -0.0020389015 -235.43288 0 Loop time of 13.6435 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430894087 -235.432881007 -235.432881007 Force two-norm initial, final = 0.675435 7.61603e-06 Force max component initial, final = 0.597885 5.1713e-06 Final line search alpha, max atom move = 1 5.1713e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.851 | 11.851 | 11.851 | 0.0 | 86.86 Neigh | 0.81307 | 0.81307 | 0.81307 | 0.0 | 5.96 Comm | 0.24341 | 0.24341 | 0.24341 | 0.0 | 1.78 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0022302 | 0.0022302 | 0.0022302 | 0.0 | 0.02 Other | | 0.7338 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1572179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572179 -235.50569 -235.50569 -75.638691 137.06606 -56.057675 -307.92446 -235.50569 0 1572200 -235.50798 -235.50798 -3.0751284 6.6995062 -10.995977 -4.9289148 -235.50798 0 1572300 -235.50823 -235.50823 -1.1939881 0.098536923 -2.0316002 -1.648901 -235.50823 0 1572400 -235.50825 -235.50825 -0.43635369 -1.2106577 -0.17056735 0.072164004 -235.50825 0 1572500 -235.50825 -235.50825 0.3672468 0.17187665 0.049886918 0.87997685 -235.50825 0 1572600 -235.50825 -235.50825 0.20897051 0.42112502 -0.16073417 0.36652069 -235.50825 0 1572700 -235.50825 -235.50825 -0.010989007 0.087655731 -0.090567159 -0.030055593 -235.50825 0 1572800 -235.50825 -235.50825 0.022142233 0.10947345 -0.043962542 0.00091579533 -235.50825 0 1572853 -235.50825 -235.50825 -0.0088083508 -0.0031517195 -0.032737743 0.0094644103 -235.50825 0 Loop time of 13.8627 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.505693392 -235.508246161 -235.508246161 Force two-norm initial, final = 0.761095 8.71709e-05 Force max component initial, final = 0.671259 7.13585e-05 Final line search alpha, max atom move = 1 7.13585e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 86.58 Neigh | 0.86459 | 0.86459 | 0.86459 | 0.0 | 6.24 Comm | 0.24742 | 0.24742 | 0.24742 | 0.0 | 1.78 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.018234 | 0.018234 | 0.018234 | 0.0 | 0.13 Other | | 0.7302 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1572853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572853 -235.5853 -235.5853 -78.716613 147.52115 -62.002247 -321.66875 -235.5853 0 1572900 -235.58797 -235.58797 -4.0570604 -33.647032 0.97159239 20.504259 -235.58797 0 1573000 -235.58815 -235.58815 -0.41927488 -0.18465788 -0.50090684 -0.57225992 -235.58815 0 1573100 -235.58815 -235.58815 -0.14340471 -0.26584798 0.19574569 -0.36011185 -235.58815 0 1573200 -235.58815 -235.58815 -0.066302264 0.050593208 -0.08667422 -0.16282578 -235.58815 0 1573300 -235.58815 -235.58815 0.019637238 0.01986139 -0.027112547 0.066162871 -235.58815 0 1573400 -235.58815 -235.58815 0.01591018 -0.044831882 -0.027408466 0.11997089 -235.58815 0 1573500 -235.58815 -235.58815 0.0094795347 0.029602824 -0.012294419 0.011130199 -235.58815 0 1573600 -235.58815 -235.58815 -0.0019754331 -0.0011125394 -0.003405604 -0.001408156 -235.58815 0 1573700 -235.58815 -235.58815 0.013972723 0.022587413 0.0077733023 0.011557452 -235.58815 0 1573800 -235.58815 -235.58815 5.2773293e-05 -0.00032230127 0.00044041791 4.0203237e-05 -235.58815 0 1573868 -235.58815 -235.58815 2.5788539e-05 -0.0003705728 0.00043164231 1.6296105e-05 -235.58815 0 Loop time of 20.426 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.58529602 -235.588152373 -235.588152373 Force two-norm initial, final = 0.80019 1.25045e-06 Force max component initial, final = 0.701063 9.40653e-07 Final line search alpha, max atom move = 1 9.40653e-07 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 88.64 Neigh | 0.67777 | 0.67777 | 0.67777 | 0.0 | 3.32 Comm | 0.55832 | 0.55832 | 0.55832 | 0.0 | 2.73 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.039388 | 0.039388 | 0.039388 | 0.0 | 0.19 Other | | 1.045 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1573868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573868 -235.66386 -235.66386 -77.100421 147.81179 -65.603801 -313.50925 -235.66386 0 1573900 -235.66632 -235.66632 7.2169121 19.481961 -6.4566124 8.6253882 -235.66632 0 1574000 -235.6666 -235.6666 4.4001928 2.9133692 3.5700148 6.7171943 -235.6666 0 1574100 -235.66662 -235.66662 -0.21223353 -0.17072512 -2.270788 1.8048125 -235.66662 0 1574200 -235.66662 -235.66662 0.14851321 -0.042618457 0.4021811 0.085976987 -235.66662 0 1574300 -235.66662 -235.66662 0.0096997594 0.0024806901 -0.0329016 0.059520188 -235.66662 0 1574400 -235.66662 -235.66662 -0.064176995 -0.065010585 -0.054375273 -0.073145129 -235.66662 0 1574500 -235.66662 -235.66662 -0.053231333 -0.070680929 -0.1002633 0.011250228 -235.66662 0 1574600 -235.66662 -235.66662 -0.016059185 -0.012591729 -0.0090081057 -0.026577721 -235.66662 0 1574700 -235.66662 -235.66662 -6.8093914e-05 -0.0088920844 0.0030221621 0.0056656406 -235.66662 0 1574800 -235.66662 -235.66662 0.0023616189 0.00055896415 -0.00022866974 0.0067545623 -235.66662 0 1574900 -235.66662 -235.66662 0.001679089 0.003445744 0.00084161437 0.00074990851 -235.66662 0 1575000 -235.66662 -235.66662 -6.5933369e-07 -9.2406344e-07 -1.185173e-06 1.3123538e-07 -235.66662 0 1575100 -235.66662 -235.66662 6.8184553e-09 4.2797621e-08 4.9102782e-08 -7.1445038e-08 -235.66662 0 1575186 -235.66662 -235.66662 2.8145837e-10 3.2757452e-10 -7.0145605e-11 5.8694621e-10 -235.66662 0 Loop time of 26.371 on 1 procs for 1318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.66385806 -235.666618614 -235.666618614 Force two-norm initial, final = 0.785438 3.29889e-12 Force max component initial, final = 0.683124 1.2791e-12 Final line search alpha, max atom move = 1 1.2791e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.679 | 23.679 | 23.679 | 0.0 | 89.79 Neigh | 0.86223 | 0.86223 | 0.86223 | 0.0 | 3.27 Comm | 0.49715 | 0.49715 | 0.49715 | 0.0 | 1.89 Output | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.00 Modify | 0.020002 | 0.020002 | 0.020002 | 0.0 | 0.08 Other | | 1.312 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575186 -235.73408 -235.73408 -68.029058 137.81537 -65.834875 -276.06766 -235.73408 0 1575200 -235.73584 -235.73584 -68.507958 -105.74373 -33.975869 -65.804279 -235.73584 0 1575300 -235.73626 -235.73626 -0.59204374 2.5963081 -3.9721397 -0.40029955 -235.73626 0 1575400 -235.73628 -235.73628 -0.17991235 -0.18897834 -0.10173074 -0.24902796 -235.73628 0 1575500 -235.73628 -235.73628 0.089922262 0.29549397 0.12126232 -0.1469895 -235.73628 0 1575600 -235.73628 -235.73628 0.012489967 0.14864306 -0.077959708 -0.033213453 -235.73628 0 1575700 -235.73628 -235.73628 -0.0032988376 -0.15640361 -0.0031006644 0.14960776 -235.73628 0 1575800 -235.73628 -235.73628 0.0041511395 -0.01129614 -0.037455845 0.061205403 -235.73628 0 1575900 -235.73628 -235.73628 0.008994555 0.019525613 0.004041011 0.0034170416 -235.73628 0 1576000 -235.73628 -235.73628 0.016536929 0.021197129 0.024995059 0.0034185988 -235.73628 0 1576100 -235.73628 -235.73628 -0.0032592565 -0.016109875 0.011328679 -0.0049965735 -235.73628 0 1576200 -235.73628 -235.73628 -0.0091467943 -0.023050549 -0.0021639025 -0.0022259318 -235.73628 0 1576246 -235.73628 -235.73628 0.0023539573 0.016892883 -0.015259641 0.0054286295 -235.73628 0 Loop time of 21.1797 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.734083343 -235.73627761 -235.73627761 Force two-norm initial, final = 0.702184 5.19988e-05 Force max component initial, final = 0.601409 3.67841e-05 Final line search alpha, max atom move = 1 3.67841e-05 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.834 | 18.834 | 18.834 | 0.0 | 88.92 Neigh | 0.59449 | 0.59449 | 0.59449 | 0.0 | 2.81 Comm | 0.44172 | 0.44172 | 0.44172 | 0.0 | 2.09 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.0031712 | 0.0031712 | 0.0031712 | 0.0 | 0.01 Other | | 1.306 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1576246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576246 -235.78777 -235.78777 -51.716641 115.61321 -61.621746 -209.14138 -235.78777 0 1576300 -235.78901 -235.78901 -3.6409647 3.9780224 -12.132621 -2.7682955 -235.78901 0 1576400 -235.78906 -235.78906 0.59691288 0.78065343 0.92825257 0.081832644 -235.78906 0 1576500 -235.78906 -235.78906 0.42265531 -0.13244459 0.35644832 1.0439622 -235.78906 0 1576600 -235.78906 -235.78906 0.22314603 0.12615812 0.46102929 0.082250692 -235.78906 0 1576700 -235.78906 -235.78906 0.043163561 0.28283559 0.15997277 -0.31331768 -235.78906 0 1576800 -235.78906 -235.78906 -0.17418699 -0.073389485 -0.14863224 -0.30053924 -235.78906 0 1576900 -235.78906 -235.78906 -0.037310766 -0.018248636 -0.031962827 -0.061720835 -235.78906 0 1577000 -235.78906 -235.78906 0.00069046 0.0049776662 0.0057077686 -0.0086140548 -235.78906 0 1577100 -235.78906 -235.78906 -2.4958125e-05 4.2281781e-05 -7.1247328e-05 -4.5908828e-05 -235.78906 0 1577200 -235.78906 -235.78906 1.1765864e-05 4.4552588e-06 9.8326949e-06 2.1009638e-05 -235.78906 0 1577300 -235.78906 -235.78906 -5.4043666e-08 1.732466e-07 -1.2186296e-07 -2.1351464e-07 -235.78906 0 1577400 -235.78906 -235.78906 -5.9786608e-09 -2.8003064e-08 1.0506011e-09 9.0164804e-09 -235.78906 0 1577463 -235.78906 -235.78906 3.6272074e-09 2.0445742e-09 2.5766232e-10 8.5793858e-09 -235.78906 0 Loop time of 24.1567 on 1 procs for 1217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.787767932 -235.789061536 -235.789061536 Force two-norm initial, final = 0.548684 2.57927e-11 Force max component initial, final = 0.455527 1.86885e-11 Final line search alpha, max atom move = 1 1.86885e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.436 | 21.436 | 21.436 | 0.0 | 88.74 Neigh | 0.68577 | 0.68577 | 0.68577 | 0.0 | 2.84 Comm | 0.51549 | 0.51549 | 0.51549 | 0.0 | 2.13 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.0032682 | 0.0032682 | 0.0032682 | 0.0 | 0.01 Other | | 1.515 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577463 -235.81711 -235.81711 -27.513005 83.1715 -52.655061 -113.05545 -235.81711 0 1577500 -235.8175 -235.8175 3.8283611 3.4315347 5.224237 2.8293117 -235.8175 0 1577600 -235.81752 -235.81752 -1.7570138 -1.474995 -0.38340031 -3.412646 -235.81752 0 1577700 -235.81753 -235.81753 -0.042799599 -0.36638824 0.10780224 0.1301872 -235.81753 0 1577800 -235.81753 -235.81753 0.0048741666 -0.13783447 0.066388522 0.086068447 -235.81753 0 1577900 -235.81753 -235.81753 0.028545018 0.026396765 0.063018148 -0.0037798597 -235.81753 0 1578000 -235.81753 -235.81753 0.023840316 0.037124595 0.035481944 -0.0010855919 -235.81753 0 1578100 -235.81753 -235.81753 0.0020027629 0.028668301 0.00094997945 -0.023609992 -235.81753 0 1578200 -235.81753 -235.81753 -0.0008719523 0.0029874981 -0.0032884368 -0.0023149182 -235.81753 0 1578300 -235.81753 -235.81753 0.00012795798 0.00017836424 7.3630934e-05 0.00013187877 -235.81753 0 1578400 -235.81753 -235.81753 1.4781851e-08 1.6574858e-08 -2.4004846e-08 5.1775542e-08 -235.81753 0 1578477 -235.81753 -235.81753 -3.0463161e-08 -5.5481054e-08 -2.5623494e-08 -1.0284934e-08 -235.81753 0 Loop time of 20.3166 on 1 procs for 1014 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.817113867 -235.817528434 -235.817528434 Force two-norm initial, final = 0.33227 1.35984e-10 Force max component initial, final = 0.24621 1.20797e-10 Final line search alpha, max atom move = 1 1.20797e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 88.75 Neigh | 0.69764 | 0.69764 | 0.69764 | 0.0 | 3.43 Comm | 0.43454 | 0.43454 | 0.43454 | 0.0 | 2.14 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.019289 | 0.019289 | 0.019289 | 0.0 | 0.09 Other | | 1.133 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1578477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578477 -235.81654 -235.81654 0.68472112 40.128786 -40.442648 2.3680248 -235.81654 0 1578500 -235.81657 -235.81657 1.2111136 1.2540412 1.2781553 1.1011441 -235.81657 0 1578600 -235.81658 -235.81658 -0.043182617 -0.49328356 -1.0359178 1.3996535 -235.81658 0 1578700 -235.81658 -235.81658 -0.35664671 -0.43154864 -0.25475603 -0.38363545 -235.81658 0 1578800 -235.81658 -235.81658 0.0053664174 -0.098143679 -0.29181135 0.40605429 -235.81658 0 1578900 -235.81658 -235.81658 0.024715433 0.16638394 0.13203334 -0.22427099 -235.81658 0 1579000 -235.81658 -235.81658 -0.13778522 -0.16104937 -0.25992969 0.0076233926 -235.81658 0 1579100 -235.81658 -235.81658 -0.006994635 -0.0034254828 0.0066008178 -0.02415924 -235.81658 0 1579200 -235.81658 -235.81658 -3.1933935e-05 -0.00040774969 0.00016692321 0.00014502467 -235.81658 0 1579300 -235.81658 -235.81658 -6.0523253e-09 1.4841407e-07 -1.69605e-07 3.0339501e-09 -235.81658 0 1579400 -235.81658 -235.81658 1.007734e-09 -2.1793873e-09 -7.5470067e-09 1.2749596e-08 -235.81658 0 1579459 -235.81658 -235.81658 -5.9019215e-10 3.4979491e-10 -1.7217169e-09 -3.9865443e-10 -235.81658 0 Loop time of 18.9517 on 1 procs for 982 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.816538233 -235.816578387 -235.816578387 Force two-norm initial, final = 0.125538 7.50824e-12 Force max component initial, final = 0.0880689 3.74953e-12 Final line search alpha, max atom move = 1 3.74953e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 90.47 Neigh | 0.094524 | 0.094524 | 0.094524 | 0.0 | 0.50 Comm | 0.45048 | 0.45048 | 0.45048 | 0.0 | 2.38 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.00 Modify | 0.0025735 | 0.0025735 | 0.0025735 | 0.0 | 0.01 Other | | 1.259 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1579459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579459 -235.78449 -235.78449 32.522691 -5.7684626 -24.706957 128.04349 -235.78449 0 1579500 -235.78494 -235.78494 -2.5658462 1.9731979 -0.26599352 -9.4047429 -235.78494 0 1579600 -235.78497 -235.78497 -0.19182796 -0.79093408 0.56407272 -0.34862251 -235.78497 0 1579700 -235.78497 -235.78497 0.10090414 0.24298466 -0.071219856 0.13094763 -235.78497 0 1579800 -235.78497 -235.78497 0.0038427987 -0.2491177 -0.042884522 0.30353062 -235.78497 0 1579900 -235.78497 -235.78497 0.026054261 0.04943587 0.029174087 -0.00044717288 -235.78497 0 1580000 -235.78497 -235.78497 0.0033586448 0.011121254 -0.042362575 0.041317255 -235.78497 0 1580100 -235.78497 -235.78497 -0.0079750456 0.014001167 0.042399552 -0.080325857 -235.78497 0 1580200 -235.78497 -235.78497 -0.016389536 -0.033650587 -0.045790838 0.030272818 -235.78497 0 1580300 -235.78497 -235.78497 -0.00021581234 -0.00063189627 -5.1754355e-06 -1.0365323e-05 -235.78497 0 1580400 -235.78497 -235.78497 -2.3010318e-05 -2.4361068e-05 -0.00014055486 9.588497e-05 -235.78497 0 1580500 -235.78497 -235.78497 -2.0704121e-07 -5.3868786e-07 -1.8763486e-07 1.0519909e-07 -235.78497 0 1580600 -235.78497 -235.78497 -3.8962407e-08 -6.2945901e-08 -1.3563146e-08 -4.0378174e-08 -235.78497 0 1580680 -235.78497 -235.78497 -3.9596144e-10 -1.05078e-09 1.3105446e-09 -1.4476489e-09 -235.78497 0 Loop time of 23.8704 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.784490409 -235.784970592 -235.784970592 Force two-norm initial, final = 0.292685 6.17821e-12 Force max component initial, final = 0.278831 3.15225e-12 Final line search alpha, max atom move = 1 3.15225e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.658 | 21.658 | 21.658 | 0.0 | 90.73 Neigh | 0.3102 | 0.3102 | 0.3102 | 0.0 | 1.30 Comm | 0.57101 | 0.57101 | 0.57101 | 0.0 | 2.39 Output | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.00 Modify | 0.01953 | 0.01953 | 0.01953 | 0.0 | 0.08 Other | | 1.311 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1580680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580680 -235.72411 -235.72411 60.566161 -52.235829 -9.6888448 243.62316 -235.72411 0 1580700 -235.7255 -235.7255 -4.0274806 21.24275 -11.623218 -21.701974 -235.7255 0 1580800 -235.72573 -235.72573 -0.083406382 0.2077713 -0.60338788 0.14539744 -235.72573 0 1580900 -235.72573 -235.72573 0.25415357 1.6501925 -0.040341639 -0.84739015 -235.72573 0 1581000 -235.72573 -235.72573 -0.35329641 -0.2125552 -0.2975043 -0.54982974 -235.72573 0 1581100 -235.72573 -235.72573 0.0071363597 0.027186999 0.016329308 -0.022107228 -235.72573 0 1581200 -235.72573 -235.72573 0.0088979442 0.019699402 0.015975317 -0.0089808861 -235.72573 0 1581300 -235.72573 -235.72573 0.020443949 0.030700424 0.020755726 0.0098756965 -235.72573 0 1581400 -235.72573 -235.72573 4.7312389e-05 -0.0021574379 -0.0024474311 0.0047468061 -235.72573 0 1581485 -235.72573 -235.72573 0.00072908216 0.00023018478 0.0011871604 0.00076990127 -235.72573 0 Loop time of 16.2283 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.724108325 -235.725732574 -235.725732574 Force two-norm initial, final = 0.558214 3.13324e-06 Force max component initial, final = 0.530564 2.58575e-06 Final line search alpha, max atom move = 1 2.58575e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.346 | 14.346 | 14.346 | 0.0 | 88.40 Neigh | 0.55629 | 0.55629 | 0.55629 | 0.0 | 3.43 Comm | 0.45908 | 0.45908 | 0.45908 | 0.0 | 2.83 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.018617 | 0.018617 | 0.018617 | 0.0 | 0.11 Other | | 0.8475 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 88 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 : 1581485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581485 -235.64221 -235.64221 84.06698 -91.155259 4.4951972 338.861 -235.64221 0 1581500 -235.64471 -235.64471 -32.571558 -3.8051903 -39.943077 -53.966406 -235.64471 0 1581600 -235.64521 -235.64521 -1.0586909 6.9580906 -10.034064 -0.10009923 -235.64521 0 1581700 -235.64523 -235.64523 -0.034605888 -0.40194764 0.55319414 -0.25506417 -235.64523 0 1581800 -235.64523 -235.64523 0.081776276 0.023830097 0.15047859 0.071020145 -235.64523 0 1581900 -235.64523 -235.64523 -0.12095436 -0.12947089 -0.098273707 -0.13511848 -235.64523 0 1582000 -235.64523 -235.64523 0.0022142811 0.002993154 0.0025109377 0.0011387517 -235.64523 0 1582021 -235.64523 -235.64523 -0.00015193544 0.0014942635 -0.001119129 -0.00083094079 -235.64523 0 Loop time of 11.1403 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.642212431 -235.645229421 -235.645229421 Force two-norm initial, final = 0.784697 6.92376e-06 Force max component initial, final = 0.738087 3.25608e-06 Final line search alpha, max atom move = 1 3.25608e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5027 | 9.5027 | 9.5027 | 0.0 | 85.30 Neigh | 0.74424 | 0.74424 | 0.74424 | 0.0 | 6.68 Comm | 0.31335 | 0.31335 | 0.31335 | 0.0 | 2.81 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.017879 | 0.017879 | 0.017879 | 0.0 | 0.16 Other | | 0.5618 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 104 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 : 1582021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582021 -235.54733 -235.54733 98.812251 -120.02097 14.627203 401.83052 -235.54733 0 1582100 -235.55133 -235.55133 1.361974 7.5886095 -4.8656077 1.3629201 -235.55133 0 1582200 -235.55144 -235.55144 0.38837805 -0.77932454 -0.63725484 2.5817135 -235.55144 0 1582300 -235.55145 -235.55145 1.5173303 3.561837 -0.15779356 1.1479476 -235.55145 0 1582400 -235.55145 -235.55145 0.13677935 0.20703397 0.14114315 0.062160936 -235.55145 0 1582500 -235.55145 -235.55145 0.25831359 0.15047069 0.51715654 0.10731352 -235.55145 0 1582600 -235.55145 -235.55145 0.094678828 0.020982582 -0.032949724 0.29600363 -235.55145 0 1582700 -235.55145 -235.55145 0.070750302 0.074602544 0.20646181 -0.068813443 -235.55145 0 1582800 -235.55145 -235.55145 -0.014923433 -0.0087223234 -0.011379075 -0.024668899 -235.55145 0 1582900 -235.55145 -235.55145 4.4560952e-05 -0.00010782535 -5.2318944e-05 0.00029382715 -235.55145 0 1583000 -235.55145 -235.55145 -3.5314433e-06 -3.7537046e-05 6.9652915e-05 -4.2710198e-05 -235.55145 0 1583100 -235.55145 -235.55145 -1.6918598e-06 -1.629391e-06 -1.6705574e-06 -1.7756309e-06 -235.55145 0 1583200 -235.55145 -235.55145 3.7732066e-09 3.819412e-09 6.9196333e-09 5.8057465e-10 -235.55145 0 1583300 -235.55145 -235.55145 1.1665544e-09 8.0721693e-10 1.2372935e-09 1.4551526e-09 -235.55145 0 1583318 -235.55145 -235.55145 -6.7625128e-10 1.3151179e-09 -3.005636e-09 -3.3823573e-10 -235.55145 0 Loop time of 25.8479 on 1 procs for 1297 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.547333555 -235.551452851 -235.551452851 Force two-norm initial, final = 0.937702 7.25344e-12 Force max component initial, final = 0.875434 6.54929e-12 Final line search alpha, max atom move = 1 6.54929e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.365 | 23.365 | 23.365 | 0.0 | 90.39 Neigh | 0.63566 | 0.63566 | 0.63566 | 0.0 | 2.46 Comm | 0.48253 | 0.48253 | 0.48253 | 0.0 | 1.87 Output | 0.016952 | 0.016952 | 0.016952 | 0.0 | 0.07 Modify | 0.020058 | 0.020058 | 0.020058 | 0.0 | 0.08 Other | | 1.328 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1583318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583318 -235.44771 -235.44771 105.5154 -136.74118 21.26491 432.02246 -235.44771 0 1583400 -235.45223 -235.45223 -14.226141 -26.714199 -44.792306 28.828082 -235.45223 0 1583500 -235.45235 -235.45235 0.94257383 2.405085 1.7923537 -1.3697172 -235.45235 0 1583600 -235.45235 -235.45235 0.38602323 0.55652619 0.39541384 0.20612966 -235.45235 0 1583700 -235.45235 -235.45235 -0.18357235 -0.28541558 -0.12793826 -0.1373632 -235.45235 0 1583800 -235.45235 -235.45235 -0.0060195468 -0.0039653625 -0.0061707214 -0.0079225563 -235.45235 0 1583900 -235.45235 -235.45235 0.00084699195 0.0010208453 0.0016452307 -0.00012510019 -235.45235 0 Loop time of 11.8856 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 = -235.447713273 -235.452349343 -235.452349343 Force two-norm initial, final = 1.01323 4.89932e-06 Force max component initial, final = 0.941458 3.58596e-06 Final line search alpha, max atom move = 1 3.58596e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.472 | 10.472 | 10.472 | 0.0 | 88.10 Neigh | 0.60799 | 0.60799 | 0.60799 | 0.0 | 5.12 Comm | 0.21681 | 0.21681 | 0.21681 | 0.0 | 1.82 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.01 Other | | 0.5871 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1583900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583900 -235.50142 -235.50142 -50.771248 -2.0459341 56.055886 -206.32369 -235.50142 0 1584000 -235.50254 -235.50254 0.28700581 0.47716251 -0.043665391 0.42752031 -235.50254 0 1584100 -235.50254 -235.50254 -0.22248993 -0.044435264 -0.65523927 0.032204742 -235.50254 0 1584200 -235.50254 -235.50254 -0.25103632 -0.086213051 -0.46740126 -0.19949465 -235.50254 0 1584300 -235.50254 -235.50254 -0.0036594235 -0.023724836 0.010631501 0.0021150647 -235.50254 0 1584400 -235.50254 -235.50254 0.00035947927 -0.0052224041 0.017795598 -0.011494756 -235.50254 0 1584500 -235.50254 -235.50254 -0.00032382467 0.0015733816 -0.0012737571 -0.0012710986 -235.50254 0 1584600 -235.50254 -235.50254 6.1166943e-05 0.00011100249 -4.4389459e-05 0.0001168878 -235.50254 0 1584700 -235.50254 -235.50254 7.3572264e-08 -5.4997852e-08 5.3397536e-08 2.2231711e-07 -235.50254 0 1584800 -235.50254 -235.50254 2.3480636e-09 4.5726527e-09 3.0328418e-09 -5.613037e-10 -235.50254 0 1584900 -235.50254 -235.50254 1.5725637e-09 8.3061822e-10 1.4851486e-09 2.4019244e-09 -235.50254 0 Loop time of 19.8254 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.501419554 -235.502544882 -235.502544882 Force two-norm initial, final = 0.477802 6.99582e-12 Force max component initial, final = 0.449749 5.23612e-12 Final line search alpha, max atom move = 1 5.23612e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.812 | 17.812 | 17.812 | 0.0 | 89.84 Neigh | 0.45992 | 0.45992 | 0.45992 | 0.0 | 2.32 Comm | 0.46708 | 0.46708 | 0.46708 | 0.0 | 2.36 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.019098 | 0.019098 | 0.019098 | 0.0 | 0.10 Other | | 1.067 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584900 -235.40538 -235.40538 99.97717 -145.06237 36.774698 408.21918 -235.40538 0 1585000 -235.40946 -235.40946 -0.54369407 -1.3522023 -2.2398993 1.9610194 -235.40946 0 1585100 -235.40948 -235.40948 -0.7627315 -0.13400346 -0.94496535 -1.2092257 -235.40948 0 1585200 -235.40948 -235.40948 0.35441994 0.14498763 0.22108177 0.69719041 -235.40948 0 1585300 -235.40948 -235.40948 0.36549936 0.92005586 -0.078292761 0.25473499 -235.40948 0 1585400 -235.40948 -235.40948 -0.005185319 -0.017646605 0.017472225 -0.015381578 -235.40948 0 1585497 -235.40948 -235.40948 0.0019433505 0.002241061 -6.5564202e-06 0.003595547 -235.40948 0 Loop time of 12.3434 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 = -235.405376647 -235.409484148 -235.409484148 Force two-norm initial, final = 0.970314 9.45974e-06 Force max component initial, final = 0.889713 7.83551e-06 Final line search alpha, max atom move = 1 7.83551e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 85.76 Neigh | 0.78371 | 0.78371 | 0.78371 | 0.0 | 6.35 Comm | 0.37146 | 0.37146 | 0.37146 | 0.0 | 3.01 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.14 Other | | 0.5845 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 118 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 : 1585497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585497 -235.31817 -235.31817 94.751098 -139.48512 35.35536 388.38306 -235.31817 0 1585500 -235.31871 -235.31871 12.154979 45.020685 -251.68603 243.13028 -235.31871 0 1585600 -235.32181 -235.32181 -1.2458064 -6.9726399 2.3544711 0.88074947 -235.32181 0 1585700 -235.32183 -235.32183 1.4797069 2.2221475 2.3205878 -0.1036147 -235.32183 0 1585800 -235.32183 -235.32183 -0.060319636 0.057535168 -0.47955842 0.24106435 -235.32183 0 1585900 -235.32183 -235.32183 -0.087945983 -0.095479162 -0.074048998 -0.094309791 -235.32183 0 1586000 -235.32183 -235.32183 -0.016143446 0.04039692 -0.0013613011 -0.087465955 -235.32183 0 1586100 -235.32183 -235.32183 -0.0044307175 0.014947658 0.029291535 -0.057531345 -235.32183 0 1586200 -235.32183 -235.32183 0.002140656 0.0011615679 0.010556684 -0.0052962845 -235.32183 0 1586300 -235.32183 -235.32183 9.2961455e-07 -3.045444e-06 3.4190919e-06 2.4151958e-06 -235.32183 0 1586400 -235.32183 -235.32183 -5.3111804e-09 -1.5868566e-06 -8.3030186e-07 2.4012249e-06 -235.32183 0 1586500 -235.32183 -235.32183 1.3762252e-08 1.3337617e-08 2.785407e-08 9.5069927e-11 -235.32183 0 1586600 -235.32183 -235.32183 1.8990899e-09 5.0375009e-09 -2.6537766e-10 9.2514665e-10 -235.32183 0 1586613 -235.32183 -235.32183 1.1692707e-09 3.1167331e-09 2.4668528e-09 -2.0757739e-09 -235.32183 0 Loop time of 22.3 on 1 procs for 1116 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318172908 -235.321829901 -235.321829901 Force two-norm initial, final = 0.924226 1.05362e-11 Force max component initial, final = 0.846717 6.79804e-12 Final line search alpha, max atom move = 1 6.79804e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 89.78 Neigh | 0.69661 | 0.69661 | 0.69661 | 0.0 | 3.12 Comm | 0.48852 | 0.48852 | 0.48852 | 0.0 | 2.19 Output | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.00 Modify | 0.0029595 | 0.0029595 | 0.0029595 | 0.0 | 0.01 Other | | 1.091 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586613 -235.24099 -235.24099 84.55074 -126.1377 31.725521 348.0644 -235.24099 0 1586700 -235.24386 -235.24386 -1.1465087 -0.70502443 -0.86881348 -1.865688 -235.24386 0 1586800 -235.24389 -235.24389 0.2779855 -1.1670003 1.0578723 0.94308455 -235.24389 0 1586900 -235.24389 -235.24389 0.045837315 -0.43705371 0.24217997 0.33238568 -235.24389 0 1587000 -235.24389 -235.24389 -0.017389789 -0.024203223 -0.011805647 -0.016160497 -235.24389 0 1587100 -235.24389 -235.24389 -1.5668844e-05 7.9492042e-05 -7.7991294e-05 -4.850728e-05 -235.24389 0 1587157 -235.24389 -235.24389 4.238702e-10 1.0703773e-07 -2.1280302e-07 1.070369e-07 -235.24389 0 Loop time of 11.3125 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 = -235.240985253 -235.243888279 -235.243888279 Force two-norm initial, final = 0.829047 8.87659e-10 Force max component initial, final = 0.759024 4.64135e-10 Final line search alpha, max atom move = 1 4.64135e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7288 | 9.7288 | 9.7288 | 0.0 | 86.00 Neigh | 0.6891 | 0.6891 | 0.6891 | 0.0 | 6.09 Comm | 0.32989 | 0.32989 | 0.32989 | 0.0 | 2.92 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.02 Other | | 0.5626 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1587157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587157 -235.17664 -235.17664 70.974829 -106.73643 26.976724 292.68419 -235.17664 0 1587200 -235.17854 -235.17854 6.8263141 7.2639215 3.3602111 9.8548096 -235.17854 0 1587300 -235.17868 -235.17868 -0.24980656 0.6701313 -1.2559948 -0.16355617 -235.17868 0 1587400 -235.17868 -235.17868 0.1029694 0.12572365 0.069906986 0.11327756 -235.17868 0 1587500 -235.17868 -235.17868 0.034668528 -0.025117752 0.055433789 0.073689547 -235.17868 0 1587600 -235.17868 -235.17868 -0.041456077 -0.020052323 -0.039541823 -0.064774085 -235.17868 0 1587700 -235.17868 -235.17868 -0.0011789529 -0.0012727277 -0.0006430706 -0.0016210605 -235.17868 0 1587800 -235.17868 -235.17868 -7.008645e-05 -4.7239829e-05 -9.4100595e-05 -6.8918927e-05 -235.17868 0 1587900 -235.17868 -235.17868 -2.2759661e-06 -2.2312385e-06 -1.8330047e-06 -2.7636551e-06 -235.17868 0 1587975 -235.17868 -235.17868 -1.5637964e-08 -6.4149435e-09 -1.20375e-09 -3.9295199e-08 -235.17868 0 Loop time of 16.5932 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 = -235.176638743 -235.178678747 -235.178678747 Force two-norm initial, final = 0.697662 8.75241e-11 Force max component initial, final = 0.638415 8.57067e-11 Final line search alpha, max atom move = 1 8.57067e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.775 | 14.775 | 14.775 | 0.0 | 89.04 Neigh | 0.56949 | 0.56949 | 0.56949 | 0.0 | 3.43 Comm | 0.44981 | 0.44981 | 0.44981 | 0.0 | 2.71 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0025332 | 0.0025332 | 0.0025332 | 0.0 | 0.02 Other | | 0.7957 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1587975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587975 -235.12698 -235.12698 55.194979 -83.251222 21.501035 227.33512 -235.12698 0 1588000 -235.12807 -235.12807 3.7819428 2.5276713 7.0503114 1.7678457 -235.12807 0 1588100 -235.12821 -235.12821 -0.37930611 -3.5146908 1.4221443 0.95462819 -235.12821 0 1588200 -235.12821 -235.12821 0.022920573 -0.38899285 0.4271846 0.030569976 -235.12821 0 1588300 -235.12821 -235.12821 0.025845463 0.22447334 0.07061108 -0.21754804 -235.12821 0 1588400 -235.12821 -235.12821 -0.012741105 -0.04186438 -0.063194827 0.066835891 -235.12821 0 1588500 -235.12821 -235.12821 0.02008768 0.034072752 0.025638663 0.00055162586 -235.12821 0 1588600 -235.12821 -235.12821 -0.016947311 -0.028444177 -0.0231966 0.00079884527 -235.12821 0 1588700 -235.12821 -235.12821 0.10244505 0.11163799 0.11892935 0.076767793 -235.12821 0 1588800 -235.12821 -235.12821 0.00024260078 -0.00073325857 -0.0006717367 0.0021327976 -235.12821 0 1588900 -235.12821 -235.12821 -5.6664449e-05 -5.7366223e-06 -0.0001835351 1.9278371e-05 -235.12821 0 1589000 -235.12821 -235.12821 -7.5831749e-06 -8.4086069e-06 -6.9029114e-06 -7.4380065e-06 -235.12821 0 1589100 -235.12821 -235.12821 7.3322888e-10 -9.8449904e-09 -3.0865053e-08 4.290973e-08 -235.12821 0 1589200 -235.12821 -235.12821 -1.8768891e-09 -4.2902132e-09 -4.0334425e-09 2.6929885e-09 -235.12821 0 1589277 -235.12821 -235.12821 -2.7806971e-09 -8.0029061e-10 -1.5839304e-09 -5.9578703e-09 -235.12821 0 Loop time of 25.7727 on 1 procs for 1302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.126982288 -235.128211488 -235.128211488 Force two-norm initial, final = 0.54224 1.37404e-11 Force max component initial, final = 0.495978 1.29977e-11 Final line search alpha, max atom move = 1 1.29977e-11 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.295 | 23.295 | 23.295 | 0.0 | 90.39 Neigh | 0.43998 | 0.43998 | 0.43998 | 0.0 | 1.71 Comm | 0.42271 | 0.42271 | 0.42271 | 0.0 | 1.64 Output | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.00 Modify | 0.020042 | 0.020042 | 0.020042 | 0.0 | 0.08 Other | | 1.594 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1589277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589277 -235.09317 -235.09317 37.424951 -57.301608 13.796343 155.78012 -235.09317 0 1589300 -235.09367 -235.09367 -2.9806598 -13.413162 2.0783947 2.3927878 -235.09367 0 1589400 -235.09374 -235.09374 1.3676637 0.086904493 3.0047032 1.0113833 -235.09374 0 1589500 -235.09375 -235.09375 0.046703137 0.08890828 0.071959682 -0.020758553 -235.09375 0 1589600 -235.09375 -235.09375 -0.00055363946 0.0024665491 0.0006930238 -0.0048204913 -235.09375 0 1589700 -235.09375 -235.09375 -2.9703325e-05 -1.2960955e-05 -3.3952914e-05 -4.2196107e-05 -235.09375 0 1589703 -235.09375 -235.09375 -4.7695211e-05 -3.9928116e-05 -6.3667216e-05 -3.9490303e-05 -235.09375 0 Loop time of 8.72527 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.093165695 -235.093745632 -235.093745632 Force two-norm initial, final = 0.371589 5.00844e-07 Force max component initial, final = 0.339923 1.38938e-07 Final line search alpha, max atom move = 1 1.38938e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7238 | 7.7238 | 7.7238 | 0.0 | 88.52 Neigh | 0.37345 | 0.37345 | 0.37345 | 0.0 | 4.28 Comm | 0.1743 | 0.1743 | 0.1743 | 0.0 | 2.00 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.01 Other | | 0.4522 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1589703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589703 -235.07586 -235.07586 19.0507 -29.397701 6.9032838 79.646518 -235.07586 0 1589800 -235.07602 -235.07602 0.19147186 0.35437064 0.066172327 0.15387262 -235.07602 0 1589900 -235.07602 -235.07602 0.13912269 0.39399426 0.063052604 -0.039678801 -235.07602 0 1590000 -235.07602 -235.07602 0.02254405 0.41744553 0.47388397 -0.82369735 -235.07602 0 1590100 -235.07602 -235.07602 -0.00305398 -0.0087079703 0.012779781 -0.013233751 -235.07602 0 1590178 -235.07602 -235.07602 0.0053580543 -0.016590368 0.025216076 0.007448455 -235.07602 0 Loop time of 9.54549 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.075862473 -235.076023314 -235.076023314 Force two-norm initial, final = 0.190275 6.79813e-05 Force max component initial, final = 0.173815 5.5032e-05 Final line search alpha, max atom move = 1 5.5032e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.566 | 8.566 | 8.566 | 0.0 | 89.74 Neigh | 0.21675 | 0.21675 | 0.21675 | 0.0 | 2.27 Comm | 0.23713 | 0.23713 | 0.23713 | 0.0 | 2.48 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.19 Other | | 0.5076 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1590178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590178 -235.07537 -235.07537 0.34042 -1.6797935 0.086940637 2.6141129 -235.07537 0 1590200 -235.07538 -235.07538 0.18146512 0.28938107 0.27861473 -0.023600443 -235.07538 0 1590300 -235.07539 -235.07539 0.21261039 0.93322473 0.24457904 -0.53997259 -235.07539 0 1590400 -235.07539 -235.07539 0.030040156 -0.070981625 -0.043241991 0.20434408 -235.07539 0 1590500 -235.07539 -235.07539 0.017466688 0.12645318 -0.10687769 0.032824573 -235.07539 0 1590600 -235.07539 -235.07539 -0.10520086 0.18664889 -0.38214312 -0.12010836 -235.07539 0 1590650 -235.07539 -235.07539 0.039150674 -0.0010184731 0.051609353 0.066861143 -235.07539 0 Loop time of 9.19959 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.075374415 -235.075386356 -235.075386356 Force two-norm initial, final = 0.0127356 0.000197632 Force max component initial, final = 0.00570519 0.000145921 Final line search alpha, max atom move = 1 0.000145921 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3725 | 8.3725 | 8.3725 | 0.0 | 91.01 Neigh | 0.04334 | 0.04334 | 0.04334 | 0.0 | 0.47 Comm | 0.2326 | 0.2326 | 0.2326 | 0.0 | 2.53 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.01 Other | | 0.5496 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1590650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590650 -235.09171 -235.09171 -17.79604 26.503096 -6.6609084 -73.230306 -235.09171 0 1590700 -235.09183 -235.09183 1.5287134 2.5534115 3.846346 -1.8136174 -235.09183 0 1590800 -235.09184 -235.09184 -0.93701539 -0.6544158 -2.7262435 0.56961316 -235.09184 0 1590900 -235.09184 -235.09184 -1.0073614 0.53480714 -0.61658307 -2.9403082 -235.09184 0 1591000 -235.09184 -235.09184 -0.058389386 -0.14153781 0.15527153 -0.18890188 -235.09184 0 1591100 -235.09184 -235.09184 0.0094895145 0.005512444 0.029069005 -0.0061129054 -235.09184 0 1591200 -235.09184 -235.09184 -0.019110468 -0.02130739 -0.016014457 -0.020009558 -235.09184 0 1591300 -235.09184 -235.09184 0.0028099412 0.0007321537 0.00031889739 0.0073787724 -235.09184 0 1591400 -235.09184 -235.09184 1.4660489e-05 0.0010023135 -0.00098069837 2.2366289e-05 -235.09184 0 1591500 -235.09184 -235.09184 4.0667691e-08 -2.6747818e-08 1.1226486e-09 1.4762824e-07 -235.09184 0 1591520 -235.09184 -235.09184 1.7115901e-09 2.0340645e-09 8.0063072e-10 2.3000749e-09 -235.09184 0 Loop time of 17.0626 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.091705459 -235.091844565 -235.091844565 Force two-norm initial, final = 0.174603 1.01434e-11 Force max component initial, final = 0.159822 5.01989e-12 Final line search alpha, max atom move = 1 5.01989e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 91.57 Neigh | 0.2359 | 0.2359 | 0.2359 | 0.0 | 1.38 Comm | 0.3551 | 0.3551 | 0.3551 | 0.0 | 2.08 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0022418 | 0.0022418 | 0.0022418 | 0.0 | 0.01 Other | | 0.8454 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591520 -235.12455 -235.12455 -35.513735 53.273627 -13.555232 -146.2596 -235.12455 0 1591600 -235.12507 -235.12507 0.47060075 -0.066397196 -0.23176779 1.7099672 -235.12507 0 1591700 -235.12507 -235.12507 -0.057881273 -1.2077851 0.65075178 0.38338948 -235.12507 0 1591800 -235.12508 -235.12508 0.024779175 -0.72247698 -0.71748286 1.5142974 -235.12508 0 1591900 -235.12508 -235.12508 0.16367803 -0.5463515 0.42857508 0.60881051 -235.12508 0 1592000 -235.12508 -235.12508 0.054722909 -0.10934608 0.26795206 0.0055627464 -235.12508 0 1592100 -235.12508 -235.12508 -0.054724288 -0.0017395017 -0.15373629 -0.0086970755 -235.12508 0 1592200 -235.12508 -235.12508 0.044929103 0.045769105 0.037811126 0.051207077 -235.12508 0 1592300 -235.12508 -235.12508 -0.012789231 -0.02576636 0.0015667141 -0.014168049 -235.12508 0 1592400 -235.12508 -235.12508 0.0007041602 -9.7639127e-05 0.00036683294 0.0018432868 -235.12508 0 1592500 -235.12508 -235.12508 -2.7032944e-05 0.00016559221 -0.00043527643 0.00018858539 -235.12508 0 1592600 -235.12508 -235.12508 -3.0393534e-05 -4.3172878e-05 -2.1228059e-05 -2.6779664e-05 -235.12508 0 1592700 -235.12508 -235.12508 -1.4069574e-07 -9.5464652e-08 -2.7098087e-07 -5.5641688e-08 -235.12508 0 1592701 -235.12508 -235.12508 4.9840108e-08 1.0055392e-07 -5.5699032e-08 1.0466543e-07 -235.12508 0 Loop time of 23.2094 on 1 procs for 1181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.124546775 -235.125076654 -235.125076654 Force two-norm initial, final = 0.348573 3.41314e-10 Force max component initial, final = 0.319188 2.28422e-10 Final line search alpha, max atom move = 1 2.28422e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.155 | 21.155 | 21.155 | 0.0 | 91.15 Neigh | 0.3004 | 0.3004 | 0.3004 | 0.0 | 1.29 Comm | 0.40146 | 0.40146 | 0.40146 | 0.0 | 1.73 Output | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.00 Modify | 0.01941 | 0.01941 | 0.01941 | 0.0 | 0.08 Other | | 1.333 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1592701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592701 -235.17325 -235.17325 -52.261922 77.186195 -20.086413 -213.88555 -235.17325 0 1592800 -235.17437 -235.17437 -3.5009601 -6.6322393 -3.4764097 -0.39423135 -235.17437 0 1592900 -235.17439 -235.17439 0.098220527 0.11304652 -0.081655448 0.26327051 -235.17439 0 1593000 -235.17439 -235.17439 0.30149693 0.58908446 0.75458075 -0.43917442 -235.17439 0 1593100 -235.17439 -235.17439 0.016576521 0.019485481 0.10373411 -0.07349003 -235.17439 0 1593200 -235.17439 -235.17439 -0.004197315 -0.0069302436 -0.010739534 0.0050778323 -235.17439 0 1593300 -235.17439 -235.17439 0.00033691976 -0.00012986231 0.00029752603 0.00084309557 -235.17439 0 1593400 -235.17439 -235.17439 -2.2961628e-06 2.0385096e-05 8.904234e-05 -0.00011631592 -235.17439 0 1593493 -235.17439 -235.17439 -7.900444e-09 -5.79286e-09 -9.112371e-09 -8.7961009e-09 -235.17439 0 Loop time of 16.0576 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.173246801 -235.174387307 -235.174387307 Force two-norm initial, final = 0.509214 3.58875e-11 Force max component initial, final = 0.466717 1.98817e-11 Final line search alpha, max atom move = 1 1.98817e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.074 | 14.074 | 14.074 | 0.0 | 87.65 Neigh | 0.62546 | 0.62546 | 0.62546 | 0.0 | 3.90 Comm | 0.44125 | 0.44125 | 0.44125 | 0.0 | 2.75 Output | 0.016693 | 0.016693 | 0.016693 | 0.0 | 0.10 Modify | 0.0023308 | 0.0023308 | 0.0023308 | 0.0 | 0.01 Other | | 0.8978 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593493 -235.23667 -235.23667 -66.42256 99.265355 -24.79741 -273.73563 -235.23667 0 1593500 -235.23795 -235.23795 18.679923 18.733613 13.393442 23.912714 -235.23795 0 1593600 -235.23856 -235.23856 -2.9111102 -4.0741087 -1.4941427 -3.1650792 -235.23856 0 1593700 -235.23857 -235.23857 0.030898277 -0.37747278 0.35802423 0.11214338 -235.23857 0 1593800 -235.23857 -235.23857 -0.077039823 -0.33462711 0.43104149 -0.32753385 -235.23857 0 1593900 -235.23857 -235.23857 -0.0008418209 0.0017639936 -0.0080795035 0.0037900472 -235.23857 0 1594000 -235.23857 -235.23857 -0.00084418228 -0.0019816692 -0.0010952502 0.00054437259 -235.23857 0 1594100 -235.23857 -235.23857 -0.00036053366 -0.00016314484 -0.00021278177 -0.00070567437 -235.23857 0 1594200 -235.23857 -235.23857 -4.1694052e-07 -4.7950129e-07 -4.8139703e-07 -2.8992324e-07 -235.23857 0 1594300 -235.23857 -235.23857 -3.1863144e-09 -8.0106327e-09 -2.832442e-09 1.2841314e-09 -235.23857 0 1594387 -235.23857 -235.23857 -1.6354183e-09 -7.0980371e-10 2.4628428e-10 -4.4427355e-09 -235.23857 0 Loop time of 17.8821 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236672648 -235.238574182 -235.238574182 Force two-norm initial, final = 0.651918 1.03609e-11 Force max component initial, final = 0.597216 9.69344e-12 Final line search alpha, max atom move = 1 9.69344e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.256 | 16.256 | 16.256 | 0.0 | 90.90 Neigh | 0.49856 | 0.49856 | 0.49856 | 0.0 | 2.79 Comm | 0.20715 | 0.20715 | 0.20715 | 0.0 | 1.16 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.10 Other | | 0.9016 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594387 -235.31297 -235.31297 -78.358377 117.45783 -28.885492 -323.64747 -235.31297 0 1594400 -235.31517 -235.31517 0.68552501 -0.8235913 12.225361 -9.345195 -235.31517 0 1594500 -235.31567 -235.31567 -0.18574943 -1.0779185 -1.1365738 1.657244 -235.31567 0 1594600 -235.31567 -235.31567 0.22724507 -0.10101837 0.24164669 0.54110688 -235.31567 0 1594700 -235.31567 -235.31567 -0.11644068 -0.48244382 0.3136835 -0.1805617 -235.31567 0 1594800 -235.31568 -235.31568 -0.029131292 -0.10043087 0.028121723 -0.01508473 -235.31568 0 1594900 -235.31568 -235.31568 0.022234947 0.044064007 -0.047080813 0.069721648 -235.31568 0 1595000 -235.31568 -235.31568 -0.0037093326 0.0098134858 -0.012612499 -0.0083289842 -235.31568 0 1595100 -235.31568 -235.31568 0.00011481511 -0.00021007369 -5.6119381e-05 0.00061063839 -235.31568 0 1595200 -235.31568 -235.31568 -4.4372684e-05 0.00026774356 -0.00046464924 6.378763e-05 -235.31568 0 1595300 -235.31568 -235.31568 -1.8719244e-07 -1.5850886e-08 -3.7206486e-07 -1.7366158e-07 -235.31568 0 1595400 -235.31568 -235.31568 -3.0864482e-08 -6.3899325e-08 5.9676474e-09 -3.4661768e-08 -235.31568 0 1595449 -235.31568 -235.31568 -4.924948e-10 2.2750838e-10 -1.3124804e-09 -3.9251241e-10 -235.31568 0 Loop time of 21.1753 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312967034 -235.315675243 -235.315675243 Force two-norm initial, final = 0.770811 4.2371e-12 Force max component initial, final = 0.705962 2.86241e-12 Final line search alpha, max atom move = 1 2.86241e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 89.56 Neigh | 0.55813 | 0.55813 | 0.55813 | 0.0 | 2.64 Comm | 0.50454 | 0.50454 | 0.50454 | 0.0 | 2.38 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.018997 | 0.018997 | 0.018997 | 0.0 | 0.09 Other | | 1.128 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1595449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595449 -235.39932 -235.39932 -87.913905 129.41616 -32.45833 -360.69955 -235.39932 0 1595500 -235.40258 -235.40258 -48.528869 -19.076941 -51.086097 -75.423567 -235.40258 0 1595600 -235.40274 -235.40274 -0.26944569 0.63505974 -0.083098737 -1.3602981 -235.40274 0 1595700 -235.40275 -235.40275 1.7318654 3.5888997 1.1756364 0.43106011 -235.40275 0 1595800 -235.40275 -235.40275 -0.021967706 0.096876239 0.13520768 -0.29798704 -235.40275 0 1595900 -235.40275 -235.40275 -0.12418745 -0.12790873 -0.21717035 -0.027483271 -235.40275 0 1596000 -235.40275 -235.40275 -0.015730982 -0.012078986 -0.017822069 -0.017291891 -235.40275 0 1596100 -235.40275 -235.40275 -0.01690334 -0.018292945 -0.016110641 -0.016306432 -235.40275 0 1596200 -235.40275 -235.40275 0.0011506384 0.0051107364 0.0027521499 -0.004410971 -235.40275 0 1596265 -235.40275 -235.40275 -3.5309538e-05 0.00014717488 -0.00019990385 -5.3199639e-05 -235.40275 0 Loop time of 17.1357 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399323541 -235.402748729 -235.402748729 Force two-norm initial, final = 0.858011 5.76313e-07 Force max component initial, final = 0.78659 4.35862e-07 Final line search alpha, max atom move = 1 4.35862e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.867 | 14.867 | 14.867 | 0.0 | 86.76 Neigh | 0.99532 | 0.99532 | 0.99532 | 0.0 | 5.81 Comm | 0.45941 | 0.45941 | 0.45941 | 0.0 | 2.68 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.00245 | 0.00245 | 0.00245 | 0.0 | 0.01 Other | | 0.8115 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 155 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 : 1596265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596265 -235.49174 -235.49174 -92.232227 134.63124 -33.451447 -377.87647 -235.49174 0 1596300 -235.49531 -235.49531 -7.8661757 -8.1620303 7.2480858 -22.684583 -235.49531 0 1596400 -235.4956 -235.4956 -1.5441238 -3.4518494 -3.8446795 2.6641575 -235.4956 0 1596500 -235.4956 -235.4956 0.53827742 0.015474914 0.38585617 1.2135012 -235.4956 0 1596600 -235.4956 -235.4956 0.98676607 0.55017316 2.4658408 -0.055715735 -235.4956 0 1596700 -235.4956 -235.4956 -0.010243728 -0.022671111 0.014227854 -0.022287928 -235.4956 0 1596800 -235.4956 -235.4956 -0.0054495333 -0.015360215 -0.0017451609 0.00075677613 -235.4956 0 1596900 -235.4956 -235.4956 0.0013650079 0.00012511662 0.0012010659 0.0027688412 -235.4956 0 1597000 -235.4956 -235.4956 0.0044609571 0.006355887 0.012777026 -0.0057500423 -235.4956 0 1597100 -235.4956 -235.4956 2.0465789e-06 9.0518438e-06 -7.5826339e-06 4.6705268e-06 -235.4956 0 1597200 -235.4956 -235.4956 -1.7428356e-09 2.4808606e-09 6.2916847e-10 -8.3385358e-09 -235.4956 0 1597287 -235.4956 -235.4956 2.5941714e-10 -1.1421705e-10 -3.1020854e-10 1.202677e-09 -235.4956 0 Loop time of 20.5958 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.491740699 -235.495601251 -235.495601251 Force two-norm initial, final = 0.898284 3.68372e-12 Force max component initial, final = 0.823825 2.62234e-12 Final line search alpha, max atom move = 1 2.62234e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 89.99 Neigh | 0.58908 | 0.58908 | 0.58908 | 0.0 | 2.86 Comm | 0.49157 | 0.49157 | 0.49157 | 0.0 | 2.39 Output | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.00 Modify | 0.0027401 | 0.0027401 | 0.0027401 | 0.0 | 0.01 Other | | 0.9778 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1597287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597287 -235.58469 -235.58469 -91.410976 131.0944 -31.869875 -373.45746 -235.58469 0 1597300 -235.58779 -235.58779 -0.33312546 1.6609962 14.152099 -16.812471 -235.58779 0 1597400 -235.58852 -235.58852 -0.19403493 -1.3306218 0.9632138 -0.21469677 -235.58852 0 1597500 -235.58853 -235.58853 -0.94985251 -0.98885356 -1.5362621 -0.32444186 -235.58853 0 1597600 -235.58853 -235.58853 -0.18062068 -0.13700493 -0.21174142 -0.1931157 -235.58853 0 1597700 -235.58853 -235.58853 -0.11191854 -0.13077231 -0.13962126 -0.065362055 -235.58853 0 1597800 -235.58853 -235.58853 -0.048985696 0.099226651 -0.25622908 0.010045343 -235.58853 0 1597900 -235.58853 -235.58853 -0.039466674 -0.013996904 -0.046685344 -0.057717775 -235.58853 0 1598000 -235.58853 -235.58853 -0.020377794 -0.022956596 -0.019539719 -0.018637066 -235.58853 0 1598100 -235.58853 -235.58853 0.0040970793 -0.00066868777 0.0011109198 0.011849006 -235.58853 0 1598200 -235.58853 -235.58853 9.3568123e-07 1.2784294e-06 2.0828223e-06 -5.5420796e-07 -235.58853 0 1598300 -235.58853 -235.58853 -5.5205021e-09 -1.0195171e-08 -1.8329696e-08 1.1963361e-08 -235.58853 0 1598376 -235.58853 -235.58853 5.3106561e-09 2.9288674e-09 4.8583811e-08 -3.5580711e-08 -235.58853 0 Loop time of 21.9137 on 1 procs for 1089 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.584687872 -235.588533153 -235.588533153 Force two-norm initial, final = 0.886284 1.33617e-10 Force max component initial, final = 0.813965 1.05873e-10 Final line search alpha, max atom move = 1 1.05873e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.492 | 19.492 | 19.492 | 0.0 | 88.95 Neigh | 0.66548 | 0.66548 | 0.66548 | 0.0 | 3.04 Comm | 0.48477 | 0.48477 | 0.48477 | 0.0 | 2.21 Output | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.00 Modify | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 0.01 Other | | 1.268 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1598376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598376 -235.67113 -235.67113 -83.913925 116.60688 -27.217315 -341.13134 -235.67113 0 1598400 -235.67406 -235.67406 -10.950903 -3.0477076 -25.63896 -4.1660423 -235.67406 0 1598500 -235.6744 -235.6744 1.1263949 4.9453117 1.9626423 -3.5287694 -235.6744 0 1598600 -235.67441 -235.67441 -1.4320854 -0.2627704 -1.5811655 -2.4523203 -235.67441 0 1598700 -235.67441 -235.67441 -0.41176757 -0.83533081 -0.093899409 -0.30607251 -235.67441 0 1598800 -235.67441 -235.67441 0.01143238 -0.069831452 0.082614691 0.021513902 -235.67441 0 1598900 -235.67441 -235.67441 0.0057739721 -0.043602265 0.09472492 -0.033800739 -235.67441 0 1599000 -235.67441 -235.67441 -0.01102912 -0.0017685575 -0.0079018146 -0.023416987 -235.67441 0 1599100 -235.67441 -235.67441 0.0039581423 0.0037992371 0.004290101 0.0037850889 -235.67441 0 1599200 -235.67441 -235.67441 -4.7471128e-06 -6.178749e-06 -1.1152625e-05 3.090036e-06 -235.67441 0 1599300 -235.67441 -235.67441 -2.468973e-06 -1.7169563e-06 -3.2117045e-06 -2.4782582e-06 -235.67441 0 1599400 -235.67441 -235.67441 2.7161466e-09 3.799797e-09 2.6444395e-09 1.7042033e-09 -235.67441 0 1599500 -235.67441 -235.67441 -2.934515e-09 -9.9285415e-10 -3.3680625e-09 -4.4426285e-09 -235.67441 0 1599600 -235.67441 -235.67441 5.9403145e-11 -3.1915197e-09 -4.770167e-09 8.1398962e-09 -235.67441 0 1599686 -235.67441 -235.67441 -3.4148725e-10 -1.1034485e-09 -2.1615668e-11 1.0060244e-10 -235.67441 0 Loop time of 26.4746 on 1 procs for 1310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.671134232 -235.674412148 -235.674412148 Force two-norm initial, final = 0.807281 2.67319e-12 Force max component initial, final = 0.74331 2.40322e-12 Final line search alpha, max atom move = 1 2.40322e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.714 | 23.714 | 23.714 | 0.0 | 89.57 Neigh | 0.71491 | 0.71491 | 0.71491 | 0.0 | 2.70 Comm | 0.79796 | 0.79796 | 0.79796 | 0.0 | 3.01 Output | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.00 Modify | 0.0038216 | 0.0038216 | 0.0038216 | 0.0 | 0.01 Other | | 1.243 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599686 -235.74295 -235.74295 -68.987449 91.305893 -18.916066 -279.35217 -235.74295 0 1599700 -235.74475 -235.74475 -1.8294011 -10.561637 -6.8798526 11.953286 -235.74475 0 1599800 -235.74518 -235.74518 5.9768847 0.3280261 8.6778686 8.9247592 -235.74518 0 1599900 -235.74518 -235.74518 -0.36008879 -0.66836815 0.473107 -0.88500521 -235.74518 0 1600000 -235.74519 -235.74519 -0.80357757 1.3847896 -1.0465796 -2.7489427 -235.74519 0 1600100 -235.74519 -235.74519 0.048609572 0.06163901 -0.10570532 0.18989502 -235.74519 0 1600200 -235.74519 -235.74519 -0.14150829 -0.1563232 -0.21283528 -0.055366404 -235.74519 0 1600300 -235.74519 -235.74519 0.034614058 -0.0078736096 0.1409869 -0.029271116 -235.74519 0 1600400 -235.74519 -235.74519 -0.0010180668 0.02249385 -0.02658084 0.00103279 -235.74519 0 1600500 -235.74519 -235.74519 -6.5737542e-05 -9.2648922e-06 8.5543927e-06 -0.00019650213 -235.74519 0 1600600 -235.74519 -235.74519 1.5811739e-07 8.596633e-07 4.5028247e-07 -8.3559359e-07 -235.74519 0 1600700 -235.74519 -235.74519 -3.2371614e-09 -7.4065579e-09 6.1141476e-10 -2.916341e-09 -235.74519 0 1600800 -235.74519 -235.74519 -1.0771356e-09 4.2553522e-10 -3.1026002e-09 -5.543418e-10 -235.74519 0 1600805 -235.74519 -235.74519 6.9599726e-10 2.1383844e-09 -9.6432279e-10 9.1393013e-10 -235.74519 0 Loop time of 22.4548 on 1 procs for 1119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.742948897 -235.745187585 -235.745187585 Force two-norm initial, final = 0.657972 6.61901e-12 Force max component initial, final = 0.608552 4.65652e-12 Final line search alpha, max atom move = 1 4.65652e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.181 | 20.181 | 20.181 | 0.0 | 89.87 Neigh | 0.69625 | 0.69625 | 0.69625 | 0.0 | 3.10 Comm | 0.42152 | 0.42152 | 0.42152 | 0.0 | 1.88 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.09 Modify | 0.019225 | 0.019225 | 0.019225 | 0.0 | 0.09 Other | | 1.116 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1600805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600805 -235.79205 -235.79205 -47.23358 54.887453 -7.2121014 -189.37609 -235.79205 0 1600900 -235.79308 -235.79308 6.4106115 8.4197428 -4.3160919 15.128183 -235.79308 0 1601000 -235.7931 -235.7931 -0.82334345 -1.8224839 -1.4240061 0.77645962 -235.7931 0 1601100 -235.7931 -235.7931 -0.16686307 -0.11778144 -0.3677493 -0.015058469 -235.7931 0 1601200 -235.7931 -235.7931 0.11003092 0.44260294 -0.011584655 -0.10092553 -235.7931 0 1601300 -235.7931 -235.7931 0.098639543 -0.0097250001 0.17277585 0.13286778 -235.7931 0 1601400 -235.7931 -235.7931 0.0073987636 -0.0059595421 -0.040606124 0.068761957 -235.7931 0 1601500 -235.7931 -235.7931 -0.10435028 -0.10990112 -0.051730158 -0.15141957 -235.7931 0 1601600 -235.7931 -235.7931 0.0025798297 0.046827205 -0.064513914 0.025426198 -235.7931 0 1601693 -235.7931 -235.7931 -0.0041437682 0.0025966983 -0.00031996608 -0.014708037 -235.7931 0 Loop time of 18.1962 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.792050953 -235.793099142 -235.793099142 Force two-norm initial, final = 0.441296 3.96815e-05 Force max component initial, final = 0.412467 3.20375e-05 Final line search alpha, max atom move = 1 3.20375e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.044 | 16.044 | 16.044 | 0.0 | 88.17 Neigh | 0.73842 | 0.73842 | 0.73842 | 0.0 | 4.06 Comm | 0.32905 | 0.32905 | 0.32905 | 0.0 | 1.81 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0028172 | 0.0028172 | 0.0028172 | 0.0 | 0.02 Other | | 1.082 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601693 -235.81219 -235.81219 -19.098462 11.5276 7.2257179 -76.048704 -235.81219 0 1601700 -235.81232 -235.81232 4.548966 8.9333102 -2.298288 7.0118757 -235.81232 0 1601800 -235.81238 -235.81238 4.7206536 3.8009667 5.1154123 5.2455818 -235.81238 0 1601900 -235.81239 -235.81239 0.87915716 0.5505224 1.1823265 0.90462255 -235.81239 0 1602000 -235.81239 -235.81239 0.7036315 1.1581475 0.72225374 0.23049329 -235.81239 0 1602100 -235.81239 -235.81239 0.0488591 -0.13238743 -0.0025563562 0.28152108 -235.81239 0 1602200 -235.81239 -235.81239 -0.091225091 -0.059530619 -0.018220683 -0.19592397 -235.81239 0 1602300 -235.81239 -235.81239 0.048476152 0.053968373 0.092600074 -0.0011399903 -235.81239 0 1602400 -235.81239 -235.81239 0.010499917 0.012243765 0.0063143487 0.012941636 -235.81239 0 1602500 -235.81239 -235.81239 -0.0082026017 -0.016511701 -0.011206987 0.0031108836 -235.81239 0 1602600 -235.81239 -235.81239 0.0028905478 0.0082146179 0.0076175141 -0.0071604886 -235.81239 0 1602700 -235.81239 -235.81239 -0.0001888745 0.0023628822 -0.0062752512 0.0033457455 -235.81239 0 1602800 -235.81239 -235.81239 0.0020256748 0.0020337102 0.0018158628 0.0022274513 -235.81239 0 1602900 -235.81239 -235.81239 6.1529888e-08 8.5425833e-08 4.1522721e-08 5.7641109e-08 -235.81239 0 1603000 -235.81239 -235.81239 -2.6954632e-08 -1.4822916e-08 -2.3046443e-08 -4.2994538e-08 -235.81239 0 1603074 -235.81239 -235.81239 -6.6182488e-09 -4.5660241e-09 -1.1294267e-08 -3.9944557e-09 -235.81239 0 Loop time of 27.3581 on 1 procs for 1381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.812189972 -235.812387301 -235.812387301 Force two-norm initial, final = 0.173915 2.80072e-11 Force max component initial, final = 0.165616 2.4595e-11 Final line search alpha, max atom move = 1 2.4595e-11 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.049 | 25.049 | 25.049 | 0.0 | 91.56 Neigh | 0.20866 | 0.20866 | 0.20866 | 0.0 | 0.76 Comm | 0.62121 | 0.62121 | 0.62121 | 0.0 | 2.27 Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.00 Modify | 0.0042605 | 0.0042605 | 0.0042605 | 0.0 | 0.02 Other | | 1.474 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1603074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603074 -235.80083 -235.80083 11.433724 -35.182563 22.772756 46.71098 -235.80083 0 1603100 -235.80092 -235.80092 1.9244974 2.4665065 0.32334509 2.9836407 -235.80092 0 1603200 -235.80093 -235.80093 -0.66201711 1.0668007 -0.30731215 -2.7455399 -235.80093 0 1603300 -235.80093 -235.80093 -0.17801189 -0.30738011 -1.1971891 0.97053355 -235.80093 0 1603400 -235.80093 -235.80093 0.31318883 -0.12634763 0.16663778 0.89927635 -235.80093 0 1603500 -235.80093 -235.80093 0.0028316157 0.0041607647 0.0032795554 0.0010545271 -235.80093 0 1603600 -235.80093 -235.80093 -0.0071420919 -0.01237998 0.0082201903 -0.017266486 -235.80093 0 1603700 -235.80093 -235.80093 0.0032263435 0.00058186273 0.0049497142 0.0041474537 -235.80093 0 1603800 -235.80093 -235.80093 0.0007175754 0.00076057577 0.00076643149 0.00062571895 -235.80093 0 1603836 -235.80093 -235.80093 0.0002082663 -0.0014640991 0.0016971561 0.00039174188 -235.80093 0 Loop time of 15.1661 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 = -235.80083289 -235.800930866 -235.800930866 Force two-norm initial, final = 0.140061 5.0486e-06 Force max component initial, final = 0.10172 3.69575e-06 Final line search alpha, max atom move = 1 3.69575e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.73 | 13.73 | 13.73 | 0.0 | 90.53 Neigh | 0.28717 | 0.28717 | 0.28717 | 0.0 | 1.89 Comm | 0.38461 | 0.38461 | 0.38461 | 0.0 | 2.54 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.01 Other | | 0.7619 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1603836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603836 -235.76013 -235.76013 40.916643 -78.91291 37.068285 164.59455 -235.76013 0 1603900 -235.76089 -235.76089 -0.7153397 -0.83258853 0.18648811 -1.4999187 -235.76089 0 1604000 -235.76091 -235.76091 0.60665942 0.13544677 0.68630116 0.99823033 -235.76091 0 1604100 -235.76091 -235.76091 -0.27585429 0.012654479 -0.69527793 -0.14493941 -235.76091 0 1604200 -235.76091 -235.76091 0.28062469 0.52269708 -1.393607 1.712784 -235.76091 0 1604300 -235.76091 -235.76091 -0.10026959 -0.12541159 -0.036839267 -0.1385579 -235.76091 0 1604400 -235.76091 -235.76091 0.18605497 0.2602583 0.074969236 0.22293737 -235.76091 0 1604500 -235.76091 -235.76091 -0.02585291 -0.02810331 -0.037318649 -0.012136773 -235.76091 0 1604600 -235.76091 -235.76091 -0.00049965882 -0.0014631067 -0.0015659746 0.0015301048 -235.76091 0 1604700 -235.76091 -235.76091 -8.2730369e-07 -7.7818445e-07 -7.7165759e-07 -9.3206902e-07 -235.76091 0 1604800 -235.76091 -235.76091 -4.5449159e-08 -3.9375025e-08 -3.5940692e-08 -6.103176e-08 -235.76091 0 1604818 -235.76091 -235.76091 -5.1679507e-09 -1.0022579e-08 -8.7556857e-09 3.2744128e-09 -235.76091 0 Loop time of 19.6473 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.760128223 -235.760906684 -235.760906684 Force two-norm initial, final = 0.415045 3.76088e-11 Force max component initial, final = 0.35844 2.18322e-11 Final line search alpha, max atom move = 1 2.18322e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.622 | 17.622 | 17.622 | 0.0 | 89.69 Neigh | 0.54272 | 0.54272 | 0.54272 | 0.0 | 2.76 Comm | 0.39241 | 0.39241 | 0.39241 | 0.0 | 2.00 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.018996 | 0.018996 | 0.018996 | 0.0 | 0.10 Other | | 1.071 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1604818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604818 -235.69623 -235.69623 64.424261 -115.3973 47.37958 261.29051 -235.69623 0 1604900 -235.69807 -235.69807 -1.8922944 -7.1965564 -3.35531 4.8749831 -235.69807 0 1605000 -235.69809 -235.69809 -0.0053798412 0.1738464 0.31495805 -0.50494397 -235.69809 0 1605100 -235.69809 -235.69809 0.0080249036 -0.37907514 -0.1290728 0.53222265 -235.69809 0 1605200 -235.69809 -235.69809 -0.015481119 -0.019546733 -0.037085609 0.010188985 -235.69809 0 1605300 -235.69809 -235.69809 0.0071346742 0.047423057 -0.039036921 0.013017887 -235.69809 0 1605400 -235.69809 -235.69809 0.017528776 0.048653978 -0.0036141914 0.0075465418 -235.69809 0 1605500 -235.69809 -235.69809 0.005615439 0.022577453 -0.004046588 -0.001684548 -235.69809 0 1605600 -235.69809 -235.69809 -0.00018004119 -2.4672271e-06 -0.00036555599 -0.00017210034 -235.69809 0 1605648 -235.69809 -235.69809 -0.00010203473 -0.00162235 0.00117744 0.00013880584 -235.69809 0 Loop time of 16.693 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.6962306 -235.698094969 -235.698094969 Force two-norm initial, final = 0.64545 4.38489e-06 Force max component initial, final = 0.569076 3.53479e-06 Final line search alpha, max atom move = 1 3.53479e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 89.90 Neigh | 0.49866 | 0.49866 | 0.49866 | 0.0 | 2.99 Comm | 0.41769 | 0.41769 | 0.41769 | 0.0 | 2.50 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.14 Other | | 0.7459 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1605648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605648 -235.61739 -235.61739 80.810778 -139.96287 53.798294 328.59691 -235.61739 0 1605700 -235.62014 -235.62014 -19.374735 -59.878624 -11.87006 13.624478 -235.62014 0 1605800 -235.62024 -235.62024 -0.68106448 3.5214117 -0.92544746 -4.6391576 -235.62024 0 1605900 -235.62024 -235.62024 0.24110159 -0.1912506 0.86844582 0.04610954 -235.62024 0 1606000 -235.62024 -235.62024 0.3290281 0.10331656 1.3092907 -0.42552296 -235.62024 0 1606100 -235.62024 -235.62024 0.0038384971 0.0054913852 -0.042641885 0.048665991 -235.62024 0 1606200 -235.62024 -235.62024 0.00045619351 0.00066794642 0.00037645656 0.00032417754 -235.62024 0 1606300 -235.62024 -235.62024 -2.7553594e-06 2.0647727e-06 3.0105364e-07 -1.0631905e-05 -235.62024 0 1606400 -235.62024 -235.62024 -1.7060744e-08 1.2745552e-07 4.8273663e-08 -2.2691141e-07 -235.62024 0 1606500 -235.62024 -235.62024 -3.5410696e-09 -4.7202012e-09 -3.4935449e-09 -2.4094627e-09 -235.62024 0 1606553 -235.62024 -235.62024 5.9136497e-09 -3.1814936e-09 8.675788e-09 1.2246655e-08 -235.62024 0 Loop time of 18.399 on 1 procs for 905 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.61739308 -235.620240801 -235.620240801 Force two-norm initial, final = 0.805302 3.37186e-11 Force max component initial, final = 0.715785 2.66734e-11 Final line search alpha, max atom move = 1 2.66734e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.261 | 16.261 | 16.261 | 0.0 | 88.38 Neigh | 0.67762 | 0.67762 | 0.67762 | 0.0 | 3.68 Comm | 0.28381 | 0.28381 | 0.28381 | 0.0 | 1.54 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0027242 | 0.0027242 | 0.0027242 | 0.0 | 0.01 Other | | 1.173 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606553 -235.53195 -235.53195 89.776809 -151.45503 56.317511 364.46794 -235.53195 0 1606600 -235.53519 -235.53519 -5.4898966 4.9325654 -11.754731 -9.6475246 -235.53519 0 1606700 -235.53534 -235.53534 0.28796468 0.76443074 -0.062448394 0.1619117 -235.53534 0 1606800 -235.53535 -235.53535 -0.09043521 -0.42803427 -0.48782973 0.64455837 -235.53535 0 1606900 -235.53535 -235.53535 0.02135754 0.044140779 -0.013429915 0.033361757 -235.53535 0 1607000 -235.53535 -235.53535 0.0048929512 0.0022914805 0.0073202903 0.0050670827 -235.53535 0 1607100 -235.53535 -235.53535 0.0022154867 0.0019637403 0.0066817625 -0.0019990427 -235.53535 0 1607200 -235.53535 -235.53535 -0.00031452963 0.00080583544 -0.00045476903 -0.0012946553 -235.53535 0 1607300 -235.53535 -235.53535 -0.0028595198 -0.0027496462 -0.0028506623 -0.0029782507 -235.53535 0 1607400 -235.53535 -235.53535 -2.6612039e-09 1.1512658e-06 -1.960354e-06 8.0110459e-07 -235.53535 0 1607500 -235.53535 -235.53535 1.1161898e-09 2.8541776e-09 2.5254874e-09 -2.0310955e-09 -235.53535 0 1607600 -235.53535 -235.53535 -1.1654407e-09 8.6836915e-10 -2.1795775e-09 -2.1851137e-09 -235.53535 0 1607611 -235.53535 -235.53535 -1.3365974e-10 1.5479461e-10 1.0945515e-10 -6.6522897e-10 -235.53535 0 Loop time of 21.1423 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.531951162 -235.53534619 -235.53534619 Force two-norm initial, final = 0.888834 2.00526e-12 Force max component initial, final = 0.794091 1.44919e-12 Final line search alpha, max atom move = 1 1.44919e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 90.28 Neigh | 0.48212 | 0.48212 | 0.48212 | 0.0 | 2.28 Comm | 0.35501 | 0.35501 | 0.35501 | 0.0 | 1.68 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.023324 | 0.023324 | 0.023324 | 0.0 | 0.11 Other | | 1.194 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1607611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607611 -235.44711 -235.44711 90.211434 -151.3046 53.781531 368.15737 -235.44711 0 1607700 -235.45048 -235.45048 -0.36255796 15.232679 -9.0327989 -7.287554 -235.45048 0 1607800 -235.45051 -235.45051 0.19350529 -1.3789841 0.14267568 1.8168242 -235.45051 0 1607900 -235.45051 -235.45051 -0.065923801 0.58647553 -0.24324009 -0.54100684 -235.45051 0 1608000 -235.45051 -235.45051 -0.088780174 0.256328 -0.22247146 -0.30019706 -235.45051 0 1608100 -235.45051 -235.45051 0.069525211 0.054951348 0.1371631 0.016461183 -235.45051 0 1608200 -235.45051 -235.45051 -0.0024643162 -0.007150245 -0.0039830161 0.0037403124 -235.45051 0 1608300 -235.45051 -235.45051 0.00088173723 0.001897084 0.001429663 -0.00068153522 -235.45051 0 1608400 -235.45051 -235.45051 -7.1219659e-08 -5.6660582e-06 4.4633209e-07 5.0060672e-06 -235.45051 0 1608500 -235.45051 -235.45051 -1.356826e-08 4.2289534e-08 -1.7186955e-08 -6.5807359e-08 -235.45051 0 1608600 -235.45051 -235.45051 6.8574693e-10 -4.53236e-10 -7.3729432e-10 3.2477711e-09 -235.45051 0 1608700 -235.45051 -235.45051 4.7662348e-09 4.7196397e-09 1.9317126e-08 -9.7380617e-09 -235.45051 0 1608716 -235.45051 -235.45051 -8.7442126e-11 4.1289574e-10 -1.0541646e-10 -5.6980566e-10 -235.45051 0 Loop time of 22.085 on 1 procs for 1105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447114644 -235.450510879 -235.450510879 Force two-norm initial, final = 0.895494 3.2227e-12 Force max component initial, final = 0.802323 1.24163e-12 Final line search alpha, max atom move = 1 1.24163e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.028 | 20.028 | 20.028 | 0.0 | 90.69 Neigh | 0.4587 | 0.4587 | 0.4587 | 0.0 | 2.08 Comm | 0.46865 | 0.46865 | 0.46865 | 0.0 | 2.12 Output | 0.016832 | 0.016832 | 0.016832 | 0.0 | 0.08 Modify | 0.003149 | 0.003149 | 0.003149 | 0.0 | 0.01 Other | | 1.11 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1608716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608716 -235.36843 -235.36843 84.563519 -141.38386 48.708705 346.36571 -235.36843 0 1608800 -235.37135 -235.37135 -12.979518 -14.322851 -18.246802 -6.3689026 -235.37135 0 1608900 -235.37139 -235.37139 -0.12290585 -0.082461781 -0.98018322 0.69392744 -235.37139 0 1609000 -235.37139 -235.37139 -0.24700557 0.096637225 0.44970644 -1.2873604 -235.37139 0 1609100 -235.37139 -235.37139 0.44550888 0.27528426 0.45476844 0.60647395 -235.37139 0 1609200 -235.3714 -235.3714 -0.31627901 -0.37767945 0.24336537 -0.81452296 -235.3714 0 1609300 -235.3714 -235.3714 0.24844467 0.1894891 0.35875338 0.19709154 -235.3714 0 1609400 -235.3714 -235.3714 0.19599841 0.15180469 0.2769249 0.15926563 -235.3714 0 1609500 -235.3714 -235.3714 -0.021520495 -0.052615049 -0.019045743 0.0070993066 -235.3714 0 1609600 -235.3714 -235.3714 -0.0025000937 -0.0069581445 -0.0030739336 0.0025317969 -235.3714 0 1609700 -235.3714 -235.3714 -8.5907031e-05 -0.00034990084 -0.00014886474 0.00024104448 -235.3714 0 1609800 -235.3714 -235.3714 -2.8470367e-06 -3.990873e-06 -5.414417e-06 8.6417995e-07 -235.3714 0 1609809 -235.3714 -235.3714 -2.8467576e-09 4.9826741e-09 4.7318752e-08 -6.0841698e-08 -235.3714 0 Loop time of 21.725 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.368434492 -235.371395223 -235.371395223 Force two-norm initial, final = 0.841121 8.25426e-10 Force max component initial, final = 0.755022 1.54909e-10 Final line search alpha, max atom move = 1 1.54909e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.386 | 19.386 | 19.386 | 0.0 | 89.23 Neigh | 0.66789 | 0.66789 | 0.66789 | 0.0 | 3.07 Comm | 0.3735 | 0.3735 | 0.3735 | 0.0 | 1.72 Output | 0.016818 | 0.016818 | 0.016818 | 0.0 | 0.08 Modify | 0.019029 | 0.019029 | 0.019029 | 0.0 | 0.09 Other | | 1.262 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1609809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609809 -235.29993 -235.29993 73.693134 -124.22046 41.143986 304.15588 -235.29993 0 1609900 -235.30218 -235.30218 -0.98004334 -1.6960345 0.50474123 -1.7488368 -235.30218 0 1610000 -235.30219 -235.30219 -0.26900137 0.0084486817 -0.47560404 -0.33984875 -235.30219 0 1610100 -235.30219 -235.30219 -0.0079698599 -0.023690076 0.015700869 -0.015920373 -235.30219 0 1610164 -235.30219 -235.30219 0.0075379384 0.0077992514 0.0068521328 0.007962431 -235.30219 0 Loop time of 7.35228 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299927431 -235.302192098 -235.302192098 Force two-norm initial, final = 0.738263 3.5831e-05 Force max component initial, final = 0.663171 1.73596e-05 Final line search alpha, max atom move = 1 1.73596e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2955 | 6.2955 | 6.2955 | 0.0 | 85.63 Neigh | 0.50202 | 0.50202 | 0.50202 | 0.0 | 6.83 Comm | 0.23359 | 0.23359 | 0.23359 | 0.0 | 3.18 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.017161 | 0.017161 | 0.017161 | 0.0 | 0.23 Other | | 0.3039 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1610164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610164 -235.24433 -235.24433 60.646587 -99.979384 32.944614 248.97453 -235.24433 0 1610200 -235.24574 -235.24574 1.4344159 3.1093329 6.5895705 -5.3956556 -235.24574 0 1610300 -235.24583 -235.24583 0.78825931 1.8454099 -1.3098788 1.8292468 -235.24583 0 1610400 -235.24583 -235.24583 0.47039837 0.82379816 0.38936681 0.19803014 -235.24583 0 1610500 -235.24584 -235.24584 0.37609369 -0.20976847 0.70917615 0.62887341 -235.24584 0 1610600 -235.24584 -235.24584 0.065572261 0.045020512 0.1363252 0.015371069 -235.24584 0 1610700 -235.24584 -235.24584 0.052482561 -0.17084144 0.14077789 0.18751124 -235.24584 0 1610800 -235.24584 -235.24584 0.0079245301 0.01300854 -0.063912172 0.074677222 -235.24584 0 1610900 -235.24584 -235.24584 0.0042690595 0.011122872 0.012700337 -0.011016031 -235.24584 0 1611000 -235.24584 -235.24584 0.0032031064 0.002102442 0.0029903098 0.0045165674 -235.24584 0 1611096 -235.24584 -235.24584 -0.00038891589 -4.3885095e-05 -0.00024168526 -0.00088117731 -235.24584 0 Loop time of 18.5825 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.244328407 -235.245835632 -235.245835632 Force two-norm initial, final = 0.602748 2.00372e-06 Force max component initial, final = 0.542972 1.92159e-06 Final line search alpha, max atom move = 1 1.92159e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.649 | 16.649 | 16.649 | 0.0 | 89.60 Neigh | 0.47719 | 0.47719 | 0.47719 | 0.0 | 2.57 Comm | 0.43402 | 0.43402 | 0.43402 | 0.0 | 2.34 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.002564 | 0.002564 | 0.002564 | 0.0 | 0.01 Other | | 1.019 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1611096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611096 -235.20345 -235.20345 44.373242 -74.743466 24.721463 183.14173 -235.20345 0 1611100 -235.2039 -235.2039 -182.3658 -87.256918 -247.01527 -212.8252 -235.2039 0 1611200 -235.20427 -235.20427 0.68688255 2.8231621 0.36071067 -1.1232251 -235.20427 0 1611300 -235.20427 -235.20427 0.32735315 -0.34472024 0.31030697 1.0164727 -235.20427 0 1611400 -235.20427 -235.20427 0.14150161 -0.061395564 -0.087099726 0.57300013 -235.20427 0 1611500 -235.20427 -235.20427 -0.15336236 -0.28981648 0.10557118 -0.27584179 -235.20427 0 1611600 -235.20427 -235.20427 -0.077806271 -0.09149738 -0.044433968 -0.097487465 -235.20427 0 1611700 -235.20427 -235.20427 -0.01164534 0.05562673 -0.016888658 -0.07367409 -235.20427 0 1611800 -235.20427 -235.20427 -0.0053122499 -0.017177198 0.0095507884 -0.0083103401 -235.20427 0 1611848 -235.20427 -235.20427 -0.00062691414 0.00012450148 -0.00021151251 -0.0017937314 -235.20427 0 Loop time of 14.9489 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203450428 -235.204274904 -235.204274904 Force two-norm initial, final = 0.444553 5.24019e-06 Force max component initial, final = 0.399473 3.91237e-06 Final line search alpha, max atom move = 1 3.91237e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 90.24 Neigh | 0.42925 | 0.42925 | 0.42925 | 0.0 | 2.87 Comm | 0.32917 | 0.32917 | 0.32917 | 0.0 | 2.20 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.01 Other | | 0.6987 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1611848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611848 -235.17838 -235.17838 27.181811 -45.831771 14.859965 112.51724 -235.17838 0 1611900 -235.17869 -235.17869 -0.42436503 -1.1358136 -0.96580361 0.82852215 -235.17869 0 1612000 -235.1787 -235.1787 0.030949631 -0.0028188238 -0.034951504 0.13061922 -235.1787 0 1612100 -235.1787 -235.1787 0.0057670616 0.062300858 0.023984661 -0.068984335 -235.1787 0 1612200 -235.1787 -235.1787 0.0017086878 -0.12635379 0.10519427 0.026285592 -235.1787 0 1612300 -235.1787 -235.1787 -0.0029861152 0.0088357063 0.017066293 -0.034860344 -235.1787 0 1612400 -235.1787 -235.1787 0.018945176 0.013613924 0.021162214 0.022059388 -235.1787 0 1612500 -235.1787 -235.1787 -0.0022591864 -0.003045041 -0.0066671256 0.0029346074 -235.1787 0 1612600 -235.1787 -235.1787 0.00028130308 -0.0014052147 0.0001550187 0.0020941052 -235.1787 0 1612700 -235.1787 -235.1787 0.002672376 0.0015841213 0.0076900114 -0.0012570048 -235.1787 0 1612800 -235.1787 -235.1787 0.00060961338 0.00073912845 0.0016728329 -0.00058312117 -235.1787 0 1612900 -235.1787 -235.1787 0.00052242554 0.0010080097 0.00012399347 0.00043527339 -235.1787 0 1613000 -235.1787 -235.1787 3.4433649e-07 3.8577485e-07 5.645545e-07 8.2680117e-08 -235.1787 0 1613071 -235.1787 -235.1787 7.2466488e-08 3.7700253e-08 1.6790965e-07 1.1789556e-08 -235.1787 0 Loop time of 23.9284 on 1 procs for 1223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.178384117 -235.178702102 -235.178702102 Force two-norm initial, final = 0.27308 3.77143e-10 Force max component initial, final = 0.245458 3.66318e-10 Final line search alpha, max atom move = 1 3.66318e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.94 | 21.94 | 21.94 | 0.0 | 91.69 Neigh | 0.31084 | 0.31084 | 0.31084 | 0.0 | 1.30 Comm | 0.49356 | 0.49356 | 0.49356 | 0.0 | 2.06 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0031374 | 0.0031374 | 0.0031374 | 0.0 | 0.01 Other | | 1.18 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1613071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613071 -235.16974 -235.16974 9.1027297 -16.419221 4.7079216 39.019489 -235.16974 0 1613100 -235.16979 -235.16979 0.5241541 0.67723327 0.43774634 0.45748268 -235.16979 0 1613200 -235.16979 -235.16979 0.053849822 0.0178809 0.024436435 0.11923213 -235.16979 0 1613300 -235.16979 -235.16979 -0.0066023553 -0.016392102 0.013477513 -0.016892478 -235.16979 0 1613400 -235.16979 -235.16979 0.0056062425 0.0014794313 0.0083322504 0.0070070458 -235.16979 0 1613500 -235.16979 -235.16979 -6.727026e-05 0.00053843733 0.00029418812 -0.0010344362 -235.16979 0 1613600 -235.16979 -235.16979 5.7765697e-08 -8.57063e-08 -1.9595348e-07 4.5495687e-07 -235.16979 0 1613695 -235.16979 -235.16979 5.646852e-09 7.8195791e-09 -6.7757994e-09 1.5896776e-08 -235.16979 0 Loop time of 12.1958 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.169742115 -235.169789521 -235.169789521 Force two-norm initial, final = 0.0955241 4.15187e-11 Force max component initial, final = 0.0851289 3.46817e-11 Final line search alpha, max atom move = 1 3.46817e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.198 | 11.198 | 11.198 | 0.0 | 91.82 Neigh | 0.065034 | 0.065034 | 0.065034 | 0.0 | 0.53 Comm | 0.30219 | 0.30219 | 0.30219 | 0.0 | 2.48 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.01 Other | | 0.6281 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613695 -235.1777 -235.1777 -8.7012116 13.606617 -4.5440948 -35.166157 -235.1777 0 1613700 -235.17773 -235.17773 -10.544296 6.6471928 -18.641473 -19.638609 -235.17773 0 1613800 -235.17774 -235.17774 -0.43696535 -0.53977964 -0.66447267 -0.10664373 -235.17774 0 1613900 -235.17774 -235.17774 -0.29101849 -0.76359428 -0.19547306 0.086011854 -235.17774 0 1614000 -235.17774 -235.17774 -0.072156917 0.57627192 -0.0044372145 -0.78830546 -235.17774 0 1614100 -235.17774 -235.17774 -0.2246007 -0.36130823 -0.050222685 -0.26227119 -235.17774 0 1614200 -235.17774 -235.17774 0.020427599 -0.0029030809 0.022664346 0.041521533 -235.17774 0 1614300 -235.17774 -235.17774 0.00089438249 -0.031545964 0.10488138 -0.070652268 -235.17774 0 1614393 -235.17774 -235.17774 -0.0012964414 -0.0045643261 -0.0011470066 0.0018220084 -235.17774 0 Loop time of 13.6582 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 = -235.177702475 -235.177742815 -235.177742815 Force two-norm initial, final = 0.0852539 2.24904e-05 Force max component initial, final = 0.0767242 9.95785e-06 Final line search alpha, max atom move = 1 9.95785e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.473 | 12.473 | 12.473 | 0.0 | 91.32 Neigh | 0.086675 | 0.086675 | 0.086675 | 0.0 | 0.63 Comm | 0.26807 | 0.26807 | 0.26807 | 0.0 | 1.96 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0020454 | 0.0020454 | 0.0020454 | 0.0 | 0.01 Other | | 0.8279 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614393 -235.20209 -235.20209 -25.520193 43.239055 -13.922601 -105.87703 -235.20209 0 1614400 -235.20228 -235.20228 6.2298823 6.3175459 4.5324257 7.8396754 -235.20228 0 1614500 -235.20238 -235.20238 -4.7239971 -1.9571335 -6.8515835 -5.3632741 -235.20238 0 1614600 -235.20238 -235.20238 0.47947085 0.1455138 0.26993201 1.0229668 -235.20238 0 1614700 -235.20238 -235.20238 -0.0099998507 0.026811466 -0.12315686 0.066345837 -235.20238 0 1614800 -235.20238 -235.20238 -0.040177695 -0.048400107 -0.0021826687 -0.069950309 -235.20238 0 1614900 -235.20238 -235.20238 -0.003322762 0.036185433 -0.022204149 -0.023949569 -235.20238 0 1615000 -235.20238 -235.20238 0.00050143047 -0.00056331283 0.0014833399 0.00058426435 -235.20238 0 1615100 -235.20238 -235.20238 -0.0011232951 -0.0014362763 -0.00049952468 -0.0014340843 -235.20238 0 1615200 -235.20238 -235.20238 -0.00012488513 0.00036355553 0.0015089178 -0.0022471288 -235.20238 0 1615300 -235.20238 -235.20238 -9.8330638e-07 0.00029345296 0.00028663591 -0.00058303879 -235.20238 0 1615400 -235.20238 -235.20238 -8.8559408e-09 3.3271248e-09 -1.1165202e-08 -1.8729745e-08 -235.20238 0 1615423 -235.20238 -235.20238 -1.1032245e-09 6.0733387e-09 -2.2802864e-08 1.3419852e-08 -235.20238 0 Loop time of 20.2077 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202087714 -235.202377739 -235.202377739 Force two-norm initial, final = 0.257042 6.43607e-11 Force max component initial, final = 0.230992 4.97465e-11 Final line search alpha, max atom move = 1 4.97465e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 91.97 Neigh | 0.31148 | 0.31148 | 0.31148 | 0.0 | 1.54 Comm | 0.39771 | 0.39771 | 0.39771 | 0.0 | 1.97 Output | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.00 Modify | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 0.01 Other | | 0.9094 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1615423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615423 -235.24228 -235.24228 -42.815696 69.687826 -23.202676 -174.93224 -235.24228 0 1615500 -235.24304 -235.24304 0.8470986 0.79408515 0.65100156 1.0962091 -235.24304 0 1615600 -235.24305 -235.24305 -0.41107598 -0.75505871 0.017491629 -0.49566087 -235.24305 0 1615700 -235.24305 -235.24305 -0.12224491 0.020162306 -0.36048895 -0.026408084 -235.24305 0 1615800 -235.24305 -235.24305 -0.021253854 0.020280724 0.0077929729 -0.091835258 -235.24305 0 1615900 -235.24305 -235.24305 -0.030126151 -0.04743042 -0.016571848 -0.026376184 -235.24305 0 1616000 -235.24305 -235.24305 0.012034048 0.0093381845 0.023997304 0.0027666536 -235.24305 0 1616100 -235.24305 -235.24305 0.0095381781 0.0077379045 0.01382603 0.0070506002 -235.24305 0 1616200 -235.24305 -235.24305 0.00066713836 0.00071992472 0.00065446161 0.00062702876 -235.24305 0 1616300 -235.24305 -235.24305 -1.4200777e-08 -9.1238269e-08 2.6257823e-08 2.2378115e-08 -235.24305 0 1616400 -235.24305 -235.24305 -2.3023079e-08 -3.4953668e-08 -4.2747832e-08 8.6322609e-09 -235.24305 0 1616444 -235.24305 -235.24305 -1.6261401e-09 -1.7794579e-09 1.8803006e-09 -4.9792631e-09 -235.24305 0 Loop time of 20.1155 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.242278813 -235.24305142 -235.24305142 Force two-norm initial, final = 0.422983 1.28027e-11 Force max component initial, final = 0.38162 1.08628e-11 Final line search alpha, max atom move = 1 1.08628e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 90.60 Neigh | 0.34848 | 0.34848 | 0.34848 | 0.0 | 1.73 Comm | 0.39392 | 0.39392 | 0.39392 | 0.0 | 1.96 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.019239 | 0.019239 | 0.019239 | 0.0 | 0.10 Other | | 1.129 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616444 -235.29719 -235.29719 -57.807484 93.703612 -31.693414 -235.43265 -235.29719 0 1616500 -235.29854 -235.29854 3.3577233 12.69823 -2.7098879 0.084827989 -235.29854 0 1616600 -235.2986 -235.2986 -0.74905742 2.4300497 -0.14537746 -4.5318445 -235.2986 0 1616700 -235.29861 -235.29861 0.43470202 -0.77438457 1.2535164 0.82497422 -235.29861 0 1616800 -235.29861 -235.29861 0.0072014258 -0.052862469 -0.086471517 0.16093826 -235.29861 0 1616900 -235.29861 -235.29861 -0.022366793 -0.039445284 0.11305156 -0.14070665 -235.29861 0 1617000 -235.29861 -235.29861 0.015795183 0.034133836 0.027185987 -0.013934273 -235.29861 0 1617100 -235.29861 -235.29861 -0.0085033696 -0.020788949 -0.011072485 0.0063513258 -235.29861 0 1617200 -235.29861 -235.29861 0.00035771103 -0.00014301381 -0.00018031795 0.0013964649 -235.29861 0 1617300 -235.29861 -235.29861 2.2233739e-07 -3.5154592e-07 -3.7444009e-06 4.762959e-06 -235.29861 0 1617400 -235.29861 -235.29861 5.7198802e-08 7.7871042e-08 4.5925531e-08 4.7799832e-08 -235.29861 0 1617443 -235.29861 -235.29861 4.4113051e-09 1.22948e-08 1.6157444e-08 -1.5218328e-08 -235.29861 0 Loop time of 20.5025 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29718959 -235.29860884 -235.29860884 Force two-norm initial, final = 0.56933 5.59507e-11 Force max component initial, final = 0.513535 3.52393e-11 Final line search alpha, max atom move = 1 3.52393e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.929 | 17.929 | 17.929 | 0.0 | 87.45 Neigh | 1.0256 | 1.0256 | 1.0256 | 0.0 | 5.00 Comm | 0.4119 | 0.4119 | 0.4119 | 0.0 | 2.01 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.019778 | 0.019778 | 0.019778 | 0.0 | 0.10 Other | | 1.115 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 136 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 : 1617443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617443 -235.36502 -235.36502 -69.848818 115.63443 -38.958686 -286.2222 -235.36502 0 1617500 -235.36708 -235.36708 6.0637468 11.363606 2.580483 4.247152 -235.36708 0 1617600 -235.36715 -235.36715 -0.1430902 0.59622366 0.98871584 -2.0142101 -235.36715 0 1617700 -235.36715 -235.36715 -0.016254265 0.076332219 -0.43294122 0.3078462 -235.36715 0 1617800 -235.36715 -235.36715 -0.33921917 1.0584671 -0.88080039 -1.1953242 -235.36715 0 1617900 -235.36715 -235.36715 -0.035925604 0.075560599 -0.035375256 -0.14796215 -235.36715 0 1618000 -235.36715 -235.36715 -0.14154011 -0.12534293 -0.12789985 -0.17137755 -235.36715 0 1618100 -235.36715 -235.36715 0.084733582 0.096987261 0.049253577 0.10795991 -235.36715 0 1618200 -235.36715 -235.36715 -0.0055843314 -0.014989422 0.001406208 -0.0031697801 -235.36715 0 1618300 -235.36715 -235.36715 -6.3198878e-06 -7.9024862e-06 3.0733989e-06 -1.4130576e-05 -235.36715 0 1618400 -235.36715 -235.36715 -3.0785322e-08 7.9973401e-08 2.464787e-08 -1.9697724e-07 -235.36715 0 1618500 -235.36715 -235.36715 1.9417612e-08 1.9498278e-08 2.4249305e-08 1.4505252e-08 -235.36715 0 1618600 -235.36715 -235.36715 -3.6306898e-09 -3.2612805e-09 -3.6562327e-09 -3.9745562e-09 -235.36715 0 1618700 -235.36715 -235.36715 2.0741431e-10 -5.6583114e-10 2.3079188e-10 9.572822e-10 -235.36715 0 1618710 -235.36715 -235.36715 4.4258587e-09 3.5276485e-09 7.5363729e-09 2.2135549e-09 -235.36715 0 Loop time of 25.0738 on 1 procs for 1267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.365017429 -235.36715225 -235.36715225 Force two-norm initial, final = 0.693635 1.88324e-11 Force max component initial, final = 0.624207 1.64336e-11 Final line search alpha, max atom move = 1 1.64336e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.478 | 22.478 | 22.478 | 0.0 | 89.65 Neigh | 0.62456 | 0.62456 | 0.62456 | 0.0 | 2.49 Comm | 0.58242 | 0.58242 | 0.58242 | 0.0 | 2.32 Output | 0.016945 | 0.016945 | 0.016945 | 0.0 | 0.07 Modify | 0.036052 | 0.036052 | 0.036052 | 0.0 | 0.14 Other | | 1.336 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618710 -235.44302 -235.44302 -79.085699 131.38846 -44.97067 -323.67489 -235.44302 0 1618800 -235.44578 -235.44578 -1.1315485 -0.32625492 -3.6219185 0.55352796 -235.44578 0 1618900 -235.44581 -235.44581 -0.63241595 -0.88520569 -0.279153 -0.73288915 -235.44581 0 1619000 -235.44581 -235.44581 -0.53323878 -0.045358023 0.053861526 -1.6082199 -235.44581 0 1619100 -235.44581 -235.44581 -0.00033505787 0.11631926 -0.047041385 -0.070283052 -235.44581 0 1619200 -235.44581 -235.44581 -0.16215886 -0.06180298 -0.44917724 0.024503637 -235.44581 0 1619300 -235.44581 -235.44581 0.0039369714 0.0034776737 0.0056532225 0.002680018 -235.44581 0 1619358 -235.44581 -235.44581 -0.0057981084 -0.005355384 0.004048067 -0.016087008 -235.44581 0 Loop time of 13.2119 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 = -235.443024209 -235.445814327 -235.445814327 Force two-norm initial, final = 0.785195 3.93537e-05 Force max component initial, final = 0.705735 3.50793e-05 Final line search alpha, max atom move = 1 3.50793e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 88.16 Neigh | 0.59602 | 0.59602 | 0.59602 | 0.0 | 4.51 Comm | 0.31163 | 0.31163 | 0.31163 | 0.0 | 2.36 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0181 | 0.0181 | 0.0181 | 0.0 | 0.14 Other | | 0.6377 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1619358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619358 -235.52727 -235.52727 -84.1691 140.88333 -49.611527 -343.7791 -235.52727 0 1619400 -235.53033 -235.53033 16.377008 18.136253 32.277425 -1.2826531 -235.53033 0 1619500 -235.53048 -235.53048 -0.37981836 -0.14981124 -0.66282959 -0.32681423 -235.53048 0 1619600 -235.53048 -235.53048 0.41754504 0.40523559 0.629086 0.21831353 -235.53048 0 1619700 -235.53048 -235.53048 -0.12595334 -0.061623413 -0.04981655 -0.26642007 -235.53048 0 1619800 -235.53048 -235.53048 0.077494141 0.31570084 -0.094655803 0.011437382 -235.53048 0 1619900 -235.53048 -235.53048 0.018143249 0.0058319007 0.017499522 0.031098324 -235.53048 0 1620000 -235.53048 -235.53048 0.0013197951 0.001737569 0.0043045116 -0.0020826954 -235.53048 0 1620100 -235.53048 -235.53048 3.7194804e-05 5.6466313e-05 -5.897651e-05 0.00011409461 -235.53048 0 1620200 -235.53048 -235.53048 1.2249828e-08 1.066417e-08 2.154801e-09 2.3930512e-08 -235.53048 0 1620289 -235.53048 -235.53048 1.389174e-09 6.3907216e-10 4.4693501e-09 -9.4090034e-10 -235.53048 0 Loop time of 18.7624 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.527271823 -235.530481799 -235.530481799 Force two-norm initial, final = 0.835598 1.10757e-11 Force max component initial, final = 0.749391 9.74128e-12 Final line search alpha, max atom move = 1 9.74128e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.609 | 16.609 | 16.609 | 0.0 | 88.52 Neigh | 0.64461 | 0.64461 | 0.64461 | 0.0 | 3.44 Comm | 0.44919 | 0.44919 | 0.44919 | 0.0 | 2.39 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0028615 | 0.0028615 | 0.0028615 | 0.0 | 0.02 Other | | 1.056 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620289 -235.61234 -235.61234 -83.866888 141.83759 -51.52939 -341.90886 -235.61234 0 1620300 -235.61492 -235.61492 -37.696516 -74.976505 -54.312274 16.199232 -235.61492 0 1620400 -235.61554 -235.61554 4.0289608 1.9670129 6.1128754 4.0069941 -235.61554 0 1620500 -235.61558 -235.61558 -1.5396652 -0.75828032 -2.5239294 -1.336786 -235.61558 0 1620600 -235.61558 -235.61558 0.16806307 -0.22929563 0.19353847 0.53994637 -235.61558 0 1620700 -235.61558 -235.61558 -0.0039125377 -0.021699166 -0.0093642792 0.019325832 -235.61558 0 1620800 -235.61558 -235.61558 0.024959634 -0.010205137 8.5769582e-05 0.08499827 -235.61558 0 1620900 -235.61558 -235.61558 0.0026365482 0.00045322327 0.0015372406 0.0059191807 -235.61558 0 1620961 -235.61558 -235.61558 -0.0036507554 -0.0016024712 -0.0028140766 -0.0065357184 -235.61558 0 Loop time of 14.0874 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.612339812 -235.615576771 -235.615576771 Force two-norm initial, final = 0.833107 1.63859e-05 Force max component initial, final = 0.745129 1.42453e-05 Final line search alpha, max atom move = 1 1.42453e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 85.85 Neigh | 1.0029 | 1.0029 | 1.0029 | 0.0 | 7.12 Comm | 0.31181 | 0.31181 | 0.31181 | 0.0 | 2.21 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.01 Other | | 0.6768 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 145 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 : 1620961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620961 -235.69131 -235.69131 -76.838212 132.03246 -50.426538 -312.12055 -235.69131 0 1621000 -235.69394 -235.69394 -3.3821459 -3.5178919 -1.1699934 -5.4585525 -235.69394 0 1621100 -235.69407 -235.69407 -0.054795105 -0.18396453 -0.68119722 0.70077643 -235.69407 0 1621200 -235.69407 -235.69407 0.5069245 0.33396599 0.39909885 0.78770866 -235.69407 0 1621300 -235.69407 -235.69407 0.099634922 -0.19667689 -0.17426695 0.6698486 -235.69407 0 1621400 -235.69407 -235.69407 0.078851935 -0.022733838 0.10528357 0.15400607 -235.69407 0 1621500 -235.69407 -235.69407 -0.0012866382 -0.020456854 -0.0091684851 0.025765424 -235.69407 0 1621600 -235.69407 -235.69407 0.014242025 0.056753753 -0.048457835 0.034430159 -235.69407 0 1621627 -235.69407 -235.69407 -0.0055692079 -0.0017883726 -0.0025017133 -0.012417538 -235.69407 0 Loop time of 13.6126 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.691310153 -235.694070375 -235.694070375 Force two-norm initial, final = 0.763811 4.03636e-05 Force max component initial, final = 0.680046 2.70588e-05 Final line search alpha, max atom move = 1 2.70588e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.056 | 12.056 | 12.056 | 0.0 | 88.57 Neigh | 0.67956 | 0.67956 | 0.67956 | 0.0 | 4.99 Comm | 0.22506 | 0.22506 | 0.22506 | 0.0 | 1.65 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.018162 | 0.018162 | 0.018162 | 0.0 | 0.13 Other | | 0.6334 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 102 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 : 1621627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621627 -235.75611 -235.75611 -62.464693 110.83446 -45.204647 -253.02389 -235.75611 0 1621700 -235.75791 -235.75791 -5.0118554 -6.553645 -1.0456587 -7.4362625 -235.75791 0 1621800 -235.75796 -235.75796 -0.14499506 -1.5149559 1.3021757 -0.222205 -235.75796 0 1621900 -235.75797 -235.75797 0.43820811 0.93341503 0.16325047 0.21795883 -235.75797 0 1622000 -235.75797 -235.75797 0.011742953 0.09723096 -0.04903475 -0.012967352 -235.75797 0 1622100 -235.75797 -235.75797 0.047689282 0.15793182 -0.13721456 0.12235058 -235.75797 0 1622200 -235.75797 -235.75797 0.065370553 0.059820559 0.10784473 0.02844637 -235.75797 0 1622300 -235.75797 -235.75797 0.044110713 0.066532375 -0.017426826 0.083226591 -235.75797 0 1622400 -235.75797 -235.75797 0.00059329107 0.002270769 -0.0027667117 0.002275816 -235.75797 0 1622500 -235.75797 -235.75797 9.917908e-05 0.0003717838 -0.00095990152 0.00088565496 -235.75797 0 1622540 -235.75797 -235.75797 9.8638678e-06 5.917629e-05 7.3058304e-05 -0.00010264299 -235.75797 0 Loop time of 18.382 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.756114408 -235.75796631 -235.75796631 Force two-norm initial, final = 0.623937 5.71901e-07 Force max component initial, final = 0.551168 2.23616e-07 Final line search alpha, max atom move = 1 2.23616e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.289 | 16.289 | 16.289 | 0.0 | 88.61 Neigh | 0.68502 | 0.68502 | 0.68502 | 0.0 | 3.73 Comm | 0.40735 | 0.40735 | 0.40735 | 0.0 | 2.22 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0027215 | 0.0027215 | 0.0027215 | 0.0 | 0.01 Other | | 0.9976 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1622540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622540 -235.79866 -235.79866 -40.584729 78.674987 -36.115196 -164.31398 -235.79866 0 1622600 -235.79943 -235.79943 -1.7990723 11.552704 -19.294943 2.3450217 -235.79943 0 1622700 -235.79947 -235.79947 -1.0914399 0.25530248 -2.6778395 -0.8517827 -235.79947 0 1622800 -235.79947 -235.79947 0.78238365 1.4677692 0.69450277 0.184879 -235.79947 0 1622900 -235.79947 -235.79947 0.53392793 0.27211189 0.07766155 1.2520103 -235.79947 0 1623000 -235.79947 -235.79947 0.058954792 0.31874883 0.14035902 -0.28224348 -235.79947 0 1623100 -235.79947 -235.79947 0.036950938 0.094215585 0.01054755 0.0060896795 -235.79947 0 1623108 -235.79947 -235.79947 0.00015720598 0.034455247 -0.026710398 -0.0072732306 -235.79947 0 Loop time of 11.9494 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.79866439 -235.799474547 -235.799474547 Force two-norm initial, final = 0.413895 0.000108365 Force max component initial, final = 0.357869 7.50213e-05 Final line search alpha, max atom move = 1 7.50213e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 84.83 Neigh | 0.92546 | 0.92546 | 0.92546 | 0.0 | 7.74 Comm | 0.38025 | 0.38025 | 0.38025 | 0.0 | 3.18 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.018038 | 0.018038 | 0.018038 | 0.0 | 0.15 Other | | 0.4884 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1623108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623108 -235.81253 -235.81253 -13.12893 36.924372 -23.319273 -52.99189 -235.81253 0 1623200 -235.81265 -235.81265 0.17657065 0.51169395 -0.54407047 0.56208846 -235.81265 0 1623300 -235.81265 -235.81265 1.9691751 2.0955121 2.9804569 0.83155631 -235.81265 0 1623400 -235.81265 -235.81265 0.03064789 -0.14750625 -0.020782812 0.26023273 -235.81265 0 1623500 -235.81265 -235.81265 0.035976238 0.036775353 0.045484302 0.02566906 -235.81265 0 1623600 -235.81265 -235.81265 -0.010179523 -0.0088898366 -0.020603115 -0.0010456168 -235.81265 0 1623700 -235.81265 -235.81265 -0.01771196 -0.011177396 -0.033093523 -0.008864961 -235.81265 0 1623754 -235.81265 -235.81265 0.0013839691 0.013889289 -0.00088154185 -0.0088558393 -235.81265 0 Loop time of 12.6004 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.812531028 -235.812648017 -235.812648017 Force two-norm initial, final = 0.153173 4.0977e-05 Force max component initial, final = 0.115402 3.02437e-05 Final line search alpha, max atom move = 1 3.02437e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.497 | 11.497 | 11.497 | 0.0 | 91.24 Neigh | 0.20381 | 0.20381 | 0.20381 | 0.0 | 1.62 Comm | 0.30043 | 0.30043 | 0.30043 | 0.0 | 2.38 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 0.01 Other | | 0.5975 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1623754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623754 -235.79491 -235.79491 17.819958 -8.6888075 -8.5280127 70.676695 -235.79491 0 1623800 -235.79508 -235.79508 -4.276527 -6.450596 0.30785375 -6.6868387 -235.79508 0 1623900 -235.79508 -235.79508 -0.09619773 0.062689774 -0.9202941 0.56901114 -235.79508 0 1624000 -235.79509 -235.79509 0.044949713 0.018998846 -0.015546776 0.13139707 -235.79509 0 1624100 -235.79509 -235.79509 -0.010217839 0.0081398496 0.028677072 -0.067470437 -235.79509 0 1624200 -235.79509 -235.79509 -0.00040268977 0.005177218 9.5030676e-05 -0.006480318 -235.79509 0 1624300 -235.79509 -235.79509 -3.0204488e-06 -3.490725e-06 1.2050209e-05 -1.7620831e-05 -235.79509 0 1624400 -235.79509 -235.79509 -5.1272888e-08 4.8777796e-07 -4.3153744e-07 -2.1005918e-07 -235.79509 0 1624500 -235.79509 -235.79509 4.9127964e-10 2.7474506e-09 2.9210594e-09 -4.1946711e-09 -235.79509 0 1624565 -235.79509 -235.79509 -2.0886827e-09 -4.7360468e-09 -2.8775703e-09 1.347569e-09 -235.79509 0 Loop time of 15.8397 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.794914649 -235.795085877 -235.795085877 Force two-norm initial, final = 0.161612 1.42654e-11 Force max component initial, final = 0.153909 1.03142e-11 Final line search alpha, max atom move = 1 1.03142e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.564 | 14.564 | 14.564 | 0.0 | 91.94 Neigh | 0.19668 | 0.19668 | 0.19668 | 0.0 | 1.24 Comm | 0.31829 | 0.31829 | 0.31829 | 0.0 | 2.01 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.018298 | 0.018298 | 0.018298 | 0.0 | 0.12 Other | | 0.7423 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1624565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624565 -235.74766 -235.74766 47.320351 -55.068688 6.8195181 190.21022 -235.74766 0 1624600 -235.74858 -235.74858 -22.171149 -23.018571 -9.3230334 -34.171842 -235.74858 0 1624700 -235.74866 -235.74866 -3.2427278 1.1884153 -6.4685565 -4.4480421 -235.74866 0 1624800 -235.74867 -235.74867 0.62745062 1.4445496 0.45987409 -0.022071783 -235.74867 0 1624900 -235.74867 -235.74867 0.24085785 0.065178777 0.36646086 0.29093392 -235.74867 0 1625000 -235.74867 -235.74867 0.062555706 0.060595505 0.040900274 0.086171338 -235.74867 0 1625100 -235.74867 -235.74867 -0.0011990877 -0.041214134 -0.011252781 0.048869652 -235.74867 0 1625200 -235.74867 -235.74867 -0.012421936 -0.010546478 0.0097143953 -0.036433725 -235.74867 0 1625208 -235.74867 -235.74867 -0.0034030972 -0.017978131 -0.0084709233 0.016239763 -235.74867 0 Loop time of 12.8682 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.747657264 -235.748670883 -235.748670883 Force two-norm initial, final = 0.443266 7.95051e-05 Force max component initial, final = 0.41423 3.91616e-05 Final line search alpha, max atom move = 1 3.91616e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.489 | 11.489 | 11.489 | 0.0 | 89.28 Neigh | 0.4539 | 0.4539 | 0.4539 | 0.0 | 3.53 Comm | 0.21602 | 0.21602 | 0.21602 | 0.0 | 1.68 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.01 Other | | 0.7075 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1625208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625208 -235.67673 -235.67673 71.883439 -94.64191 19.568651 290.72358 -235.67673 0 1625300 -235.67896 -235.67896 0.031440445 2.6184401 -2.1114902 -0.41262851 -235.67896 0 1625400 -235.679 -235.679 -0.51853007 -3.9911095 1.4046506 1.0308687 -235.679 0 1625500 -235.679 -235.679 0.085860852 0.087263681 0.16357791 0.0067409672 -235.679 0 1625600 -235.679 -235.679 0.0089787056 0.023119526 -0.0020741472 0.0058907378 -235.679 0 1625700 -235.679 -235.679 -0.00011457929 -0.00019268015 -2.6095625e-05 -0.0001249621 -235.679 0 1625800 -235.679 -235.679 -2.0810606e-07 -2.7434221e-06 7.2789526e-07 1.3912086e-06 -235.679 0 1625877 -235.679 -235.679 2.909251e-10 3.0937343e-10 1.3712479e-09 -8.07846e-10 -235.679 0 Loop time of 13.6896 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.676730241 -235.678996418 -235.678996418 Force two-norm initial, final = 0.684565 6.98446e-12 Force max component initial, final = 0.633199 2.98692e-12 Final line search alpha, max atom move = 1 2.98692e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 86.07 Neigh | 0.69061 | 0.69061 | 0.69061 | 0.0 | 5.04 Comm | 0.34381 | 0.34381 | 0.34381 | 0.0 | 2.51 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.01 Other | | 0.8702 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 107 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 : 1625877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625877 -235.59036 -235.59036 88.995235 -123.79671 28.935427 361.84699 -235.59036 0 1625900 -235.5933 -235.5933 4.3597259 20.710387 16.069337 -23.700546 -235.5933 0 1626000 -235.59374 -235.59374 -14.324484 -8.3473203 -4.1910339 -30.435096 -235.59374 0 1626100 -235.59376 -235.59376 -0.09085187 -0.60410475 0.89173134 -0.5601822 -235.59376 0 1626200 -235.59376 -235.59376 -0.11731899 0.038045518 -0.25515648 -0.134846 -235.59376 0 1626300 -235.59376 -235.59376 0.0037969691 -0.015859175 -0.032088417 0.0593385 -235.59376 0 1626400 -235.59376 -235.59376 0.053606612 0.12522206 -0.030712725 0.0663105 -235.59376 0 1626500 -235.59376 -235.59376 0.0062185838 0.019193961 -0.0025324742 0.0019942648 -235.59376 0 1626600 -235.59376 -235.59376 3.1542877e-05 4.5259029e-05 4.8347793e-06 4.4534823e-05 -235.59376 0 1626700 -235.59376 -235.59376 -6.6284464e-08 -3.9313076e-06 3.7363356e-06 -3.8813401e-09 -235.59376 0 1626753 -235.59376 -235.59376 4.0959174e-09 4.5611339e-09 -3.0541856e-08 3.8268474e-08 -235.59376 0 Loop time of 17.481 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.590355401 -235.593758507 -235.593758507 Force two-norm initial, final = 0.856526 1.2007e-10 Force max component initial, final = 0.788253 8.33529e-11 Final line search alpha, max atom move = 1 8.33529e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.482 | 15.482 | 15.482 | 0.0 | 88.56 Neigh | 0.56691 | 0.56691 | 0.56691 | 0.0 | 3.24 Comm | 0.36119 | 0.36119 | 0.36119 | 0.0 | 2.07 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.018637 | 0.018637 | 0.018637 | 0.0 | 0.11 Other | | 1.052 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1626753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626753 -235.49697 -235.49697 98.493492 -140.911 35.232483 401.15899 -235.49697 0 1626800 -235.50088 -235.50088 3.3913526 17.039605 5.1189001 -11.984447 -235.50088 0 1626900 -235.50102 -235.50102 0.23439003 -2.2647828 0.55005095 2.417902 -235.50102 0 1627000 -235.50103 -235.50103 -0.023307519 -0.024706314 -0.061317243 0.016101 -235.50103 0 1627100 -235.50103 -235.50103 -0.15204267 -0.12059719 -0.21004859 -0.12548222 -235.50103 0 1627200 -235.50103 -235.50103 -0.0024669043 0.0038215274 0.00028936645 -0.011511607 -235.50103 0 1627300 -235.50103 -235.50103 8.9740721e-05 1.9606096e-05 -2.6240413e-06 0.00025224011 -235.50103 0 1627400 -235.50103 -235.50103 9.7734929e-06 1.1074118e-05 7.0848567e-06 1.1161504e-05 -235.50103 0 1627485 -235.50103 -235.50103 -1.0646226e-07 -1.3187427e-07 -9.8852136e-08 -8.8660379e-08 -235.50103 0 Loop time of 14.9002 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 = -235.496973499 -235.501026618 -235.501026618 Force two-norm initial, final = 0.952364 1.02216e-09 Force max component initial, final = 0.874096 2.87492e-10 Final line search alpha, max atom move = 1 2.87492e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 86.93 Neigh | 0.7521 | 0.7521 | 0.7521 | 0.0 | 5.05 Comm | 0.46614 | 0.46614 | 0.46614 | 0.0 | 3.13 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.034411 | 0.034411 | 0.034411 | 0.0 | 0.23 Other | | 0.6941 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627485 -235.5527 -235.5527 -52.780609 -1.9013787 58.200494 -214.64094 -235.5527 0 1627500 -235.55374 -235.55374 -10.741487 -5.9746987 -12.082219 -14.167543 -235.55374 0 1627600 -235.55394 -235.55394 0.31437006 -0.92506831 -0.7872382 2.6554167 -235.55394 0 1627700 -235.55394 -235.55394 0.67783186 0.24707741 0.77256366 1.0138545 -235.55394 0 1627800 -235.55394 -235.55394 0.12107328 -0.25782349 -0.0094621585 0.6305055 -235.55394 0 1627900 -235.55394 -235.55394 -0.053425497 0.031036143 -0.049798475 -0.14151416 -235.55394 0 1628000 -235.55394 -235.55394 -0.014869169 -0.012279485 -0.0025294672 -0.029798556 -235.55394 0 1628100 -235.55394 -235.55394 0.00066095519 0.00075493944 0.0001353447 0.0010925814 -235.55394 0 1628200 -235.55394 -235.55394 -0.00013502279 -9.1056675e-05 -0.00017827788 -0.00013573382 -235.55394 0 1628300 -235.55394 -235.55394 2.4977183e-08 6.1069447e-08 2.5635515e-08 -1.1773413e-08 -235.55394 0 1628400 -235.55394 -235.55394 -1.5646445e-09 -3.629465e-09 -4.14214e-10 -6.5025457e-10 -235.55394 0 1628500 -235.55394 -235.55394 -3.2067791e-09 -1.7394684e-09 -4.4257953e-09 -3.4550735e-09 -235.55394 0 1628529 -235.55394 -235.55394 1.9775637e-09 4.913011e-09 8.210704e-10 1.986098e-10 -235.55394 0 Loop time of 20.6819 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.552703903 -235.553943411 -235.553943411 Force two-norm initial, final = 0.497124 1.09768e-11 Force max component initial, final = 0.467812 1.07064e-11 Final line search alpha, max atom move = 1 1.07064e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.489 | 18.489 | 18.489 | 0.0 | 89.40 Neigh | 0.63635 | 0.63635 | 0.63635 | 0.0 | 3.08 Comm | 0.5125 | 0.5125 | 0.5125 | 0.0 | 2.48 Output | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.00 Modify | 0.0026968 | 0.0026968 | 0.0026968 | 0.0 | 0.01 Other | | 1.041 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1628529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628529 -235.46229 -235.46229 93.450239 -150.38184 49.179597 381.55296 -235.46229 0 1628600 -235.46587 -235.46587 5.1686399 9.2286951 2.2538128 4.0234118 -235.46587 0 1628700 -235.46594 -235.46594 -1.8885695 -0.59485774 -2.0421582 -3.0286926 -235.46594 0 1628800 -235.46594 -235.46594 -0.35004251 -0.22643141 -0.25353907 -0.57015706 -235.46594 0 1628900 -235.46594 -235.46594 0.03125376 -0.10342305 -0.07440635 0.27159068 -235.46594 0 1629000 -235.46594 -235.46594 0.03022285 0.21506046 0.022262948 -0.14665485 -235.46594 0 1629100 -235.46595 -235.46595 -0.023850935 0.10579536 -0.027711907 -0.14963626 -235.46595 0 1629200 -235.46595 -235.46595 0.083829709 -0.014445438 0.066103623 0.19983094 -235.46595 0 1629300 -235.46595 -235.46595 0.049875501 0.048589226 0.091209113 0.0098281649 -235.46595 0 1629400 -235.46595 -235.46595 -0.00013632018 -0.0001887035 -0.0094573109 0.0092370538 -235.46595 0 1629500 -235.46595 -235.46595 -0.014017427 -0.02202158 0.00069336556 -0.020724066 -235.46595 0 1629600 -235.46595 -235.46595 -0.0055832858 -0.0061887888 -0.005879249 -0.0046818196 -235.46595 0 1629700 -235.46595 -235.46595 -2.0338519e-05 -1.6475632e-05 -1.1329098e-05 -3.3210828e-05 -235.46595 0 1629787 -235.46595 -235.46595 -7.6035854e-07 -1.0537566e-06 -9.6469955e-07 -2.6261946e-07 -235.46595 0 Loop time of 24.7514 on 1 procs for 1258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462288088 -235.465945086 -235.465945086 Force two-norm initial, final = 0.921255 3.18362e-09 Force max component initial, final = 0.831471 2.29748e-09 Final line search alpha, max atom move = 1 2.29748e-09 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.373 | 22.373 | 22.373 | 0.0 | 90.39 Neigh | 0.60536 | 0.60536 | 0.60536 | 0.0 | 2.45 Comm | 0.55254 | 0.55254 | 0.55254 | 0.0 | 2.23 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.00 Modify | 0.0033338 | 0.0033338 | 0.0033338 | 0.0 | 0.01 Other | | 1.217 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1629787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629787 -235.37846 -235.37846 89.80955 -144.74979 46.071939 368.1065 -235.37846 0 1629800 -235.38111 -235.38111 53.712155 26.273061 92.950684 41.912719 -235.38111 0 1629900 -235.3818 -235.3818 10.499159 10.760277 13.971301 6.7658999 -235.3818 0 1630000 -235.38181 -235.38181 0.38905509 0.92923695 0.11172552 0.1262028 -235.38181 0 1630100 -235.38181 -235.38181 0.3354363 0.32203634 0.37428622 0.30998634 -235.38181 0 1630200 -235.38181 -235.38181 -0.0021684608 0.15513739 0.013271011 -0.17491378 -235.38181 0 1630300 -235.38181 -235.38181 -0.074882056 -0.05017465 -0.080129826 -0.094341691 -235.38181 0 1630400 -235.38181 -235.38181 -0.023499533 0.029630558 -0.053068875 -0.047060282 -235.38181 0 1630500 -235.38181 -235.38181 -0.12774721 -0.13862474 -0.12153467 -0.12308222 -235.38181 0 1630600 -235.38181 -235.38181 0.0083712838 0.0055778265 0.0091873187 0.010348706 -235.38181 0 1630700 -235.38181 -235.38181 -0.0013916776 -0.0015314537 -0.0014924912 -0.001151088 -235.38181 0 1630800 -235.38181 -235.38181 2.3924619e-05 4.8130567e-05 2.2452977e-05 1.1903128e-06 -235.38181 0 1630900 -235.38181 -235.38181 -2.6899267e-06 -2.7739147e-06 -3.2116504e-06 -2.0842151e-06 -235.38181 0 1631000 -235.38181 -235.38181 8.8248554e-10 5.43458e-09 -3.5413879e-10 -2.4329846e-09 -235.38181 0 1631005 -235.38181 -235.38181 7.4707148e-10 1.4793852e-09 -1.9011229e-09 2.6629521e-09 -235.38181 0 Loop time of 24.034 on 1 procs for 1218 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378460377 -235.38180676 -235.38180676 Force two-norm initial, final = 0.888159 9.22208e-12 Force max component initial, final = 0.802376 5.80391e-12 Final line search alpha, max atom move = 1 5.80391e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.367 | 21.367 | 21.367 | 0.0 | 88.90 Neigh | 0.65172 | 0.65172 | 0.65172 | 0.0 | 2.71 Comm | 0.56659 | 0.56659 | 0.56659 | 0.0 | 2.36 Output | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.00 Modify | 0.0031886 | 0.0031886 | 0.0031886 | 0.0 | 0.01 Other | | 1.445 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631005 -235.30354 -235.30354 81.725791 -130.3395 41.438522 334.07835 -235.30354 0 1631100 -235.30624 -235.30624 -6.9069204 0.44661084 -10.811258 -10.356114 -235.30624 0 1631200 -235.30625 -235.30625 1.7375177 1.001337 1.1415804 3.0696357 -235.30625 0 1631300 -235.30625 -235.30625 0.0066461362 0.046768743 0.14479551 -0.17162584 -235.30625 0 1631400 -235.30625 -235.30625 0.21064776 0.29375612 0.16161315 0.17657401 -235.30625 0 1631500 -235.30625 -235.30625 -0.011199943 -0.063138827 0.037818379 -0.0082793812 -235.30625 0 1631600 -235.30625 -235.30625 0.044720524 0.052963619 0.037320872 0.043877079 -235.30625 0 1631700 -235.30625 -235.30625 -0.013506069 -0.025551576 -0.0010602304 -0.0139064 -235.30625 0 1631800 -235.30625 -235.30625 8.199463e-06 3.2492314e-05 -6.9670513e-06 -9.2687394e-07 -235.30625 0 1631836 -235.30625 -235.30625 5.3946878e-06 -1.6091736e-05 1.9067921e-05 1.3207879e-05 -235.30625 0 Loop time of 16.3675 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303543214 -235.306254157 -235.306254157 Force two-norm initial, final = 0.805032 6.23834e-08 Force max component initial, final = 0.728389 4.15797e-08 Final line search alpha, max atom move = 1 4.15797e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.591 | 14.591 | 14.591 | 0.0 | 89.15 Neigh | 0.47814 | 0.47814 | 0.47814 | 0.0 | 2.92 Comm | 0.30084 | 0.30084 | 0.30084 | 0.0 | 1.84 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0023553 | 0.0023553 | 0.0023553 | 0.0 | 0.01 Other | | 0.9948 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1631836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631836 -235.2407 -235.2407 68.403216 -110.69577 33.796086 282.10933 -235.2407 0 1631900 -235.24257 -235.24257 21.039428 -0.48358878 34.659618 28.942255 -235.24257 0 1632000 -235.24263 -235.24263 1.9748803 4.0348351 -1.6785545 3.5683602 -235.24263 0 1632100 -235.24263 -235.24263 -0.10540402 -0.45929424 -0.12287769 0.26595985 -235.24263 0 1632200 -235.24263 -235.24263 0.05848866 0.029705588 0.1174006 0.028359792 -235.24263 0 1632300 -235.24263 -235.24263 0.10671008 -0.015074806 0.11060282 0.22460222 -235.24263 0 1632400 -235.24263 -235.24263 0.033959363 0.060443422 -0.024471702 0.06590637 -235.24263 0 1632500 -235.24263 -235.24263 0.0033360523 0.015861344 -0.021255732 0.015402545 -235.24263 0 1632600 -235.24263 -235.24263 -0.0017765766 -0.0032831632 -0.0039602568 0.0019136902 -235.24263 0 1632700 -235.24263 -235.24263 0.0056494224 0.012995892 0.013161899 -0.0092095236 -235.24263 0 1632800 -235.24263 -235.24263 -5.1447662e-06 0.00046519391 0.00010212028 -0.00058274849 -235.24263 0 1632900 -235.24263 -235.24263 -6.9437997e-07 4.2624773e-05 4.1864582e-05 -8.6572495e-05 -235.24263 0 1633000 -235.24263 -235.24263 1.6763884e-08 5.192495e-09 1.6420023e-08 2.8679132e-08 -235.24263 0 1633013 -235.24263 -235.24263 -1.0098895e-07 -9.5724172e-08 -1.4591363e-07 -6.1329051e-08 -235.24263 0 Loop time of 4.48786 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240704892 -235.24262943 -235.24262943 Force two-norm initial, final = 0.680033 4.07199e-10 Force max component initial, final = 0.615226 3.1825e-10 Final line search alpha, max atom move = 1 3.1825e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0436 | 4.0436 | 4.0436 | 0.0 | 90.10 Neigh | 0.10346 | 0.10346 | 0.10346 | 0.0 | 2.31 Comm | 0.094711 | 0.094711 | 0.094711 | 0.0 | 2.11 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.01 Modify | 0.0023634 | 0.0023634 | 0.0023634 | 0.0 | 0.05 Other | | 0.2431 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633013 -235.19205 -235.19205 53.414096 -86.004446 26.304163 219.94257 -235.19205 0 1633100 -235.19319 -235.19319 -0.7887384 -1.9999486 2.303244 -2.6695106 -235.19319 0 1633200 -235.19322 -235.19322 0.13616181 0.20852588 0.21480554 -0.014845997 -235.19322 0 1633300 -235.19322 -235.19322 -0.038572651 0.34156107 -0.1170026 -0.34027642 -235.19322 0 1633400 -235.19322 -235.19322 0.059091066 -0.10143657 -0.003760156 0.28246993 -235.19322 0 1633500 -235.19322 -235.19322 0.024490213 -0.054072788 0.0079598408 0.11958359 -235.19322 0 1633600 -235.19322 -235.19322 0.026384838 0.026089067 0.071080478 -0.01801503 -235.19322 0 1633700 -235.19322 -235.19322 0.030481151 0.031973079 0.047311558 0.012158817 -235.19322 0 1633800 -235.19322 -235.19322 0.0022880758 0.012676426 0.053204543 -0.059016742 -235.19322 0 1633900 -235.19322 -235.19322 0.02222126 0.010640361 0.015757177 0.040266243 -235.19322 0 1634000 -235.19322 -235.19322 0.0046875213 0.0042695984 0.011892002 -0.0020990368 -235.19322 0 1634100 -235.19322 -235.19322 -0.0090738951 -0.053018169 0.060276899 -0.034480415 -235.19322 0 1634102 -235.19322 -235.19322 -0.00091277386 0.0015521824 -0.00091882649 -0.0033716775 -235.19322 0 Loop time of 5.55482 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192048268 -235.193215482 -235.193215482 Force two-norm initial, final = 0.529926 1.81505e-05 Force max component initial, final = 0.479749 7.3541e-06 Final line search alpha, max atom move = 1 7.3541e-06 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.917 | 4.917 | 4.917 | 0.0 | 88.52 Neigh | 0.13863 | 0.13863 | 0.13863 | 0.0 | 2.50 Comm | 0.16337 | 0.16337 | 0.16337 | 0.0 | 2.94 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Modify | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.04 Other | | 0.3329 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1634102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634102 -235.15891 -235.15891 35.820862 -59.598425 17.446682 149.61433 -235.15891 0 1634200 -235.15945 -235.15945 0.7129285 0.93904191 -0.8810995 2.0808431 -235.15945 0 1634300 -235.15946 -235.15946 -0.0074584529 0.075278071 -0.26491519 0.16726176 -235.15946 0 1634400 -235.15946 -235.15946 0.079005792 0.3716143 -0.10630388 -0.028293042 -235.15946 0 1634500 -235.15946 -235.15946 -0.019105311 -0.050133898 -0.0099479044 0.0027658685 -235.15946 0 1634600 -235.15946 -235.15946 -0.012828407 0.062512099 -0.044603404 -0.056393917 -235.15946 0 1634700 -235.15946 -235.15946 -0.0074775095 -0.019936675 0.030025665 -0.032521519 -235.15946 0 1634800 -235.15946 -235.15946 -0.020889335 -0.014081676 -0.069967547 0.021381219 -235.15946 0 1634900 -235.15946 -235.15946 -0.0073080093 -0.0066388829 -0.0036964894 -0.011588656 -235.15946 0 1635000 -235.15946 -235.15946 -0.0044377593 -0.0048588469 -0.0067655956 -0.0016888353 -235.15946 0 1635100 -235.15946 -235.15946 0.0025330843 0.004452982 0.0060366565 -0.0028903857 -235.15946 0 1635200 -235.15946 -235.15946 -9.5438844e-05 0.0010352139 -0.0012173458 -0.00010418458 -235.15946 0 1635300 -235.15946 -235.15946 -3.985318e-09 6.1433768e-08 -4.9495676e-08 -2.3894046e-08 -235.15946 0 1635307 -235.15946 -235.15946 7.057682e-09 7.3154727e-09 2.6455741e-08 -1.2598168e-08 -235.15946 0 Loop time of 16.6811 on 1 procs for 1205 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.158906811 -235.159455517 -235.159455517 Force two-norm initial, final = 0.361348 2.3278e-10 Force max component initial, final = 0.326398 5.772e-11 Final line search alpha, max atom move = 1 5.772e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.379 | 15.379 | 15.379 | 0.0 | 92.19 Neigh | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.91 Comm | 0.24365 | 0.24365 | 0.24365 | 0.0 | 1.46 Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 Modify | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 0.02 Other | | 0.9025 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1635307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635307 -235.14205 -235.14205 18.650699 -29.751795 9.4346267 76.269266 -235.14205 0 1635400 -235.1422 -235.1422 -0.48278822 -1.7491799 4.255455 -3.9546398 -235.1422 0 1635500 -235.1422 -235.1422 -0.022958378 0.018501472 0.19943694 -0.28681355 -235.1422 0 1635600 -235.1422 -235.1422 -0.050610395 -0.18214555 0.083983626 -0.053669263 -235.1422 0 1635700 -235.1422 -235.1422 -0.0036953393 -0.0037013225 -0.003233643 -0.0041510525 -235.1422 0 1635800 -235.1422 -235.1422 -0.017207211 -0.014704193 -0.025958993 -0.010958448 -235.1422 0 1635826 -235.1422 -235.1422 -0.0023584227 0.0019151266 -0.00084846902 -0.0081419257 -235.1422 0 Loop time of 10.241 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.142049641 -235.142200786 -235.142200786 Force two-norm initial, final = 0.18407 1.83913e-05 Force max component initial, final = 0.166407 1.77641e-05 Final line search alpha, max atom move = 1 1.77641e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1604 | 9.1604 | 9.1604 | 0.0 | 89.45 Neigh | 0.19214 | 0.19214 | 0.19214 | 0.0 | 1.88 Comm | 0.2589 | 0.2589 | 0.2589 | 0.0 | 2.53 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 0.628 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1635826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635826 -235.14185 -235.14185 -0.087516138 -1.261769 -0.11693537 1.1161559 -235.14185 0 1635900 -235.14186 -235.14186 -0.053225768 -0.21130991 -0.049357846 0.10099045 -235.14186 0 1636000 -235.14186 -235.14186 -0.51993839 -0.32950843 -0.22772012 -1.0025866 -235.14186 0 1636100 -235.14186 -235.14186 -0.085757799 -0.097251509 -0.006076668 -0.15394522 -235.14186 0 1636125 -235.14186 -235.14186 -0.016008887 -0.024038856 -0.01367473 -0.010313074 -235.14186 0 Loop time of 5.81688 on 1 procs for 299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.141848877 -235.141859637 -235.141859637 Force two-norm initial, final = 0.0111274 7.05996e-05 Force max component initial, final = 0.00398171 5.2452e-05 Final line search alpha, max atom move = 1 5.2452e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2087 | 5.2087 | 5.2087 | 0.0 | 89.54 Neigh | 0.092128 | 0.092128 | 0.092128 | 0.0 | 1.58 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 2.09 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.01702 | 0.01702 | 0.01702 | 0.0 | 0.29 Other | | 0.3773 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636125 -235.15829 -235.15829 -17.663651 28.1337 -9.0350156 -72.089638 -235.15829 0 1636200 -235.15843 -235.15843 -0.18335294 -0.37197697 0.73373628 -0.91181811 -235.15843 0 1636300 -235.15843 -235.15843 0.4750078 0.91145574 0.50595209 0.0076155645 -235.15843 0 1636400 -235.15843 -235.15843 0.40214434 0.22007029 0.92986925 0.056493465 -235.15843 0 1636500 -235.15843 -235.15843 -0.0012297545 0.48203572 -0.63257033 0.14684535 -235.15843 0 1636600 -235.15843 -235.15843 0.13442664 0.2813478 0.027907669 0.094024436 -235.15843 0 1636700 -235.15843 -235.15843 0.027297247 0.036284525 0.056435246 -0.010828031 -235.15843 0 1636800 -235.15843 -235.15843 -0.013878432 -0.016113612 -0.012026258 -0.013495425 -235.15843 0 1636900 -235.15843 -235.15843 0.044038291 0.030600644 0.033718846 0.067795385 -235.15843 0 1637000 -235.15843 -235.15843 0.020351655 0.0095766887 0.010986555 0.040491722 -235.15843 0 1637100 -235.15843 -235.15843 -0.0068968739 0.0027572868 0.0011592309 -0.02460714 -235.15843 0 1637200 -235.15843 -235.15843 0.0068146833 -0.0006774999 0.013242627 0.0078789231 -235.15843 0 1637300 -235.15843 -235.15843 5.6314764e-06 1.4667044e-05 -2.5997135e-06 4.8270982e-06 -235.15843 0 1637400 -235.15843 -235.15843 -2.7532077e-07 -1.286744e-07 -3.3962596e-07 -3.5766195e-07 -235.15843 0 1637500 -235.15843 -235.15843 3.1274558e-09 -5.8496558e-09 1.1380564e-08 3.8514592e-09 -235.15843 0 1637600 -235.15843 -235.15843 -1.6548364e-10 -3.6851598e-09 2.3221197e-09 8.6658917e-10 -235.15843 0 1637604 -235.15843 -235.15843 -1.7445306e-09 -3.3519594e-09 -1.9102838e-09 2.8651492e-11 -235.15843 0 Loop time of 28.7367 on 1 procs for 1479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.158292783 -235.158431593 -235.158431593 Force two-norm initial, final = 0.17403 9.94655e-12 Force max component initial, final = 0.157297 7.31321e-12 Final line search alpha, max atom move = 1 7.31321e-12 Iterations, force evaluations = 1479 2958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.241 | 26.241 | 26.241 | 0.0 | 91.31 Neigh | 0.053918 | 0.053918 | 0.053918 | 0.0 | 0.19 Comm | 0.79635 | 0.79635 | 0.79635 | 0.0 | 2.77 Output | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.00 Modify | 0.040959 | 0.040959 | 0.040959 | 0.0 | 0.14 Other | | 1.604 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1637604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637604 -235.19101 -235.19101 -35.170007 55.816282 -17.018226 -144.30808 -235.19101 0 1637700 -235.19151 -235.19151 -2.9529258 -4.2669382 -3.3852863 -1.2065528 -235.19151 0 1637800 -235.19153 -235.19153 0.27134183 1.3226162 -0.54969813 0.041107426 -235.19153 0 1637900 -235.19153 -235.19153 0.026620078 -0.010672111 0.072193742 0.018338602 -235.19153 0 1638000 -235.19153 -235.19153 0.14490153 0.14299453 0.25872668 0.032983365 -235.19153 0 1638100 -235.19153 -235.19153 0.041185618 0.024338311 0.033232435 0.065986109 -235.19153 0 1638200 -235.19153 -235.19153 0.012661648 0.028593733 0.0052579744 0.0041332364 -235.19153 0 1638300 -235.19153 -235.19153 0.020757499 0.033123966 0.016057675 0.013090856 -235.19153 0 1638400 -235.19153 -235.19153 0.00015570381 0.0003146977 0.00035599851 -0.00020358478 -235.19153 0 1638500 -235.19153 -235.19153 4.7192437e-05 0.00014734645 3.9621647e-05 -4.5390789e-05 -235.19153 0 1638544 -235.19153 -235.19153 -2.1347895e-05 -1.5675625e-05 -1.305909e-05 -3.5308971e-05 -235.19153 0 Loop time of 18.8741 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191008752 -235.191528486 -235.191528486 Force two-norm initial, final = 0.347101 8.98109e-08 Force max component initial, final = 0.314858 7.70411e-08 Final line search alpha, max atom move = 1 7.70411e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.035 | 17.035 | 17.035 | 0.0 | 90.26 Neigh | 0.52398 | 0.52398 | 0.52398 | 0.0 | 2.78 Comm | 0.42386 | 0.42386 | 0.42386 | 0.0 | 2.25 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.002696 | 0.002696 | 0.002696 | 0.0 | 0.01 Other | | 0.8881 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1638544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638544 -235.23922 -235.23922 -51.33944 80.552847 -25.275397 -209.29577 -235.23922 0 1638600 -235.24029 -235.24029 -3.4454217 4.5200194 -13.493059 -1.3632249 -235.24029 0 1638700 -235.24033 -235.24033 0.93279027 -0.022491282 0.65036229 2.1704998 -235.24033 0 1638800 -235.24033 -235.24033 -0.60038339 -0.63119104 -0.84423765 -0.32572148 -235.24033 0 1638900 -235.24033 -235.24033 0.40363311 0.38889376 0.45593893 0.36606665 -235.24033 0 1639000 -235.24033 -235.24033 0.040645263 0.13473653 0.061747292 -0.074548033 -235.24033 0 1639100 -235.24033 -235.24033 0.00011850302 0.006376432 -0.033624313 0.02760339 -235.24033 0 1639200 -235.24033 -235.24033 -0.0018392624 -0.0037806203 -0.0017977759 6.0608891e-05 -235.24033 0 1639300 -235.24033 -235.24033 1.5057302e-06 3.7625229e-06 -1.2462317e-05 1.3216985e-05 -235.24033 0 1639400 -235.24033 -235.24033 3.8098548e-09 5.7951645e-08 -7.3323709e-08 2.6801629e-08 -235.24033 0 1639414 -235.24033 -235.24033 4.8199092e-09 3.6767614e-09 6.8731554e-09 3.9098108e-09 -235.24033 0 Loop time of 17.3904 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.239221657 -235.240328547 -235.240328547 Force two-norm initial, final = 0.503253 3.55779e-11 Force max component initial, final = 0.456601 1.49929e-11 Final line search alpha, max atom move = 1 1.49929e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.566 | 15.566 | 15.566 | 0.0 | 89.51 Neigh | 0.45896 | 0.45896 | 0.45896 | 0.0 | 2.64 Comm | 0.37213 | 0.37213 | 0.37213 | 0.0 | 2.14 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0024962 | 0.0024962 | 0.0024962 | 0.0 | 0.01 Other | | 0.9902 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639414 -235.3016 -235.3016 -64.723521 104.1149 -31.993617 -266.29185 -235.3016 0 1639500 -235.30338 -235.30338 9.5261079 20.775987 -9.304353 17.10669 -235.30338 0 1639600 -235.30342 -235.30342 0.046795179 -0.41868225 0.39931645 0.15975133 -235.30342 0 1639700 -235.30342 -235.30342 -0.027293044 -0.027539988 0.16696609 -0.22130523 -235.30342 0 1639800 -235.30342 -235.30342 -0.12649608 -0.12793646 -0.087943938 -0.16360785 -235.30342 0 1639900 -235.30342 -235.30342 0.076519288 0.05968428 0.090937689 0.078935894 -235.30342 0 1640000 -235.30342 -235.30342 0.051366085 0.031540229 -0.019397022 0.14195505 -235.30342 0 1640100 -235.30342 -235.30342 0.010698244 0.018834208 -0.019956401 0.033216927 -235.30342 0 1640200 -235.30342 -235.30342 -0.00052886261 0.0016765126 0.0010715397 -0.0043346401 -235.30342 0 1640300 -235.30342 -235.30342 1.1582479e-05 -0.00071154794 0.0010834262 -0.00033713083 -235.30342 0 1640369 -235.30342 -235.30342 -1.1857737e-06 5.3716517e-06 -4.6767001e-06 -4.2522728e-06 -235.30342 0 Loop time of 19.2 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301595626 -235.303418416 -235.303418416 Force two-norm initial, final = 0.641537 4.60672e-08 Force max component initial, final = 0.58085 1.17129e-08 Final line search alpha, max atom move = 1 1.17129e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.092 | 17.092 | 17.092 | 0.0 | 89.02 Neigh | 0.66057 | 0.66057 | 0.66057 | 0.0 | 3.44 Comm | 0.49062 | 0.49062 | 0.49062 | 0.0 | 2.56 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0028417 | 0.0028417 | 0.0028417 | 0.0 | 0.01 Other | | 0.9533 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 1640369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640369 -235.376 -235.376 -76.056156 122.39776 -37.974513 -312.59172 -235.376 0 1640400 -235.37834 -235.37834 -23.2106 -49.755988 -26.096689 6.220877 -235.37834 0 1640500 -235.37855 -235.37855 1.2017288 1.339514 -0.70392794 2.9696003 -235.37855 0 1640600 -235.37856 -235.37856 0.2878279 0.1266571 0.54666582 0.19016078 -235.37856 0 1640700 -235.37856 -235.37856 -0.37658588 -0.20956624 -1.1442001 0.22400865 -235.37856 0 1640800 -235.37856 -235.37856 0.23436203 0.18243836 0.086329725 0.434318 -235.37856 0 1640900 -235.37856 -235.37856 0.055740157 -0.022624396 -0.014584857 0.20442972 -235.37856 0 1641000 -235.37856 -235.37856 -0.047889 -0.035215747 -0.092856914 -0.015594337 -235.37856 0 1641100 -235.37856 -235.37856 -0.01184793 -0.012694174 0.0039803478 -0.026829963 -235.37856 0 1641200 -235.37856 -235.37856 -0.0053973294 0.0038144986 -0.009260013 -0.010746474 -235.37856 0 1641300 -235.37856 -235.37856 -0.00018568841 -0.00018277414 -0.00032398255 -5.0308529e-05 -235.37856 0 1641400 -235.37856 -235.37856 -0.00056351076 -0.0009069664 0.00014438837 -0.00092795426 -235.37856 0 1641500 -235.37856 -235.37856 2.3429403e-08 2.1796661e-08 9.7725999e-09 3.8718947e-08 -235.37856 0 1641600 -235.37856 -235.37856 7.8976683e-09 7.9841281e-09 -1.2672349e-08 2.8381226e-08 -235.37856 0 1641610 -235.37856 -235.37856 -4.3692245e-09 -1.7021894e-09 -1.5216579e-08 3.8110945e-09 -235.37856 0 Loop time of 24.6303 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375998747 -235.378556891 -235.378556891 Force two-norm initial, final = 0.753342 3.49426e-11 Force max component initial, final = 0.681705 3.31798e-11 Final line search alpha, max atom move = 1 3.31798e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.089 | 22.089 | 22.089 | 0.0 | 89.68 Neigh | 0.69268 | 0.69268 | 0.69268 | 0.0 | 2.81 Comm | 0.45436 | 0.45436 | 0.45436 | 0.0 | 1.84 Output | 0.033253 | 0.033253 | 0.033253 | 0.0 | 0.14 Modify | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.15 Other | | 1.325 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1641610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641610 -235.45927 -235.45927 -84.208499 134.88448 -42.807368 -344.70261 -235.45927 0 1641700 -235.46239 -235.46239 6.5821158 -20.734362 23.305803 17.174907 -235.46239 0 1641800 -235.46244 -235.46244 0.79063269 1.7037624 -0.056166556 0.72430226 -235.46244 0 1641900 -235.46244 -235.46244 0.038187383 0.24363806 -0.46071667 0.33164076 -235.46244 0 1642000 -235.46244 -235.46244 0.11014535 0.10020867 0.16094892 0.069278445 -235.46244 0 1642100 -235.46244 -235.46244 0.12506782 -0.007165761 0.25163783 0.1307314 -235.46244 0 1642200 -235.46244 -235.46244 0.074404527 0.19310089 0.12693881 -0.096826116 -235.46244 0 1642300 -235.46244 -235.46244 0.039843967 0.087790024 0.050331332 -0.018589455 -235.46244 0 1642400 -235.46244 -235.46244 0.021114419 0.027747837 0.012995755 0.022599665 -235.46244 0 1642500 -235.46244 -235.46244 -0.00036093509 -0.0020049835 -0.0093271973 0.010249376 -235.46244 0 1642600 -235.46244 -235.46244 -0.0013710728 0.0025115397 -0.0043149084 -0.0023098498 -235.46244 0 1642700 -235.46244 -235.46244 -6.0388689e-08 -1.5781416e-05 1.6123656e-05 -5.2340584e-07 -235.46244 0 1642789 -235.46244 -235.46244 -2.2580289e-09 1.5193377e-08 5.8802277e-09 -2.7847692e-08 -235.46244 0 Loop time of 23.5319 on 1 procs for 1179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459274386 -235.462439937 -235.462439937 Force two-norm initial, final = 0.830868 7.18229e-11 Force max component initial, final = 0.751558 6.07231e-11 Final line search alpha, max atom move = 1 6.07231e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.121 | 21.121 | 21.121 | 0.0 | 89.75 Neigh | 0.57673 | 0.57673 | 0.57673 | 0.0 | 2.45 Comm | 0.56022 | 0.56022 | 0.56022 | 0.0 | 2.38 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.00 Modify | 0.0031443 | 0.0031443 | 0.0031443 | 0.0 | 0.01 Other | | 1.271 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 93 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 : 1642789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642789 -235.54695 -235.54695 -87.44515 139.89108 -45.573615 -356.65291 -235.54695 0 1642800 -235.54973 -235.54973 -15.136142 -34.220744 -33.992447 22.804766 -235.54973 0 1642900 -235.55041 -235.55041 -1.6329798 -2.5036792 -0.30248351 -2.0927768 -235.55041 0 1643000 -235.55042 -235.55042 0.02532014 0.20086186 -0.31515677 0.19025533 -235.55042 0 1643100 -235.55042 -235.55042 0.26166084 0.65873032 0.48039895 -0.35414674 -235.55042 0 1643200 -235.55042 -235.55042 0.0033584327 0.026993709 -0.0082294827 -0.0086889276 -235.55042 0 1643300 -235.55042 -235.55042 -0.0014139848 -0.0028598836 -0.0014238147 4.1743861e-05 -235.55042 0 1643400 -235.55042 -235.55042 -2.2193955e-05 -2.9880661e-05 2.4008212e-05 -6.0709417e-05 -235.55042 0 1643500 -235.55042 -235.55042 1.6841127e-05 1.7094663e-05 1.7504626e-05 1.5924092e-05 -235.55042 0 1643536 -235.55042 -235.55042 -3.0241669e-07 -1.6249549e-07 -1.6117376e-07 -5.8358083e-07 -235.55042 0 Loop time of 15.2549 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.546952752 -235.550418293 -235.550418293 Force two-norm initial, final = 0.860332 2.07507e-09 Force max component initial, final = 0.777416 1.27222e-09 Final line search alpha, max atom move = 1 1.27222e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 87.70 Neigh | 0.68537 | 0.68537 | 0.68537 | 0.0 | 4.49 Comm | 0.38201 | 0.38201 | 0.38201 | 0.0 | 2.50 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.12 Other | | 0.7899 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643536 -235.63303 -235.63303 -84.33661 135.90195 -45.312464 -343.59932 -235.63303 0 1643600 -235.63624 -235.63624 -16.787048 -25.522543 -10.177676 -14.660926 -235.63624 0 1643700 -235.63632 -235.63632 -0.060855559 -1.1876226 0.55543388 0.449622 -235.63632 0 1643800 -235.63633 -235.63633 0.0026196268 -0.14352815 -0.38001802 0.53140505 -235.63633 0 1643900 -235.63633 -235.63633 -0.065427653 -0.23099373 -0.31468329 0.34939406 -235.63633 0 1644000 -235.63633 -235.63633 0.0084149788 -0.0067819079 0.013443026 0.018583819 -235.63633 0 1644100 -235.63633 -235.63633 -0.00060700571 -0.0011990172 0.0081649788 -0.0087869787 -235.63633 0 1644200 -235.63633 -235.63633 -0.0011047767 -0.00298487 -0.00069748132 0.0003680214 -235.63633 0 1644300 -235.63633 -235.63633 -7.2926974e-05 -2.0463797e-05 -7.6933518e-06 -0.00019062377 -235.63633 0 1644400 -235.63633 -235.63633 -3.7473492e-09 -4.7809029e-10 -1.1222824e-08 4.5886684e-10 -235.63633 0 1644415 -235.63633 -235.63633 4.698339e-09 2.313245e-09 -1.1233983e-09 1.290517e-08 -235.63633 0 Loop time of 17.5304 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.633032699 -235.636326026 -235.636326026 Force two-norm initial, final = 0.830266 7.53877e-11 Force max component initial, final = 0.748769 2.81267e-11 Final line search alpha, max atom move = 1 2.81267e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.76 | 15.76 | 15.76 | 0.0 | 89.90 Neigh | 0.45783 | 0.45783 | 0.45783 | 0.0 | 2.61 Comm | 0.25786 | 0.25786 | 0.25786 | 0.0 | 1.47 Output | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.10 Modify | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.01 Other | | 1.035 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644415 -235.71007 -235.71007 -74.440343 120.98133 -41.609095 -302.69326 -235.71007 0 1644500 -235.71263 -235.71263 -1.5091053 0.27984443 -4.1107769 -0.69638327 -235.71263 0 1644600 -235.71268 -235.71268 -1.4224728 -2.7181762 -1.8537979 0.30455578 -235.71268 0 1644700 -235.71268 -235.71268 -0.14879217 0.82301822 -2.2109976 0.94160292 -235.71268 0 1644800 -235.71268 -235.71268 0.055293913 0.67751067 -0.52113886 0.0095099291 -235.71268 0 1644900 -235.71268 -235.71268 -0.093789184 0.031134523 -0.33783323 0.025331155 -235.71268 0 1645000 -235.71268 -235.71268 -0.020612113 0.011857487 -0.054249919 -0.019443908 -235.71268 0 1645100 -235.71268 -235.71268 -0.056083557 -0.10320094 -0.03823382 -0.026815908 -235.71268 0 1645200 -235.71268 -235.71268 -0.027955414 0.0082605925 -0.046699493 -0.045427342 -235.71268 0 1645300 -235.71268 -235.71268 -0.00065822787 -0.010718744 0.026729347 -0.017985287 -235.71268 0 1645400 -235.71268 -235.71268 0.00039589447 0.00062424069 0.00036548298 0.00019795973 -235.71268 0 1645420 -235.71268 -235.71268 -8.9198786e-05 -0.00019175921 0.00025023617 -0.00032607332 -235.71268 0 Loop time of 20.1862 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.710067447 -235.712677984 -235.712677984 Force two-norm initial, final = 0.733025 1.73638e-06 Force max component initial, final = 0.659468 7.10499e-07 Final line search alpha, max atom move = 1 7.10499e-07 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.835 | 17.835 | 17.835 | 0.0 | 88.35 Neigh | 0.71122 | 0.71122 | 0.71122 | 0.0 | 3.52 Comm | 0.53475 | 0.53475 | 0.53475 | 0.0 | 2.65 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0024889 | 0.0024889 | 0.0024889 | 0.0 | 0.01 Other | | 1.102 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1645420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645420 -235.76981 -235.76981 -57.127894 94.526416 -34.105191 -231.80491 -235.76981 0 1645500 -235.77135 -235.77135 5.2938611 10.080796 5.4940322 0.30675545 -235.77135 0 1645600 -235.77137 -235.77137 0.96267107 -0.48416115 1.2772491 2.0949252 -235.77137 0 1645700 -235.77137 -235.77137 -0.48207315 -0.59917085 -0.28706763 -0.55998099 -235.77137 0 1645800 -235.77137 -235.77137 0.019683926 0.026345973 0.023220794 0.0094850103 -235.77137 0 1645900 -235.77137 -235.77137 0.01365573 0.0097303172 0.018783216 0.012453657 -235.77137 0 1646000 -235.77137 -235.77137 0.014348542 0.0071476973 0.014691097 0.021206832 -235.77137 0 1646100 -235.77137 -235.77137 0.012884613 0.013591072 -0.0021629566 0.027225724 -235.77137 0 1646200 -235.77137 -235.77137 5.499857e-05 0.00028719805 0.001299525 -0.0014217273 -235.77137 0 1646300 -235.77137 -235.77137 1.9214038e-07 -3.1876538e-06 3.3174675e-06 4.4660748e-07 -235.77137 0 1646400 -235.77137 -235.77137 1.106928e-08 5.5557749e-08 4.0022421e-08 -6.237233e-08 -235.77137 0 1646497 -235.77137 -235.77137 -7.6932615e-09 -2.5911017e-08 1.5096342e-08 -1.226511e-08 -235.77137 0 Loop time of 21.4926 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.769807422 -235.771372462 -235.771372462 Force two-norm initial, final = 0.563681 7.18824e-11 Force max component initial, final = 0.504921 5.64196e-11 Final line search alpha, max atom move = 1 5.64196e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.491 | 19.491 | 19.491 | 0.0 | 90.69 Neigh | 0.46103 | 0.46103 | 0.46103 | 0.0 | 2.15 Comm | 0.42093 | 0.42093 | 0.42093 | 0.0 | 1.96 Output | 0.016787 | 0.016787 | 0.016787 | 0.0 | 0.08 Modify | 0.0031276 | 0.0031276 | 0.0031276 | 0.0 | 0.01 Other | | 1.1 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646497 -235.80456 -235.80456 -33.101728 57.335945 -22.746968 -133.89416 -235.80456 0 1646500 -235.80463 -235.80463 2.8228672 -79.264048 82.410938 5.3217123 -235.80463 0 1646600 -235.8051 -235.8051 -0.29621794 -0.46440039 -0.60954841 0.18529499 -235.8051 0 1646700 -235.8051 -235.8051 -0.17288661 -0.38262966 -0.6081136 0.47208344 -235.8051 0 1646800 -235.8051 -235.8051 0.022744764 0.10820398 0.055473495 -0.095443182 -235.8051 0 1646900 -235.8051 -235.8051 0.0067972417 -0.047535896 -0.12783104 0.19575866 -235.8051 0 1647000 -235.8051 -235.8051 -0.01381048 -0.043747448 -0.059786729 0.062102738 -235.8051 0 1647100 -235.8051 -235.8051 0.038673469 8.477417e-05 -0.0037440315 0.11967966 -235.8051 0 1647200 -235.8051 -235.8051 0.4334325 0.58013387 0.41581232 0.30435132 -235.8051 0 1647300 -235.8051 -235.8051 -0.056101601 -0.055388183 -0.060249621 -0.052666998 -235.8051 0 1647400 -235.8051 -235.8051 0.0071572045 -0.0036530789 -0.01084459 0.035969282 -235.8051 0 1647500 -235.8051 -235.8051 0.02561532 0.028561606 0.048672752 -0.0003883982 -235.8051 0 1647600 -235.8051 -235.8051 8.9010569e-06 -0.0006196485 0.00026182153 0.00038453014 -235.8051 0 1647700 -235.8051 -235.8051 1.5865115e-06 9.1327752e-06 -5.1195132e-06 7.4627254e-07 -235.8051 0 1647757 -235.8051 -235.8051 -4.8510856e-08 5.0468661e-08 -1.5412735e-07 -4.1873883e-08 -235.8051 0 Loop time of 24.6964 on 1 procs for 1260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.80455899 -235.805104531 -235.805104531 Force two-norm initial, final = 0.329088 5.69216e-10 Force max component initial, final = 0.291606 3.35663e-10 Final line search alpha, max atom move = 1 3.35663e-10 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 22.571 | 22.571 | 0.0 | 91.40 Neigh | 0.31947 | 0.31947 | 0.31947 | 0.0 | 1.29 Comm | 0.60531 | 0.60531 | 0.60531 | 0.0 | 2.45 Output | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.00 Modify | 0.0032749 | 0.0032749 | 0.0032749 | 0.0 | 0.01 Other | | 1.196 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1647757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647757 -235.80906 -235.80906 -3.8628029 12.939563 -8.7569995 -15.770972 -235.80906 0 1647800 -235.8091 -235.8091 -0.13939234 -1.0422074 -0.23227586 0.85630624 -235.8091 0 1647900 -235.8091 -235.8091 0.31189517 0.28602497 0.15554798 0.49411255 -235.8091 0 1648000 -235.8091 -235.8091 0.28647922 -0.2092037 -0.035177201 1.1038185 -235.8091 0 1648100 -235.8091 -235.8091 -0.067080976 -0.19883446 -0.027944561 0.025536094 -235.8091 0 1648200 -235.8091 -235.8091 0.0047508857 0.005207 0.002703644 0.006342013 -235.8091 0 1648280 -235.8091 -235.8091 2.3970997e-05 -6.8152414e-05 0.00072752047 -0.00058745506 -235.8091 0 Loop time of 10.3699 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.809060323 -235.809102144 -235.809102144 Force two-norm initial, final = 0.0524263 2.0637e-06 Force max component initial, final = 0.0343444 1.58433e-06 Final line search alpha, max atom move = 1 1.58433e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4561 | 9.4561 | 9.4561 | 0.0 | 91.19 Neigh | 0.17029 | 0.17029 | 0.17029 | 0.0 | 1.64 Comm | 0.3363 | 0.3363 | 0.3363 | 0.0 | 3.24 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.4055 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648280 -235.78223 -235.78223 26.498977 -33.909201 6.2668656 107.13927 -235.78223 0 1648300 -235.78254 -235.78254 -0.8204417 0.71705887 -4.6066273 1.4282434 -235.78254 0 1648400 -235.78258 -235.78258 -0.33822544 -0.19207633 -0.53437816 -0.28822183 -235.78258 0 1648500 -235.78258 -235.78258 0.14906111 -0.0075671649 0.44140247 0.01334802 -235.78258 0 1648600 -235.78258 -235.78258 0.15080484 0.16191697 0.051575251 0.23892229 -235.78258 0 1648700 -235.78258 -235.78258 0.009555494 0.02329553 0.0081426737 -0.0027717213 -235.78258 0 1648800 -235.78258 -235.78258 -3.6694974e-05 -0.00085069664 -0.0008733417 0.0016139534 -235.78258 0 1648900 -235.78258 -235.78258 -0.00027976824 -0.00071373715 0.0013182146 -0.0014437821 -235.78258 0 1649000 -235.78258 -235.78258 -1.7962453e-05 -7.5380546e-05 4.3307588e-05 -2.1814401e-05 -235.78258 0 1649100 -235.78258 -235.78258 -6.2275544e-07 -7.8366987e-07 -6.5579038e-07 -4.2880607e-07 -235.78258 0 1649142 -235.78258 -235.78258 -5.6084137e-10 -3.4884245e-09 7.2375773e-10 1.0821426e-09 -235.78258 0 Loop time of 17.1515 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.78222659 -235.782579014 -235.782579014 Force two-norm initial, final = 0.252208 2.10417e-11 Force max component initial, final = 0.233314 7.59777e-12 Final line search alpha, max atom move = 1 7.59777e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 91.41 Neigh | 0.23295 | 0.23295 | 0.23295 | 0.0 | 1.36 Comm | 0.31535 | 0.31535 | 0.31535 | 0.0 | 1.84 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.018854 | 0.018854 | 0.018854 | 0.0 | 0.11 Other | | 0.905 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1649142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649142 -235.72762 -235.72762 54.799594 -77.251384 20.540858 221.10931 -235.72762 0 1649200 -235.72893 -235.72893 2.0203296 3.4956885 1.7696503 0.79565002 -235.72893 0 1649300 -235.72897 -235.72897 1.3652798 0.76582118 1.7036289 1.6263894 -235.72897 0 1649400 -235.72897 -235.72897 1.4480194 1.8154586 0.66671986 1.8618797 -235.72897 0 1649500 -235.72897 -235.72897 -0.44889205 -1.259573 1.6508469 -1.7379501 -235.72897 0 1649600 -235.72897 -235.72897 -0.085304282 -0.16030046 -0.095575504 -3.6878379e-05 -235.72897 0 1649700 -235.72897 -235.72897 -0.068184404 -0.032526331 -0.25550538 0.083478499 -235.72897 0 1649800 -235.72897 -235.72897 -0.13665598 -0.12477032 -0.11536967 -0.16982795 -235.72897 0 1649900 -235.72897 -235.72897 -0.0048363033 -0.0013890619 -0.0081747652 -0.0049450827 -235.72897 0 1649924 -235.72897 -235.72897 0.00027804605 0.00025696054 0.00025806158 0.00031911603 -235.72897 0 Loop time of 16.125 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 = -235.727620553 -235.728971812 -235.728971812 Force two-norm initial, final = 0.525283 2.37044e-06 Force max component initial, final = 0.481536 6.94907e-07 Final line search alpha, max atom move = 1 6.94907e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.011 | 14.011 | 14.011 | 0.0 | 86.89 Neigh | 0.89173 | 0.89173 | 0.89173 | 0.0 | 5.53 Comm | 0.46867 | 0.46867 | 0.46867 | 0.0 | 2.91 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.01 Other | | 0.7511 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 128 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 : 1649924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649924 -235.65231 -235.65231 76.607925 -112.28933 31.515564 310.59754 -235.65231 0 1650000 -235.65482 -235.65482 1.2304457 5.3945944 -6.1446582 4.441401 -235.65482 0 1650100 -235.65488 -235.65488 -1.2266482 -0.35391163 -1.9793724 -1.3466605 -235.65488 0 1650200 -235.65488 -235.65488 0.14399948 0.84248597 -0.48145912 0.070971598 -235.65488 0 1650300 -235.65488 -235.65488 -0.24051281 -0.59430616 -0.2205647 0.093332443 -235.65488 0 1650400 -235.65488 -235.65488 -0.055344741 -0.093477145 0.030079531 -0.10263661 -235.65488 0 1650500 -235.65488 -235.65488 -0.065785898 -0.16398659 0.0076850467 -0.04105615 -235.65488 0 1650600 -235.65488 -235.65488 -0.032598862 -0.089322031 -0.036170274 0.027695719 -235.65488 0 1650700 -235.65488 -235.65488 -0.00018169695 -0.0057081055 0.0030823845 0.0020806301 -235.65488 0 1650800 -235.65488 -235.65488 -0.00010528167 -9.0104067e-05 -0.00013005845 -9.5682504e-05 -235.65488 0 1650900 -235.65488 -235.65488 2.4104971e-07 1.2982735e-07 3.3400254e-07 2.5931924e-07 -235.65488 0 1651000 -235.65488 -235.65488 7.6338666e-10 -4.5954919e-09 5.4754024e-10 6.3381117e-09 -235.65488 0 1651100 -235.65488 -235.65488 2.4075654e-09 2.4373267e-09 -1.5814982e-09 6.3668679e-09 -235.65488 0 1651159 -235.65488 -235.65488 2.1931541e-09 4.7013552e-09 6.7070723e-10 1.2074e-09 -235.65488 0 Loop time of 24.6478 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.652313451 -235.654883572 -235.654883572 Force two-norm initial, final = 0.740791 1.10108e-11 Force max component initial, final = 0.67652 1.02445e-11 Final line search alpha, max atom move = 1 1.02445e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.996 | 21.996 | 21.996 | 0.0 | 89.24 Neigh | 0.75098 | 0.75098 | 0.75098 | 0.0 | 3.05 Comm | 0.48382 | 0.48382 | 0.48382 | 0.0 | 1.96 Output | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.00 Modify | 0.0034325 | 0.0034325 | 0.0034325 | 0.0 | 0.01 Other | | 1.413 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651159 -235.5648 -235.5648 90.9744 -135.93849 38.975307 369.88639 -235.5648 0 1651200 -235.56815 -235.56815 -13.12364 -6.7047647 -26.344649 -6.3215048 -235.56815 0 1651300 -235.56832 -235.56832 -0.61808554 -0.15521139 0.063347585 -1.7623928 -235.56832 0 1651400 -235.56833 -235.56833 -0.76515404 -1.2191424 -0.53178564 -0.54453413 -235.56833 0 1651500 -235.56833 -235.56833 0.019701601 0.033710389 0.021686004 0.0037084102 -235.56833 0 1651600 -235.56833 -235.56833 -0.00070184709 -0.0015254717 0.00035328594 -0.00093335554 -235.56833 0 1651700 -235.56833 -235.56833 -1.8233274e-06 -2.0693931e-05 -1.0352832e-05 2.5576781e-05 -235.56833 0 1651800 -235.56833 -235.56833 -2.1076415e-08 1.9561538e-07 -3.6547813e-07 1.066335e-07 -235.56833 0 1651851 -235.56833 -235.56833 2.0112694e-08 -3.7727308e-07 6.49485e-07 -2.1187383e-07 -235.56833 0 Loop time of 14.0943 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 = -235.564804929 -235.56832678 -235.56832678 Force two-norm initial, final = 0.883804 1.70789e-09 Force max component initial, final = 0.805819 1.41513e-09 Final line search alpha, max atom move = 1 1.41513e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 88.69 Neigh | 0.62103 | 0.62103 | 0.62103 | 0.0 | 4.41 Comm | 0.25002 | 0.25002 | 0.25002 | 0.0 | 1.77 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0020347 | 0.0020347 | 0.0020347 | 0.0 | 0.01 Other | | 0.7203 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651851 -235.47322 -235.47322 96.561486 -146.51471 41.42711 394.77206 -235.47322 0 1651900 -235.47698 -235.47698 -7.7160349 25.613062 -9.2826688 -39.478497 -235.47698 0 1652000 -235.47714 -235.47714 0.024560474 -0.31493963 -0.096369551 0.4849906 -235.47714 0 1652100 -235.47714 -235.47714 -0.60385048 -0.70480414 -0.49937125 -0.60737604 -235.47714 0 1652200 -235.47714 -235.47714 0.90531771 1.1212583 1.1413883 0.45330652 -235.47714 0 1652300 -235.47714 -235.47714 -0.12949954 -0.079207585 -0.14934216 -0.15994887 -235.47714 0 1652400 -235.47714 -235.47714 0.019904001 -0.1649108 0.066683274 0.15793953 -235.47714 0 1652500 -235.47714 -235.47714 -0.018919285 0.034350115 -0.012499961 -0.078608009 -235.47714 0 1652600 -235.47714 -235.47714 0.035741255 0.068947654 -0.0022297375 0.040505849 -235.47714 0 1652700 -235.47714 -235.47714 6.5431479e-05 0.00063557362 0.00017623268 -0.00061551187 -235.47714 0 1652800 -235.47714 -235.47714 2.0957887e-06 2.1820948e-06 2.3930823e-06 1.712189e-06 -235.47714 0 1652900 -235.47714 -235.47714 1.1596923e-08 8.5874888e-09 1.0139419e-08 1.606386e-08 -235.47714 0 1653000 -235.47714 -235.47714 -7.9321935e-09 -1.8096449e-08 -2.3209739e-09 -3.3791577e-09 -235.47714 0 1653100 -235.47714 -235.47714 -1.0352899e-09 -2.6756519e-09 -2.4765652e-09 2.0463473e-09 -235.47714 0 1653200 -235.47714 -235.47714 -1.7642823e-10 -2.4814447e-09 6.5189145e-10 1.3002685e-09 -235.47714 0 1653258 -235.47714 -235.47714 -2.2943786e-10 -2.6394682e-11 -7.6408727e-10 1.0216837e-10 -235.47714 0 Loop time of 27.803 on 1 procs for 1407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473220404 -235.477140753 -235.477140753 Force two-norm initial, final = 0.944193 1.96261e-12 Force max component initial, final = 0.860243 1.66526e-12 Final line search alpha, max atom move = 1 1.66526e-12 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.918 | 24.918 | 24.918 | 0.0 | 89.62 Neigh | 0.63016 | 0.63016 | 0.63016 | 0.0 | 2.27 Comm | 0.76339 | 0.76339 | 0.76339 | 0.0 | 2.75 Output | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.00 Modify | 0.0038836 | 0.0038836 | 0.0038836 | 0.0 | 0.01 Other | | 1.487 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653258 -235.38426 -235.38426 95.578763 -145.78251 41.209697 391.3091 -235.38426 0 1653300 -235.38781 -235.38781 -10.130646 -12.611159 -12.046058 -5.7347202 -235.38781 0 1653400 -235.38802 -235.38802 -0.24430129 -0.05519147 0.2759878 -0.95370021 -235.38802 0 1653500 -235.38802 -235.38802 0.29719419 -0.91148626 0.71034603 1.0927228 -235.38802 0 1653600 -235.38802 -235.38802 -0.057505759 0.1995467 -0.20772972 -0.16433426 -235.38802 0 1653700 -235.38802 -235.38802 0.011311141 -0.00027387412 0.023179201 0.011028096 -235.38802 0 1653800 -235.38802 -235.38802 0.00054833939 0.00039845744 0.0005943763 0.00065218442 -235.38802 0 1653900 -235.38802 -235.38802 5.8592755e-05 6.2118414e-05 7.2199886e-05 4.1459965e-05 -235.38802 0 1654000 -235.38802 -235.38802 7.2204776e-08 3.5397987e-07 -1.9263651e-07 5.5270966e-08 -235.38802 0 1654022 -235.38802 -235.38802 -2.0222697e-08 1.7626103e-07 -1.9403621e-07 -4.2892909e-08 -235.38802 0 Loop time of 15.3721 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.384258754 -235.388020987 -235.388020987 Force two-norm initial, final = 0.936164 5.82121e-10 Force max component initial, final = 0.852922 4.23002e-10 Final line search alpha, max atom move = 1 4.23002e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.571 | 13.571 | 13.571 | 0.0 | 88.28 Neigh | 0.56338 | 0.56338 | 0.56338 | 0.0 | 3.66 Comm | 0.42944 | 0.42944 | 0.42944 | 0.0 | 2.79 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.01 Other | | 0.8061 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1654022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654022 -235.30295 -235.30295 89.271814 -134.95164 38.487141 364.27994 -235.30295 0 1654100 -235.30609 -235.30609 1.936254 1.8086782 1.8158526 2.1842311 -235.30609 0 1654200 -235.30615 -235.30615 -0.66484179 1.6443654 -3.8354129 0.19652213 -235.30615 0 1654300 -235.30615 -235.30615 -0.035013839 0.52253773 -0.41969707 -0.20788218 -235.30615 0 1654400 -235.30615 -235.30615 -0.0070175638 -0.019446347 -0.06781166 0.066205316 -235.30615 0 1654500 -235.30615 -235.30615 0.037757167 0.082240669 0.036435019 -0.0054041859 -235.30615 0 1654600 -235.30615 -235.30615 -0.025052685 -0.020671765 -0.018182848 -0.036303443 -235.30615 0 1654700 -235.30615 -235.30615 0.00053130887 -0.0015113285 0.00059136939 0.0025138857 -235.30615 0 1654794 -235.30615 -235.30615 -4.5710118e-08 8.748722e-07 1.404346e-07 -1.1524372e-06 -235.30615 0 Loop time of 15.6789 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.302954843 -235.306150997 -235.306150997 Force two-norm initial, final = 0.870749 8.76581e-09 Force max component initial, final = 0.794221 2.51236e-09 Final line search alpha, max atom move = 0.5 1.25618e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.748 | 13.748 | 13.748 | 0.0 | 87.69 Neigh | 0.7251 | 0.7251 | 0.7251 | 0.0 | 4.62 Comm | 0.45362 | 0.45362 | 0.45362 | 0.0 | 2.89 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.01 Other | | 0.7492 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1654794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654794 -235.2329 -235.2329 76.391978 -119.45513 32.993295 315.63777 -235.2329 0 1654800 -235.23451 -235.23451 28.429871 47.912124 9.188484 28.189005 -235.23451 0 1654900 -235.23529 -235.23529 0.8944688 2.7956161 0.31909869 -0.43130844 -235.23529 0 1655000 -235.2353 -235.2353 0.58464837 0.40814764 1.2646451 0.081152408 -235.2353 0 1655100 -235.2353 -235.2353 0.04619348 0.33798873 -0.011842189 -0.1875661 -235.2353 0 1655200 -235.2353 -235.2353 0.14226756 0.21945205 0.27986289 -0.072512259 -235.2353 0 1655300 -235.2353 -235.2353 -0.11610892 0.00053938595 -0.32163766 -0.02722849 -235.2353 0 1655400 -235.2353 -235.2353 -0.072646516 -0.055471694 -0.1115497 -0.05091816 -235.2353 0 1655500 -235.2353 -235.2353 -0.20849454 -0.20516817 -0.21549075 -0.2048247 -235.2353 0 1655600 -235.2353 -235.2353 0.00014863505 0.00048782286 -0.00060508129 0.00056316358 -235.2353 0 1655700 -235.2353 -235.2353 -0.00049073671 -0.0013042597 2.941268e-05 -0.00019736313 -235.2353 0 1655800 -235.2353 -235.2353 -5.433019e-05 -5.4183209e-05 -7.3538862e-05 -3.5268498e-05 -235.2353 0 1655900 -235.2353 -235.2353 -3.6181184e-08 2.5291174e-05 9.7375851e-06 -3.5137303e-05 -235.2353 0 1656000 -235.2353 -235.2353 -3.3979063e-09 -2.1694142e-08 6.1709245e-09 5.3294988e-09 -235.2353 0 1656018 -235.2353 -235.2353 -2.3369458e-10 -1.1836816e-09 3.9393242e-09 -3.4567264e-09 -235.2353 0 Loop time of 24.0928 on 1 procs for 1224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.232902915 -235.235297832 -235.235297832 Force two-norm initial, final = 0.756396 1.18819e-11 Force max component initial, final = 0.688345 8.59216e-12 Final line search alpha, max atom move = 1 8.59216e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.734 | 21.734 | 21.734 | 0.0 | 90.21 Neigh | 0.43199 | 0.43199 | 0.43199 | 0.0 | 1.79 Comm | 0.64594 | 0.64594 | 0.64594 | 0.0 | 2.68 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.00 Modify | 0.0033588 | 0.0033588 | 0.0033588 | 0.0 | 0.01 Other | | 1.277 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1656018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656018 -235.17648 -235.17648 62.499005 -95.761371 26.737655 256.52073 -235.17648 0 1656100 -235.17802 -235.17802 2.2465661 0.14093393 0.85686207 5.7419023 -235.17802 0 1656200 -235.17805 -235.17805 0.2117485 0.1450186 0.40238782 0.087839078 -235.17805 0 1656300 -235.17806 -235.17806 0.3256451 0.25367802 -0.11434476 0.83760203 -235.17806 0 1656400 -235.17806 -235.17806 -0.35453388 -0.20139789 -0.92059204 0.058388295 -235.17806 0 1656500 -235.17806 -235.17806 -0.0071519543 -0.11807737 -0.02117398 0.11779549 -235.17806 0 1656600 -235.17806 -235.17806 -0.0031300966 0.049821218 -0.029695885 -0.029515622 -235.17806 0 1656700 -235.17806 -235.17806 0.010719201 -0.012859353 0.017610699 0.027406256 -235.17806 0 1656800 -235.17806 -235.17806 -0.0007986648 -0.012371488 0.015286095 -0.0053106015 -235.17806 0 1656900 -235.17806 -235.17806 -3.3566311e-05 -0.00039771037 -9.8763964e-06 0.00030688783 -235.17806 0 1657000 -235.17806 -235.17806 -6.910712e-06 8.9513685e-06 3.6012969e-05 -6.5696473e-05 -235.17806 0 1657100 -235.17806 -235.17806 -3.0068172e-07 -3.0272216e-07 -3.3788874e-07 -2.6143428e-07 -235.17806 0 1657184 -235.17806 -235.17806 -4.7085647e-09 1.8372618e-08 3.4104945e-09 -3.5908806e-08 -235.17806 0 Loop time of 23.0357 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.176483832 -235.178055745 -235.178055745 Force two-norm initial, final = 0.613678 8.86927e-11 Force max component initial, final = 0.559549 7.83235e-11 Final line search alpha, max atom move = 1 7.83235e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.734 | 20.734 | 20.734 | 0.0 | 90.01 Neigh | 0.52723 | 0.52723 | 0.52723 | 0.0 | 2.29 Comm | 0.52925 | 0.52925 | 0.52925 | 0.0 | 2.30 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.0030351 | 0.0030351 | 0.0030351 | 0.0 | 0.01 Other | | 1.241 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1657184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657184 -235.13526 -235.13526 45.068294 -71.617824 19.391231 187.43148 -235.13526 0 1657200 -235.13597 -235.13597 -4.2293116 -1.7280853 -7.1577179 -3.8021317 -235.13597 0 1657300 -235.1361 -235.1361 -1.1362694 -3.7459466 5.8113396 -5.4742012 -235.1361 0 1657400 -235.1361 -235.1361 0.051396843 0.19107878 -0.012516127 -0.024372129 -235.1361 0 1657500 -235.13611 -235.13611 -0.047948809 -0.20834064 0.08848956 -0.023995343 -235.13611 0 1657600 -235.13611 -235.13611 -0.024883483 -0.045285672 0.045873179 -0.075237957 -235.13611 0 1657700 -235.13611 -235.13611 -0.0052904611 -0.0020504473 -0.020383808 0.0065628715 -235.13611 0 1657800 -235.13611 -235.13611 -0.010898349 -0.025667328 0.027040478 -0.034068198 -235.13611 0 1657900 -235.13611 -235.13611 0.0031380788 0.0038923588 0.0056169384 -9.5060621e-05 -235.13611 0 1657948 -235.13611 -235.13611 0.00052028171 0.00053430095 0.00067150464 0.00035503954 -235.13611 0 Loop time of 15.2418 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.135258032 -235.136105025 -235.136105025 Force two-norm initial, final = 0.449706 2.52579e-06 Force max component initial, final = 0.408921 1.46516e-06 Final line search alpha, max atom move = 1 1.46516e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.655 | 13.655 | 13.655 | 0.0 | 89.59 Neigh | 0.44626 | 0.44626 | 0.44626 | 0.0 | 2.93 Comm | 0.27373 | 0.27373 | 0.27373 | 0.0 | 1.80 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.01 Other | | 0.8647 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1657948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657948 -235.11016 -235.11016 28.212867 -43.229044 11.732345 116.1353 -235.11016 0 1658000 -235.11047 -235.11047 -1.6037382 1.1460715 -0.91089331 -5.0463929 -235.11047 0 1658100 -235.11048 -235.11048 -0.68768676 -1.8565438 3.0634072 -3.2699237 -235.11048 0 1658200 -235.11048 -235.11048 -0.10845902 -0.21933259 0.015618089 -0.12166256 -235.11048 0 1658300 -235.11048 -235.11048 -0.20152775 0.31552604 -0.11559969 -0.80450961 -235.11048 0 1658400 -235.11048 -235.11048 -0.013795795 -0.013303738 0.030763836 -0.058847482 -235.11048 0 1658500 -235.11048 -235.11048 0.0012332957 0.001866722 0.0014987362 0.00033442894 -235.11048 0 1658600 -235.11048 -235.11048 -0.00084513521 -0.00068731858 -0.0014749101 -0.00037317694 -235.11048 0 1658700 -235.11048 -235.11048 -1.9756212e-06 -2.2858366e-05 1.9691361e-05 -2.759858e-06 -235.11048 0 1658800 -235.11048 -235.11048 6.1450945e-09 1.8359041e-08 -1.6933549e-08 1.7009792e-08 -235.11048 0 1658876 -235.11048 -235.11048 1.5368224e-09 7.5432735e-09 1.1582866e-09 -4.0910928e-09 -235.11048 0 Loop time of 18.1594 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.110157295 -235.1104824 -235.1104824 Force two-norm initial, final = 0.277673 1.8945e-11 Force max component initial, final = 0.253408 1.64618e-11 Final line search alpha, max atom move = 1 1.64618e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.342 | 16.342 | 16.342 | 0.0 | 89.99 Neigh | 0.26937 | 0.26937 | 0.26937 | 0.0 | 1.48 Comm | 0.45436 | 0.45436 | 0.45436 | 0.0 | 2.50 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0025046 | 0.0025046 | 0.0025046 | 0.0 | 0.01 Other | | 1.091 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658876 -235.10169 -235.10169 8.5618123 -15.475047 3.9259417 37.234542 -235.10169 0 1658900 -235.10173 -235.10173 -1.511575 -1.3355123 -1.8702128 -1.3290001 -235.10173 0 1659000 -235.10174 -235.10174 -0.59489054 -0.84265896 -0.58973105 -0.35228162 -235.10174 0 1659100 -235.10174 -235.10174 0.023709601 -0.11809053 0.44572145 -0.25650212 -235.10174 0 1659200 -235.10174 -235.10174 -0.18982954 -0.46242059 0.026637539 -0.13370556 -235.10174 0 1659300 -235.10174 -235.10174 0.001222851 0.029385982 0.052933659 -0.078651087 -235.10174 0 1659400 -235.10174 -235.10174 -0.030831844 0.032837655 0.031878195 -0.15721138 -235.10174 0 1659500 -235.10174 -235.10174 0.021434878 0.045889688 0.036723452 -0.018308507 -235.10174 0 1659600 -235.10174 -235.10174 0.0052640651 -0.073107541 0.042911506 0.045988231 -235.10174 0 1659700 -235.10174 -235.10174 0.0083839876 0.0046045903 0.0076905909 0.012856782 -235.10174 0 1659800 -235.10174 -235.10174 0.0016906992 0.0028277816 0.00012794096 0.002116375 -235.10174 0 1659900 -235.10174 -235.10174 0.00014228059 0.00023713571 0.00011303913 7.6666935e-05 -235.10174 0 1660000 -235.10174 -235.10174 3.7390617e-07 3.5364909e-07 3.9684526e-07 3.7122415e-07 -235.10174 0 1660100 -235.10174 -235.10174 -2.6641666e-08 -1.8411311e-08 -3.5994849e-09 -5.7914202e-08 -235.10174 0 1660185 -235.10174 -235.10174 2.7005794e-10 8.4732531e-10 -1.1648026e-10 7.9328767e-11 -235.10174 0 Loop time of 25.297 on 1 procs for 1309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.101691241 -235.101737577 -235.101737577 Force two-norm initial, final = 0.0910826 2.31092e-12 Force max component initial, final = 0.0812533 1.84912e-12 Final line search alpha, max atom move = 1 1.84912e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.15 | 23.15 | 23.15 | 0.0 | 91.51 Neigh | 0.13934 | 0.13934 | 0.13934 | 0.0 | 0.55 Comm | 0.62248 | 0.62248 | 0.62248 | 0.0 | 2.46 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.00 Modify | 0.0034494 | 0.0034494 | 0.0034494 | 0.0 | 0.01 Other | | 1.381 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1660185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660185 -235.11001 -235.11001 -8.32953 14.173122 -3.913009 -35.248703 -235.11001 0 1660200 -235.11005 -235.11005 -0.91190674 -4.8217169 0.45161124 1.6343854 -235.11005 0 1660300 -235.11006 -235.11006 0.70143614 1.7662288 -0.27835532 0.61643491 -235.11006 0 1660400 -235.11006 -235.11006 0.057180612 -0.22436235 0.016390128 0.37951406 -235.11006 0 1660500 -235.11006 -235.11006 0.020166119 -0.11705489 0.27348436 -0.095931115 -235.11006 0 1660600 -235.11006 -235.11006 -0.052941935 -0.041000359 0.019747959 -0.1375734 -235.11006 0 1660700 -235.11006 -235.11006 -0.05183347 -0.067497723 0.013780494 -0.10178318 -235.11006 0 1660800 -235.11006 -235.11006 -0.035783186 -0.0087598241 -0.051453749 -0.047135986 -235.11006 0 1660900 -235.11006 -235.11006 -0.0027037746 -0.05303279 0.044601391 0.00032007509 -235.11006 0 1661000 -235.11006 -235.11006 0.010265277 0.0090423301 0.0092170873 0.012536414 -235.11006 0 1661100 -235.11006 -235.11006 -0.0045773473 -0.0032390693 -0.0012809294 -0.0092120432 -235.11006 0 1661200 -235.11006 -235.11006 -0.0059950788 -0.0077398831 -0.0010285766 -0.0092167766 -235.11006 0 1661300 -235.11006 -235.11006 7.4087658e-07 1.1086226e-05 1.0970318e-05 -1.9833914e-05 -235.11006 0 1661400 -235.11006 -235.11006 -8.8192513e-09 1.1616494e-08 -5.0738735e-08 1.2664486e-08 -235.11006 0 1661473 -235.11006 -235.11006 -1.7235054e-09 -3.1300383e-09 -5.2423953e-10 -1.5162384e-09 -235.11006 0 Loop time of 24.962 on 1 procs for 1288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.110013485 -235.110056679 -235.110056679 Force two-norm initial, final = 0.0859148 9.19922e-12 Force max component initial, final = 0.0769219 6.83027e-12 Final line search alpha, max atom move = 1 6.83027e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.908 | 22.908 | 22.908 | 0.0 | 91.77 Neigh | 0.20802 | 0.20802 | 0.20802 | 0.0 | 0.83 Comm | 0.45933 | 0.45933 | 0.45933 | 0.0 | 1.84 Output | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.00 Modify | 0.019678 | 0.019678 | 0.019678 | 0.0 | 0.08 Other | | 1.366 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661473 -235.13495 -235.13495 -27.295393 41.346362 -11.87087 -111.36167 -235.13495 0 1661500 -235.13523 -235.13523 11.687 23.747276 -25.59191 36.905632 -235.13523 0 1661600 -235.13526 -235.13526 1.2599025 1.8874819 1.699204 0.1930215 -235.13526 0 1661700 -235.13526 -235.13526 0.44328017 0.23634422 0.27120477 0.82229152 -235.13526 0 1661800 -235.13526 -235.13526 0.14213846 -0.15301485 0.28925554 0.29017468 -235.13526 0 1661900 -235.13526 -235.13526 -0.044739205 -0.16458737 -0.038547099 0.068916854 -235.13526 0 1662000 -235.13526 -235.13526 -0.069842157 -0.047102827 -0.08613072 -0.076292923 -235.13526 0 1662100 -235.13526 -235.13526 0.030499599 0.038896909 0.037633484 0.014968405 -235.13526 0 1662200 -235.13526 -235.13526 0.00088191376 0.00017014023 0.0005664293 0.0019091717 -235.13526 0 1662300 -235.13526 -235.13526 -0.00012207331 -0.00020662388 -0.00016246149 2.8654347e-06 -235.13526 0 1662400 -235.13526 -235.13526 -1.7414734e-07 1.6181567e-07 4.9880546e-07 -1.1830631e-06 -235.13526 0 1662491 -235.13526 -235.13526 3.6728385e-09 -2.5306376e-08 2.4132311e-08 1.2192581e-08 -235.13526 0 Loop time of 19.8872 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.134954799 -235.135264264 -235.135264264 Force two-norm initial, final = 0.266336 8.09156e-11 Force max component initial, final = 0.243014 5.52162e-11 Final line search alpha, max atom move = 1 5.52162e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.096 | 18.096 | 18.096 | 0.0 | 90.99 Neigh | 0.33263 | 0.33263 | 0.33263 | 0.0 | 1.67 Comm | 0.44919 | 0.44919 | 0.44919 | 0.0 | 2.26 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.00261 | 0.00261 | 0.00261 | 0.0 | 0.01 Other | | 1.006 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662491 -235.176 -235.176 -43.956789 67.475086 -18.79194 -180.55351 -235.176 0 1662500 -235.17658 -235.17658 -74.024619 -122.77628 -10.579473 -88.718103 -235.17658 0 1662600 -235.17681 -235.17681 0.01782573 0.46969024 0.069153594 -0.48536665 -235.17681 0 1662700 -235.17681 -235.17681 0.48991301 0.59771187 0.67789737 0.19412981 -235.17681 0 1662800 -235.17681 -235.17681 0.00018449256 -0.02362604 -0.23898072 0.26316024 -235.17681 0 1662900 -235.17681 -235.17681 -0.046538825 -0.099560072 -0.055058845 0.015002442 -235.17681 0 1663000 -235.17681 -235.17681 -0.015664583 -0.079496391 -0.098192919 0.13069556 -235.17681 0 1663100 -235.17681 -235.17681 0.12330345 0.11940994 0.15383333 0.096667084 -235.17681 0 1663200 -235.17681 -235.17681 0.0040214256 0.01905668 -0.040127055 0.033134652 -235.17681 0 1663282 -235.17681 -235.17681 0.0064013794 0.0058086194 0.00085815489 0.012537364 -235.17681 0 Loop time of 15.5939 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.175996233 -235.176809169 -235.176809169 Force two-norm initial, final = 0.431945 3.03405e-05 Force max component initial, final = 0.39397 2.73577e-05 Final line search alpha, max atom move = 1 2.73577e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.011 | 14.011 | 14.011 | 0.0 | 89.85 Neigh | 0.40533 | 0.40533 | 0.40533 | 0.0 | 2.60 Comm | 0.4042 | 0.4042 | 0.4042 | 0.0 | 2.59 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.01 Other | | 0.7709 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663282 -235.2322 -235.2322 -59.382446 90.433356 -25.252224 -243.32847 -235.2322 0 1663300 -235.23345 -235.23345 -9.2823742 -19.028211 -12.913549 4.0946376 -235.23345 0 1663400 -235.23369 -235.23369 0.020846805 4.3644635 -1.3741474 -2.9277757 -235.23369 0 1663500 -235.2337 -235.2337 0.17467352 0.22138155 0.16948315 0.13315587 -235.2337 0 1663600 -235.2337 -235.2337 -0.22218236 -0.093129448 0.025686729 -0.59910436 -235.2337 0 1663700 -235.2337 -235.2337 -0.10079926 -0.10407639 -0.064348285 -0.13397311 -235.2337 0 1663800 -235.2337 -235.2337 0.00020059553 0.0088552848 0.0065011048 -0.014754603 -235.2337 0 1663900 -235.2337 -235.2337 -0.038893177 -0.084487425 -0.015420565 -0.016771542 -235.2337 0 1664000 -235.2337 -235.2337 -0.014930124 -0.024916275 -0.024992285 0.0051181871 -235.2337 0 1664100 -235.2337 -235.2337 -3.2286073e-06 2.9324347e-07 -9.1675152e-05 8.1696087e-05 -235.2337 0 1664200 -235.2337 -235.2337 -5.1359435e-08 -4.217231e-08 -1.4315169e-07 3.1245697e-08 -235.2337 0 1664300 -235.2337 -235.2337 2.3710499e-09 3.8505717e-09 3.3906281e-09 -1.2805002e-10 -235.2337 0 1664309 -235.2337 -235.2337 -4.2897537e-09 -1.7969734e-09 -3.35621e-09 -7.7160777e-09 -235.2337 0 Loop time of 20.5449 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.232198427 -235.233696674 -235.233696674 Force two-norm initial, final = 0.581749 2.71263e-11 Force max component initial, final = 0.530872 1.68352e-11 Final line search alpha, max atom move = 1 1.68352e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.426 | 18.426 | 18.426 | 0.0 | 89.69 Neigh | 0.55536 | 0.55536 | 0.55536 | 0.0 | 2.70 Comm | 0.45588 | 0.45588 | 0.45588 | 0.0 | 2.22 Output | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.00 Modify | 0.01942 | 0.01942 | 0.01942 | 0.0 | 0.09 Other | | 1.088 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1664309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664309 -235.30197 -235.30197 -72.153003 111.37351 -30.520187 -297.31234 -235.30197 0 1664400 -235.30423 -235.30423 -1.930919 0.89216816 -4.1239179 -2.5610073 -235.30423 0 1664500 -235.30425 -235.30425 -0.22750321 -0.42125259 0.10954299 -0.37080003 -235.30425 0 1664600 -235.30425 -235.30425 0.028422435 -0.13313134 0.46350595 -0.2451073 -235.30425 0 1664700 -235.30425 -235.30425 -0.26281931 -0.16190579 -0.22198043 -0.40457171 -235.30425 0 1664800 -235.30425 -235.30425 -0.0071608524 0.026719696 -0.022370118 -0.025832136 -235.30425 0 1664900 -235.30425 -235.30425 -0.00073068017 -0.0048720064 0.0016808083 0.00099915751 -235.30425 0 1665000 -235.30425 -235.30425 -0.00010702572 1.6672143e-05 -0.00023290733 -0.00010484197 -235.30425 0 1665002 -235.30425 -235.30425 -5.0002767e-05 5.4918336e-05 0.00026212361 -0.00046705025 -235.30425 0 Loop time of 14.1563 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301972221 -235.304247238 -235.304247238 Force two-norm initial, final = 0.711398 1.2692e-06 Force max component initial, final = 0.648528 1.01886e-06 Final line search alpha, max atom move = 1 1.01886e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.483 | 12.483 | 12.483 | 0.0 | 88.18 Neigh | 0.67188 | 0.67188 | 0.67188 | 0.0 | 4.75 Comm | 0.29661 | 0.29661 | 0.29661 | 0.0 | 2.10 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.01 Other | | 0.7024 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665002 -235.38288 -235.38288 -82.674312 126.02275 -35.120969 -338.92472 -235.38288 0 1665100 -235.38585 -235.38585 -0.15085659 0.7608678 7.880278 -9.0937155 -235.38585 0 1665200 -235.3859 -235.3859 -0.1912496 -0.11515699 -0.15389407 -0.30469774 -235.3859 0 1665300 -235.3859 -235.3859 0.017543343 -0.74740534 0.4619046 0.33813077 -235.3859 0 1665400 -235.3859 -235.3859 0.18963272 0.11119433 0.2923912 0.16531264 -235.3859 0 1665500 -235.3859 -235.3859 -0.12709868 -0.14174654 -0.11391853 -0.12563097 -235.3859 0 1665600 -235.3859 -235.3859 -0.027163265 -0.082130248 -0.029629302 0.030269756 -235.3859 0 1665700 -235.3859 -235.3859 -0.02244294 -0.029959548 -0.015530423 -0.021838848 -235.3859 0 1665788 -235.3859 -235.3859 0.0018918787 -0.0070652349 0.0045618446 0.0081790264 -235.3859 0 Loop time of 16.3081 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.382877496 -235.385896608 -235.385896608 Force two-norm initial, final = 0.810383 2.58633e-05 Force max component initial, final = 0.739131 1.78386e-05 Final line search alpha, max atom move = 1 1.78386e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 86.82 Neigh | 0.93295 | 0.93295 | 0.93295 | 0.0 | 5.72 Comm | 0.39003 | 0.39003 | 0.39003 | 0.0 | 2.39 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.018577 | 0.018577 | 0.018577 | 0.0 | 0.11 Other | | 0.8071 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665788 -235.47136 -235.47136 -88.940212 135.28333 -38.097556 -364.00641 -235.47136 0 1665800 -235.47423 -235.47423 -0.81665889 16.084775 -28.67136 10.136609 -235.47423 0 1665900 -235.4749 -235.4749 -5.3642286 8.1086201 -8.049786 -16.15152 -235.4749 0 1666000 -235.47491 -235.47491 0.92812034 1.3173116 0.91023911 0.55681034 -235.47491 0 1666100 -235.47491 -235.47491 -0.029851194 -0.12961092 0.14667673 -0.10661939 -235.47491 0 1666200 -235.47491 -235.47491 -0.012838507 0.0012147429 -0.025282044 -0.014448219 -235.47491 0 1666300 -235.47491 -235.47491 -0.0028091122 -0.0099812729 -0.00026590961 0.0018198459 -235.47491 0 1666400 -235.47491 -235.47491 0.00074042135 0.002877401 -0.0008286669 0.00017252993 -235.47491 0 1666500 -235.47491 -235.47491 -1.3746117e-05 -0.00034224282 0.00030710605 -6.101586e-06 -235.47491 0 1666600 -235.47491 -235.47491 2.8668677e-07 1.0351111e-06 -4.7077845e-07 2.9572765e-07 -235.47491 0 1666700 -235.47491 -235.47491 9.8276024e-09 2.7005297e-08 4.0765953e-08 -3.8288443e-08 -235.47491 0 1666800 -235.47491 -235.47491 6.9326102e-10 -1.0939755e-09 1.9755151e-09 1.1982435e-09 -235.47491 0 Loop time of 20.8334 on 1 procs for 1012 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 = -235.471355865 -235.474910651 -235.474910651 Force two-norm initial, final = 0.870458 5.86815e-12 Force max component initial, final = 0.793628 4.30644e-12 Final line search alpha, max atom move = 1 4.30644e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.517 | 18.517 | 18.517 | 0.0 | 88.88 Neigh | 0.6466 | 0.6466 | 0.6466 | 0.0 | 3.10 Comm | 0.57574 | 0.57574 | 0.57574 | 0.0 | 2.76 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.00 Modify | 0.019357 | 0.019357 | 0.019357 | 0.0 | 0.09 Other | | 1.074 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1666800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666800 -235.56241 -235.56241 -90.179207 136.24279 -38.294487 -368.48592 -235.56241 0 1666900 -235.56608 -235.56608 -0.43947803 -10.337634 -17.601452 26.620652 -235.56608 0 1667000 -235.56613 -235.56613 0.29787017 0.13236625 0.036674138 0.72457012 -235.56613 0 1667100 -235.56613 -235.56613 -0.055457973 0.15229935 -0.056164189 -0.26250909 -235.56613 0 1667200 -235.56613 -235.56613 -0.013789034 -0.05122218 0.0018122905 0.0080427866 -235.56613 0 1667300 -235.56613 -235.56613 -0.0018733175 -0.0032178913 -0.00088109103 -0.00152097 -235.56613 0 1667400 -235.56613 -235.56613 -1.7922399e-05 -3.3701537e-05 3.0359278e-05 -5.0424937e-05 -235.56613 0 1667500 -235.56613 -235.56613 -4.381847e-06 3.2400118e-05 -8.8337548e-06 -3.6711904e-05 -235.56613 0 1667600 -235.56613 -235.56613 -9.1181716e-10 -1.8058405e-08 5.7770464e-08 -4.244751e-08 -235.56613 0 1667671 -235.56613 -235.56613 -1.0485923e-09 -2.708051e-09 -4.313673e-09 3.875947e-09 -235.56613 0 Loop time of 18.2044 on 1 procs for 871 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 = -235.562411377 -235.566127732 -235.566127732 Force two-norm initial, final = 0.880641 1.46462e-11 Force max component initial, final = 0.803179 9.40098e-12 Final line search alpha, max atom move = 1 9.40098e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.083 | 16.083 | 16.083 | 0.0 | 88.35 Neigh | 0.77313 | 0.77313 | 0.77313 | 0.0 | 4.25 Comm | 0.47494 | 0.47494 | 0.47494 | 0.0 | 2.61 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0026598 | 0.0026598 | 0.0026598 | 0.0 | 0.01 Other | | 0.87 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 1667671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667671 -235.64955 -235.64955 -84.717564 127.22387 -35.712917 -345.66365 -235.64955 0 1667700 -235.65258 -235.65258 5.2128113 8.4581483 2.9572333 4.2230522 -235.65258 0 1667800 -235.65288 -235.65288 -10.176281 -14.19224 -3.0754578 -13.261145 -235.65288 0 1667900 -235.65289 -235.65289 -0.033172783 -0.33546127 -0.16590365 0.40184657 -235.65289 0 1668000 -235.6529 -235.6529 -0.25240625 0.18345355 -1.1859505 0.24527823 -235.6529 0 1668100 -235.6529 -235.6529 -0.023884169 -0.023643154 -0.020558062 -0.02745129 -235.6529 0 1668200 -235.6529 -235.6529 0.0011765843 0.0002432044 0.0012059698 0.0020805787 -235.6529 0 1668300 -235.6529 -235.6529 -0.00041609149 -0.00026584203 -0.00051119282 -0.00047123964 -235.6529 0 1668400 -235.6529 -235.6529 -1.6711191e-07 8.2563168e-06 1.4733302e-05 -2.3490954e-05 -235.6529 0 1668427 -235.6529 -235.6529 -3.1471901e-07 -3.629129e-07 -3.6488747e-07 -2.1635665e-07 -235.6529 0 Loop time of 15.7005 on 1 procs for 756 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 = -235.649545202 -235.652895489 -235.652895489 Force two-norm initial, final = 0.825872 1.65462e-09 Force max component initial, final = 0.753234 7.95021e-10 Final line search alpha, max atom move = 1 7.95021e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 88.24 Neigh | 0.6454 | 0.6454 | 0.6454 | 0.0 | 4.11 Comm | 0.38089 | 0.38089 | 0.38089 | 0.0 | 2.43 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0021305 | 0.0021305 | 0.0021305 | 0.0 | 0.01 Other | | 0.8177 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1668427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668427 -235.7249 -235.7249 -72.896024 105.97794 -29.740673 -294.92534 -235.7249 0 1668500 -235.72732 -235.72732 1.5454982 0.76333235 4.7631843 -0.89002192 -235.72732 0 1668600 -235.72738 -235.72738 0.40197738 1.4069854 -1.5885568 1.3875035 -235.72738 0 1668700 -235.72738 -235.72738 -0.2630972 -1.3023913 -0.020350432 0.53345012 -235.72738 0 1668800 -235.72738 -235.72738 0.14081449 0.77152062 -0.38026566 0.031188512 -235.72738 0 1668900 -235.72738 -235.72738 0.1058884 0.049345372 0.1036892 0.16463061 -235.72738 0 1669000 -235.72738 -235.72738 0.037664526 0.042314876 0.18243581 -0.1117571 -235.72738 0 1669100 -235.72738 -235.72738 -0.0082374237 -0.0271676 -0.033753681 0.036209009 -235.72738 0 1669200 -235.72738 -235.72738 0.013309473 0.010026885 0.0047028059 0.025198728 -235.72738 0 1669300 -235.72738 -235.72738 5.4097901e-06 3.4400561e-06 3.3502142e-05 -2.0712828e-05 -235.72738 0 1669400 -235.72738 -235.72738 1.6455931e-06 5.9507868e-07 3.0578842e-06 1.2838163e-06 -235.72738 0 1669500 -235.72738 -235.72738 9.1713354e-09 2.8530155e-09 2.4390447e-09 2.2221946e-08 -235.72738 0 1669600 -235.72738 -235.72738 -2.1661401e-09 2.2240532e-09 -6.5535641e-09 -2.1689095e-09 -235.72738 0 1669700 -235.72738 -235.72738 -3.7154902e-09 3.9049429e-10 -3.9739111e-09 -7.5630538e-09 -235.72738 0 1669702 -235.72738 -235.72738 3.8507019e-10 2.5914103e-10 3.488179e-10 5.4725164e-10 -235.72738 0 Loop time of 25.8277 on 1 procs for 1275 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 = -235.724896751 -235.727380072 -235.727380072 Force two-norm initial, final = 0.702787 2.49962e-12 Force max component initial, final = 0.642515 1.19238e-12 Final line search alpha, max atom move = 1 1.19238e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.288 | 23.288 | 23.288 | 0.0 | 90.17 Neigh | 0.53541 | 0.53541 | 0.53541 | 0.0 | 2.07 Comm | 0.56616 | 0.56616 | 0.56616 | 0.0 | 2.19 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.00 Modify | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.14 Other | | 1.4 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1669702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669702 -235.78023 -235.78023 -52.935802 74.977535 -19.91113 -213.87381 -235.78023 0 1669800 -235.7815 -235.7815 0.018652076 -7.661785 2.7438159 4.9739253 -235.7815 0 1669900 -235.78156 -235.78156 2.8627325 2.6918919 5.2093574 0.68694828 -235.78156 0 1670000 -235.78156 -235.78156 0.081262516 0.19167309 -0.40304273 0.45515719 -235.78156 0 1670100 -235.78156 -235.78156 -0.3793359 -0.61486853 -0.25473474 -0.26840442 -235.78156 0 1670200 -235.78156 -235.78156 -0.076087443 -0.011938502 -0.15095974 -0.065364084 -235.78156 0 1670300 -235.78156 -235.78156 -0.041094193 -0.055488356 -0.15627567 0.08848145 -235.78156 0 1670400 -235.78156 -235.78156 -0.050562408 0.016222395 -0.005741177 -0.16216844 -235.78156 0 1670500 -235.78156 -235.78156 0.00066274806 -0.0014151344 0.0023403204 0.0010630581 -235.78156 0 1670600 -235.78156 -235.78156 -6.9803149e-07 -4.7747023e-07 7.2900193e-06 -8.9066436e-06 -235.78156 0 1670700 -235.78156 -235.78156 -2.9289914e-07 -1.3176709e-06 -1.0030115e-06 1.441985e-06 -235.78156 0 1670800 -235.78156 -235.78156 -4.6656848e-08 -3.7346511e-08 -5.7691235e-08 -4.4932798e-08 -235.78156 0 1670900 -235.78156 -235.78156 -4.9336688e-09 -1.0977516e-09 -4.2893759e-09 -9.4138788e-09 -235.78156 0 1670964 -235.78156 -235.78156 -3.985033e-09 -3.8176982e-09 9.8513029e-09 -1.7988704e-08 -235.78156 0 Loop time of 26.0409 on 1 procs for 1262 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 = -235.780230786 -235.781564782 -235.781564782 Force two-norm initial, final = 0.508249 4.55713e-11 Force max component initial, final = 0.465845 3.91858e-11 Final line search alpha, max atom move = 1 3.91858e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.135 | 23.135 | 23.135 | 0.0 | 88.84 Neigh | 0.96796 | 0.96796 | 0.96796 | 0.0 | 3.72 Comm | 0.53777 | 0.53777 | 0.53777 | 0.0 | 2.07 Output | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.00 Modify | 0.020064 | 0.020064 | 0.020064 | 0.0 | 0.08 Other | | 1.38 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 139 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 : 1670964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670964 -235.80842 -235.80842 -26.756592 34.126523 -6.7670487 -107.62925 -235.80842 0 1671000 -235.80875 -235.80875 -0.67991084 5.9417706 -11.008464 3.0269604 -235.80875 0 1671100 -235.80878 -235.80878 0.082487081 0.07519208 0.34929827 -0.17702911 -235.80878 0 1671200 -235.80878 -235.80878 -0.27706002 -0.38839208 -0.23486132 -0.20792664 -235.80878 0 1671300 -235.80878 -235.80878 -0.014213908 -0.017518924 -0.01697603 -0.0081467683 -235.80878 0 1671400 -235.80878 -235.80878 1.6093145e-05 -6.215917e-05 -7.4278998e-05 0.0001847176 -235.80878 0 1671467 -235.80878 -235.80878 3.2960219e-08 -3.1328241e-08 4.8182033e-08 8.2026866e-08 -235.80878 0 Loop time of 10.2319 on 1 procs for 503 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 = -235.808419891 -235.808783548 -235.808783548 Force two-norm initial, final = 0.253391 1.73665e-09 Force max component initial, final = 0.234398 3.56804e-10 Final line search alpha, max atom move = 1 3.56804e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2178 | 9.2178 | 9.2178 | 0.0 | 90.09 Neigh | 0.26985 | 0.26985 | 0.26985 | 0.0 | 2.64 Comm | 0.26947 | 0.26947 | 0.26947 | 0.0 | 2.63 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.01845 | 0.01845 | 0.01845 | 0.0 | 0.18 Other | | 0.4561 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671467 -235.80548 -235.80548 3.6369341 -11.489268 8.4864379 13.913633 -235.80548 0 1671500 -235.80552 -235.80552 -0.6325353 -1.2406851 0.41791269 -1.0748335 -235.80552 0 1671600 -235.80552 -235.80552 -0.90244126 -1.1822659 -0.94918092 -0.57587694 -235.80552 0 1671700 -235.80552 -235.80552 -0.24315789 -0.11022889 -0.33173539 -0.28750938 -235.80552 0 1671800 -235.80552 -235.80552 -0.19881578 -0.2004731 -0.1502408 -0.24573343 -235.80552 0 1671900 -235.80552 -235.80552 -0.0091964639 0.068404303 0.054458209 -0.1504519 -235.80552 0 1672000 -235.80552 -235.80552 0.063063347 0.17594164 0.35929672 -0.34604832 -235.80552 0 1672100 -235.80552 -235.80552 0.088422344 0.14030668 0.0045637621 0.12039659 -235.80552 0 1672200 -235.80552 -235.80552 -0.06607163 -0.061796081 -0.061335287 -0.075083523 -235.80552 0 1672300 -235.80552 -235.80552 -0.0023830353 -0.0057891374 0.00057765886 -0.0019376274 -235.80552 0 1672400 -235.80552 -235.80552 -5.5176689e-05 -9.4309926e-05 -0.00010448541 3.3265275e-05 -235.80552 0 1672475 -235.80552 -235.80552 5.7551885e-05 4.68739e-05 5.2435322e-05 7.3346433e-05 -235.80552 0 Loop time of 20.0376 on 1 procs for 1008 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 = -235.805481079 -235.805520753 -235.805520753 Force two-norm initial, final = 0.0477355 3.1539e-07 Force max component initial, final = 0.0302993 1.59723e-07 Final line search alpha, max atom move = 1 1.59723e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 93.62 Neigh | 0.075176 | 0.075176 | 0.075176 | 0.0 | 0.38 Comm | 0.37707 | 0.37707 | 0.37707 | 0.0 | 1.88 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 0.01 Other | | 0.8234 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1672475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672475 -235.77192 -235.77192 33.400973 -58.072831 23.33909 134.93666 -235.77192 0 1672500 -235.7724 -235.7724 -4.6124114 -12.853631 2.2642957 -3.2478986 -235.7724 0 1672600 -235.77245 -235.77245 -0.44269483 0.67586168 -1.0925092 -0.911437 -235.77245 0 1672700 -235.77245 -235.77245 -0.081022493 -0.51104191 0.19010465 0.077869787 -235.77245 0 1672800 -235.77245 -235.77245 -0.64500001 0.32969689 -1.371268 -0.89342888 -235.77245 0 1672900 -235.77246 -235.77246 0.031530651 0.014442714 -0.10802801 0.18817725 -235.77246 0 1673000 -235.77246 -235.77246 -0.10696566 -0.10354662 -0.11368708 -0.10366328 -235.77246 0 1673100 -235.77246 -235.77246 0.030981884 0.077725232 0.030773792 -0.015553371 -235.77246 0 1673200 -235.77246 -235.77246 0.0019389481 -0.01631504 -0.055842896 0.07797478 -235.77246 0 1673300 -235.77246 -235.77246 0.0023543215 0.0021545413 0.0017435892 0.0031648342 -235.77246 0 1673400 -235.77246 -235.77246 1.1625983e-05 1.7004476e-05 8.5658952e-06 9.307579e-06 -235.77246 0 1673500 -235.77246 -235.77246 6.0185019e-07 -6.2038226e-09 1.8780592e-06 -6.6304812e-08 -235.77246 0 1673600 -235.77246 -235.77246 4.774477e-09 1.8789944e-08 -1.8358773e-08 1.3892259e-08 -235.77246 0 1673700 -235.77246 -235.77246 -7.5922657e-12 1.2344562e-09 -7.1135468e-10 -5.4587831e-10 -235.77246 0 1673723 -235.77246 -235.77246 -1.1908464e-10 -4.8816877e-10 -4.0147488e-10 5.3238973e-10 -235.77246 0 Loop time of 25.1631 on 1 procs for 1248 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 = -235.771917623 -235.772455182 -235.772455182 Force two-norm initial, final = 0.332071 2.34269e-12 Force max component initial, final = 0.293851 1.15931e-12 Final line search alpha, max atom move = 1 1.15931e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.498 | 22.498 | 22.498 | 0.0 | 89.41 Neigh | 0.62677 | 0.62677 | 0.62677 | 0.0 | 2.49 Comm | 0.46875 | 0.46875 | 0.46875 | 0.0 | 1.86 Output | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.00 Modify | 0.035953 | 0.035953 | 0.035953 | 0.0 | 0.14 Other | | 1.533 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1673723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673723 -235.71269 -235.71269 59.162275 -98.43277 35.460108 240.45949 -235.71269 0 1673800 -235.71423 -235.71423 -7.9614758 -12.606315 -23.238256 11.960143 -235.71423 0 1673900 -235.71428 -235.71428 -0.12294017 0.12536659 0.15640141 -0.65058852 -235.71428 0 1674000 -235.71428 -235.71428 -0.10731898 -0.30068857 -0.57215344 0.55088507 -235.71428 0 1674100 -235.71428 -235.71428 0.22220392 0.094870214 0.40827883 0.16346273 -235.71428 0 1674200 -235.71428 -235.71428 0.023905937 0.025588521 0.025796054 0.020333237 -235.71428 0 1674300 -235.71428 -235.71428 0.00010758508 0.0003928971 -0.00033717521 0.00026703337 -235.71428 0 1674303 -235.71428 -235.71428 0.00015573949 0.00019126841 -0.0019190948 0.0021950448 -235.71428 0 Loop time of 12.2339 on 1 procs for 580 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 = -235.71269079 -235.714283715 -235.714283715 Force two-norm initial, final = 0.58513 6.3957e-06 Force max component initial, final = 0.523692 4.78002e-06 Final line search alpha, max atom move = 1 4.78002e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.607 | 10.607 | 10.607 | 0.0 | 86.70 Neigh | 0.7518 | 0.7518 | 0.7518 | 0.0 | 6.15 Comm | 0.28865 | 0.28865 | 0.28865 | 0.0 | 2.36 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.01 Other | | 0.5844 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1674303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674303 -235.63556 -235.63556 79.18769 -127.90019 44.884616 320.57865 -235.63556 0 1674400 -235.63823 -235.63823 -7.2043424 -0.71435925 -6.9423793 -13.956288 -235.63823 0 1674500 -235.63826 -235.63826 2.9290778 2.7672802 5.2280384 0.79191482 -235.63826 0 1674600 -235.63827 -235.63827 -0.079612286 0.87321516 -0.39446663 -0.71758539 -235.63827 0 1674700 -235.63828 -235.63828 -0.4192551 -0.56341727 0.10344392 -0.79779195 -235.63828 0 1674800 -235.63828 -235.63828 0.030498959 0.11920321 -0.046383421 0.018677085 -235.63828 0 1674900 -235.63828 -235.63828 -0.0022054907 -0.0039830486 -0.0039915014 0.0013580779 -235.63828 0 1675000 -235.63828 -235.63828 0.00046794115 0.00036297739 0.00017736707 0.000863479 -235.63828 0 1675100 -235.63828 -235.63828 1.6357629e-09 3.2230515e-09 2.767963e-09 -1.0837259e-09 -235.63828 0 1675200 -235.63828 -235.63828 -1.2299929e-09 2.7346676e-10 6.1875774e-10 -4.5822033e-09 -235.63828 0 1675294 -235.63828 -235.63828 -7.799714e-11 -2.5475844e-10 9.4060897e-10 -9.1984195e-10 -235.63828 0 Loop time of 21.0478 on 1 procs for 991 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 = -235.635559574 -235.638277 -235.638277 Force two-norm initial, final = 0.776418 3.92089e-12 Force max component initial, final = 0.698287 2.04903e-12 Final line search alpha, max atom move = 1 2.04903e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.95 | 17.95 | 17.95 | 0.0 | 85.28 Neigh | 1.5258 | 1.5258 | 1.5258 | 0.0 | 7.25 Comm | 0.56481 | 0.56481 | 0.56481 | 0.0 | 2.68 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.018881 | 0.018881 | 0.018881 | 0.0 | 0.09 Other | | 0.9875 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 208 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675294 -235.54906 -235.54906 89.975899 -145.66313 48.984533 366.60629 -235.54906 0 1675300 -235.55137 -235.55137 31.187077 53.281566 10.101214 30.17845 -235.55137 0 1675400 -235.5525 -235.5525 4.4353069 -0.99357858 -17.146572 31.446071 -235.5525 0 1675500 -235.55252 -235.55252 0.033111772 0.0074283768 -0.35021655 0.44212349 -235.55252 0 1675600 -235.55252 -235.55252 0.356341 0.69205268 -0.22070948 0.59767982 -235.55252 0 1675700 -235.55252 -235.55252 0.0062870355 0.086990172 -0.033182849 -0.034946217 -235.55252 0 1675800 -235.55252 -235.55252 -0.0027742843 -0.0032242988 -0.00034983063 -0.0047487234 -235.55252 0 1675900 -235.55252 -235.55252 -1.248381e-05 -4.0368749e-05 -1.7268487e-05 2.0185807e-05 -235.55252 0 1676000 -235.55252 -235.55252 -1.6321634e-05 -1.6946417e-05 -1.2633806e-05 -1.9384678e-05 -235.55252 0 1676100 -235.55252 -235.55252 1.8193486e-08 1.41349e-08 1.2689133e-08 2.7756425e-08 -235.55252 0 1676200 -235.55252 -235.55252 -2.4274761e-09 -1.0921809e-08 -6.544554e-09 1.0183935e-08 -235.55252 0 1676269 -235.55252 -235.55252 -4.0175911e-10 -4.1584732e-11 -1.4890269e-09 3.253343e-10 -235.55252 0 Loop time of 19.973 on 1 procs for 975 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 = -235.549063007 -235.552522395 -235.552522395 Force two-norm initial, final = 0.886689 4.2278e-12 Force max component initial, final = 0.79871 3.24447e-12 Final line search alpha, max atom move = 1 3.24447e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.756 | 17.756 | 17.756 | 0.0 | 88.90 Neigh | 0.66642 | 0.66642 | 0.66642 | 0.0 | 3.34 Comm | 0.38427 | 0.38427 | 0.38427 | 0.0 | 1.92 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.002789 | 0.002789 | 0.002789 | 0.0 | 0.01 Other | | 1.163 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1676269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676269 -235.60617 -235.60617 -54.721113 -1.6814098 58.728137 -221.21007 -235.60617 0 1676300 -235.60737 -235.60737 2.5199752 -0.90124625 8.5094552 -0.04828322 -235.60737 0 1676400 -235.60749 -235.60749 -4.081525 -7.536131 -2.5366957 -2.1717481 -235.60749 0 1676500 -235.6075 -235.6075 -0.052468455 0.097794672 -0.44478554 0.1895855 -235.6075 0 1676600 -235.6075 -235.6075 -0.53747566 7.9305646e-05 -0.47934105 -1.1331652 -235.6075 0 1676700 -235.6075 -235.6075 -0.011326831 -0.11673645 -0.23736633 0.32012229 -235.6075 0 1676800 -235.6075 -235.6075 0.087234558 0.048554083 0.19335694 0.019792652 -235.6075 0 1676900 -235.6075 -235.6075 -0.064474462 -0.10984416 -0.029829056 -0.053750165 -235.6075 0 1676974 -235.6075 -235.6075 -0.0020238959 -0.0035992708 -0.0037596173 0.0012872003 -235.6075 0 Loop time of 14.6589 on 1 procs for 705 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 = -235.606167983 -235.607498348 -235.607498348 Force two-norm initial, final = 0.511655 3.91423e-05 Force max component initial, final = 0.482058 8.8137e-06 Final line search alpha, max atom move = 1 8.8137e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 88.20 Neigh | 0.68743 | 0.68743 | 0.68743 | 0.0 | 4.69 Comm | 0.32555 | 0.32555 | 0.32555 | 0.0 | 2.22 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.018127 | 0.018127 | 0.018127 | 0.0 | 0.12 Other | | 0.6983 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1676974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676974 -235.52183 -235.52183 86.704996 -156.24748 63.008869 353.3536 -235.52183 0 1677000 -235.52466 -235.52466 34.792702 29.636149 -6.366993 81.10895 -235.52466 0 1677100 -235.52503 -235.52503 0.7989411 0.40111275 1.0414808 0.95422979 -235.52503 0 1677200 -235.52503 -235.52503 0.45117679 0.021245963 1.1116636 0.22062081 -235.52503 0 1677300 -235.52503 -235.52503 0.26401932 0.33613966 -0.43694887 0.89286715 -235.52503 0 1677400 -235.52504 -235.52504 0.13773447 0.22017096 0.43944406 -0.24641161 -235.52504 0 1677500 -235.52504 -235.52504 -0.034119512 -0.019068442 0.084546866 -0.16783696 -235.52504 0 1677600 -235.52504 -235.52504 0.005358694 0.008338333 0.0087372051 -0.00099945619 -235.52504 0 1677700 -235.52504 -235.52504 2.7149554e-07 -1.7806263e-06 -8.3809672e-06 1.097608e-05 -235.52504 0 1677800 -235.52504 -235.52504 -3.4513938e-07 -2.4295434e-07 -5.4505419e-07 -2.4740962e-07 -235.52504 0 1677900 -235.52504 -235.52504 1.6689043e-11 2.7642022e-09 6.6233081e-09 -9.3374432e-09 -235.52504 0 1677941 -235.52504 -235.52504 -3.1792882e-10 8.5041914e-10 -1.2993814e-09 -5.0482415e-10 -235.52504 0 Loop time of 19.7236 on 1 procs for 967 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 = -235.521832708 -235.525035748 -235.525035748 Force two-norm initial, final = 0.872299 7.02052e-12 Force max component initial, final = 0.769904 2.83145e-12 Final line search alpha, max atom move = 1 2.83145e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.544 | 17.544 | 17.544 | 0.0 | 88.95 Neigh | 0.52118 | 0.52118 | 0.52118 | 0.0 | 2.64 Comm | 0.48847 | 0.48847 | 0.48847 | 0.0 | 2.48 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.018897 | 0.018897 | 0.018897 | 0.0 | 0.10 Other | | 1.15 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 91 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 : 1677941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677941 -235.44176 -235.44176 84.826716 -150.44198 58.009406 346.91273 -235.44176 0 1678000 -235.44472 -235.44472 19.366604 26.561113 15.510901 16.027798 -235.44472 0 1678100 -235.44479 -235.44479 -0.13328911 0.16498063 -0.11874712 -0.44610083 -235.44479 0 1678200 -235.44479 -235.44479 0.02257245 -0.23420088 0.10984953 0.1920687 -235.44479 0 1678300 -235.44479 -235.44479 0.031333097 0.045285304 0.043874779 0.0048392082 -235.44479 0 1678400 -235.44479 -235.44479 -0.026691731 -0.12305627 -0.083448046 0.12642913 -235.44479 0 1678500 -235.44479 -235.44479 -0.14711396 -0.095944077 -0.19257407 -0.15282373 -235.44479 0 1678600 -235.44479 -235.44479 -0.05944897 -0.056166585 -0.019733575 -0.10244675 -235.44479 0 1678700 -235.44479 -235.44479 0.010346417 -0.0056476709 0.023674376 0.013012547 -235.44479 0 1678800 -235.44479 -235.44479 0.00054165435 0.00010045063 0.00099523662 0.00052927581 -235.44479 0 1678900 -235.44479 -235.44479 1.7393903e-06 -9.1556021e-07 5.4245508e-06 7.0918022e-07 -235.44479 0 1679000 -235.44479 -235.44479 5.1295535e-07 4.3264918e-06 -3.0475169e-06 2.5989114e-07 -235.44479 0 1679100 -235.44479 -235.44479 1.4803132e-09 2.1692536e-09 -4.8893696e-09 7.1610557e-09 -235.44479 0 1679148 -235.44479 -235.44479 1.9293291e-09 1.1449453e-09 2.0548564e-09 2.5881855e-09 -235.44479 0 Loop time of 24.6568 on 1 procs for 1207 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 = -235.441761179 -235.444788913 -235.444788913 Force two-norm initial, final = 0.852579 9.2933e-12 Force max component initial, final = 0.756049 5.63997e-12 Final line search alpha, max atom move = 1 5.63997e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.918 | 21.918 | 21.918 | 0.0 | 88.89 Neigh | 0.64558 | 0.64558 | 0.64558 | 0.0 | 2.62 Comm | 0.49775 | 0.49775 | 0.49775 | 0.0 | 2.02 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.0036294 | 0.0036294 | 0.0036294 | 0.0 | 0.01 Other | | 1.591 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1679148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679148 -235.36938 -235.36938 78.239471 -135.08487 51.054721 318.74856 -235.36938 0 1679200 -235.37182 -235.37182 0.029721639 -2.3794209 -1.014976 3.4835619 -235.37182 0 1679300 -235.37188 -235.37188 -0.71703776 -3.720145 0.61421714 0.95481458 -235.37188 0 1679400 -235.37189 -235.37189 -0.88836121 -2.2545954 -2.7645221 2.3540338 -235.37189 0 1679500 -235.37189 -235.37189 -0.17628411 -0.34111464 -0.20590163 0.01816395 -235.37189 0 1679600 -235.37189 -235.37189 0.070750741 0.10277345 0.0052604484 0.10421833 -235.37189 0 1679700 -235.37189 -235.37189 -0.050575168 -0.078245467 -0.081997363 0.0085173279 -235.37189 0 1679800 -235.37189 -235.37189 -0.017027014 0.0083970228 0.065741828 -0.12521989 -235.37189 0 1679900 -235.37189 -235.37189 0.00073360576 0.0073518093 -0.0019448677 -0.0032061243 -235.37189 0 1679955 -235.37189 -235.37189 -0.00069862276 -0.0064904853 -0.0015101715 0.0059047886 -235.37189 0 Loop time of 16.8705 on 1 procs for 807 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369383214 -235.371890202 -235.371890202 Force two-norm initial, final = 0.779885 3.05174e-05 Force max component initial, final = 0.694833 1.41543e-05 Final line search alpha, max atom move = 1 1.41543e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.574 | 14.574 | 14.574 | 0.0 | 86.39 Neigh | 0.98496 | 0.98496 | 0.98496 | 0.0 | 5.84 Comm | 0.34562 | 0.34562 | 0.34562 | 0.0 | 2.05 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.018403 | 0.018403 | 0.018403 | 0.0 | 0.11 Other | | 0.9469 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 128 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 : 1679955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679955 -235.30824 -235.30824 65.855298 -114.83668 41.730141 270.67244 -235.30824 0 1680000 -235.30994 -235.30994 -21.0447 -24.298871 -31.966004 -6.8692259 -235.30994 0 1680100 -235.31004 -235.31004 0.48315094 0.84142715 -2.4527231 3.0607488 -235.31004 0 1680200 -235.31004 -235.31004 -0.56471377 -0.92992762 -0.71526574 -0.048947947 -235.31004 0 1680300 -235.31004 -235.31004 -0.16429046 -0.09057547 -0.23185124 -0.17044468 -235.31004 0 1680400 -235.31004 -235.31004 0.064400453 0.025343103 0.092189919 0.075668337 -235.31004 0 1680500 -235.31004 -235.31004 -0.016876461 -0.01333391 -0.007334599 -0.029960875 -235.31004 0 1680600 -235.31004 -235.31004 0.001523871 -0.00016136769 -0.00031555461 0.0050485354 -235.31004 0 1680700 -235.31004 -235.31004 1.7726208e-06 -0.00012485406 -9.7270072e-05 0.000227442 -235.31004 0 1680715 -235.31004 -235.31004 2.5677743e-06 8.9144553e-06 3.0782217e-06 -4.2893541e-06 -235.31004 0 Loop time of 15.5888 on 1 procs for 760 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 = -235.308236676 -235.310040696 -235.310040696 Force two-norm initial, final = 0.661934 8.66739e-08 Force max component initial, final = 0.590164 1.96652e-08 Final line search alpha, max atom move = 1 1.96652e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 88.68 Neigh | 0.51552 | 0.51552 | 0.51552 | 0.0 | 3.31 Comm | 0.37004 | 0.37004 | 0.37004 | 0.0 | 2.37 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.018133 | 0.018133 | 0.018133 | 0.0 | 0.12 Other | | 0.8603 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680715 -235.2607 -235.2607 50.897181 -89.729084 32.028155 210.39247 -235.2607 0 1680800 -235.26179 -235.26179 0.3824611 1.3903531 -3.5227427 3.2797729 -235.26179 0 1680900 -235.2618 -235.2618 0.01988679 0.37582416 0.94056254 -1.2567263 -235.2618 0 1681000 -235.2618 -235.2618 -0.0049195382 0.021421107 0.008742448 -0.044922169 -235.2618 0 1681100 -235.2618 -235.2618 -0.019668339 -0.053251098 -0.013961403 0.008207485 -235.2618 0 1681200 -235.2618 -235.2618 0.11127953 0.20576606 0.038026385 0.090046141 -235.2618 0 1681300 -235.2618 -235.2618 -0.0036599906 -0.0045216449 -0.002053647 -0.0044046798 -235.2618 0 1681400 -235.2618 -235.2618 -0.0074222819 -0.0083341996 -0.0020996552 -0.011832991 -235.2618 0 1681500 -235.2618 -235.2618 -2.8587008e-06 9.7539278e-06 1.1348446e-05 -2.9678476e-05 -235.2618 0 1681600 -235.2618 -235.2618 -3.4692343e-08 -3.937115e-08 -4.0668491e-08 -2.4037388e-08 -235.2618 0 1681625 -235.2618 -235.2618 3.3702437e-09 1.6383393e-08 3.9178182e-09 -1.019048e-08 -235.2618 0 Loop time of 18.6819 on 1 procs for 910 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 = -235.260703637 -235.261801835 -235.261801835 Force two-norm initial, final = 0.514911 4.40484e-11 Force max component initial, final = 0.45882 3.5738e-11 Final line search alpha, max atom move = 1 3.5738e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.609 | 16.609 | 16.609 | 0.0 | 88.90 Neigh | 0.61612 | 0.61612 | 0.61612 | 0.0 | 3.30 Comm | 0.37462 | 0.37462 | 0.37462 | 0.0 | 2.01 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0024676 | 0.0024676 | 0.0024676 | 0.0 | 0.01 Other | | 1.08 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 1681625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681625 -235.22831 -235.22831 34.451482 -61.437015 21.576798 143.21466 -235.22831 0 1681700 -235.22882 -235.22882 0.86839783 0.77337854 1.3617615 0.47005344 -235.22882 0 1681800 -235.22882 -235.22882 -0.029913477 0.0011875267 -0.06359399 -0.027333968 -235.22882 0 1681900 -235.22883 -235.22883 -0.097516531 -0.11080219 -0.1459408 -0.035806599 -235.22883 0 1682000 -235.22883 -235.22883 -0.082366409 0.18189759 -0.050588129 -0.37840869 -235.22883 0 1682100 -235.22883 -235.22883 -0.0070772433 -0.029735649 0.063210919 -0.054707 -235.22883 0 1682200 -235.22883 -235.22883 0.0078093953 -0.019371834 0.039086231 0.003713788 -235.22883 0 1682300 -235.22883 -235.22883 8.9317604e-05 0.009518526 -0.0072615456 -0.0019890276 -235.22883 0 1682400 -235.22883 -235.22883 -0.0031643782 -0.0085400014 -0.01048802 0.0095348871 -235.22883 0 1682500 -235.22883 -235.22883 0.00062965845 0.00069954126 0.0031423593 -0.0019529252 -235.22883 0 1682525 -235.22883 -235.22883 0.00012472469 -0.00040797768 0.00034043725 0.00044171451 -235.22883 0 Loop time of 18.1616 on 1 procs for 900 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.22830836 -235.228825358 -235.228825358 Force two-norm initial, final = 0.350869 1.99777e-06 Force max component initial, final = 0.312368 9.63397e-07 Final line search alpha, max atom move = 0.5 4.81699e-07 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.45 | 16.45 | 16.45 | 0.0 | 90.57 Neigh | 0.3077 | 0.3077 | 0.3077 | 0.0 | 1.69 Comm | 0.45312 | 0.45312 | 0.45312 | 0.0 | 2.49 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.01 Other | | 0.9482 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682525 -235.21194 -235.21194 17.388529 -31.581669 10.421437 73.325818 -235.21194 0 1682600 -235.21207 -235.21207 -1.0473406 -0.28888602 -1.6279355 -1.2252003 -235.21207 0 1682700 -235.21208 -235.21208 -0.2541472 -0.86065934 -0.14042889 0.23864662 -235.21208 0 1682800 -235.21208 -235.21208 -0.031881176 -0.090720088 0.091878134 -0.096801576 -235.21208 0 1682900 -235.21208 -235.21208 0.028487089 -0.01370658 0.036286696 0.062881151 -235.21208 0 1683000 -235.21208 -235.21208 0.0034716924 0.0028174993 0.011626499 -0.0040289214 -235.21208 0 1683100 -235.21208 -235.21208 0.0018188106 -0.00017433173 0.00074197436 0.0048887891 -235.21208 0 1683200 -235.21208 -235.21208 -5.720548e-05 -6.1851464e-05 -1.6020964e-05 -9.3744011e-05 -235.21208 0 1683300 -235.21208 -235.21208 7.8226329e-09 1.036924e-08 5.2011353e-08 -3.8912694e-08 -235.21208 0 1683341 -235.21208 -235.21208 7.90127e-09 3.5344688e-09 1.2795117e-08 7.3742245e-09 -235.21208 0 Loop time of 16.3217 on 1 procs for 816 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 = -235.211935362 -235.212076608 -235.212076608 Force two-norm initial, final = 0.1797 4.39799e-11 Force max component initial, final = 0.159949 2.79114e-11 Final line search alpha, max atom move = 1 2.79114e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.681 | 14.681 | 14.681 | 0.0 | 89.95 Neigh | 0.21963 | 0.21963 | 0.21963 | 0.0 | 1.35 Comm | 0.32663 | 0.32663 | 0.32663 | 0.0 | 2.00 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 0.01 Other | | 1.092 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683341 -235.21202 -235.21202 0.021176318 -0.15706387 -0.11584087 0.33643369 -235.21202 0 1683400 -235.21202 -235.21202 0.24542941 0.24641429 -0.62239188 1.1122658 -235.21202 0 1683500 -235.21203 -235.21203 0.15681314 0.31991978 0.48174788 -0.33122825 -235.21203 0 1683600 -235.21203 -235.21203 -0.072810554 -0.2333876 -0.12394271 0.13889865 -235.21203 0 1683700 -235.21203 -235.21203 -0.018236199 0.031566305 -0.028679101 -0.057595801 -235.21203 0 1683800 -235.21203 -235.21203 -0.060845767 -0.073613483 -0.042972127 -0.065951691 -235.21203 0 1683900 -235.21203 -235.21203 0.02042195 0.027023496 0.026462874 0.0077794801 -235.21203 0 1684000 -235.21203 -235.21203 -0.00078881365 0.0017200709 0.0022635485 -0.0063500603 -235.21203 0 1684100 -235.21203 -235.21203 -0.0045697418 -0.0057638684 -0.0024694356 -0.0054759214 -235.21203 0 1684200 -235.21203 -235.21203 3.1468603e-05 -0.00065676176 0.00036443602 0.00038673156 -235.21203 0 1684262 -235.21203 -235.21203 -0.0025262706 -0.002164405 -0.0026135105 -0.0028008963 -235.21203 0 Loop time of 18.2064 on 1 procs for 921 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 = -235.212015379 -235.212025277 -235.212025277 Force two-norm initial, final = 0.0102062 1.16113e-05 Force max component initial, final = 0.00366376 6.1101e-06 Final line search alpha, max atom move = 1 6.1101e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.009 | 17.009 | 17.009 | 0.0 | 93.43 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 0.15 Comm | 0.38473 | 0.38473 | 0.38473 | 0.0 | 2.11 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.002965 | 0.002965 | 0.002965 | 0.0 | 0.02 Other | | 0.7817 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684262 -235.22852 -235.22852 -17.186234 30.324855 -10.324661 -71.558898 -235.22852 0 1684300 -235.22865 -235.22865 0.26280201 5.2364067 4.8033163 -9.251317 -235.22865 0 1684400 -235.22866 -235.22866 -0.2367491 -0.5332264 -0.25318306 0.076162172 -235.22866 0 1684500 -235.22866 -235.22866 0.26683905 0.34059382 0.24539811 0.21452522 -235.22866 0 1684600 -235.22866 -235.22866 0.17050227 0.18407319 -0.13290239 0.46033601 -235.22866 0 1684700 -235.22866 -235.22866 0.016725164 0.049626812 -0.022457554 0.023006235 -235.22866 0 1684800 -235.22866 -235.22866 -0.0031014026 0.0062224345 -0.00016421397 -0.015362428 -235.22866 0 1684900 -235.22866 -235.22866 -0.018204546 -0.02699613 -0.016796022 -0.010821486 -235.22866 0 1685000 -235.22866 -235.22866 -0.00018637885 0.00018933528 -0.00040036977 -0.00034810205 -235.22866 0 1685100 -235.22866 -235.22866 -0.00031045135 -7.9886146e-05 -0.0005701718 -0.00028129609 -235.22866 0 1685200 -235.22866 -235.22866 0.00018348001 0.0002443243 0.00031515302 -9.0372744e-06 -235.22866 0 1685300 -235.22866 -235.22866 3.4728191e-09 1.6350059e-09 -5.7037421e-09 1.4487194e-08 -235.22866 0 1685382 -235.22866 -235.22866 -1.5008328e-09 -4.1242024e-09 2.9779302e-10 -6.7608902e-10 -235.22866 0 Loop time of 22.4786 on 1 procs for 1120 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 = -235.228518378 -235.228656321 -235.228656321 Force two-norm initial, final = 0.175003 1.17301e-11 Force max component initial, final = 0.156104 8.99593e-12 Final line search alpha, max atom move = 1 8.99593e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 92.06 Neigh | 0.20533 | 0.20533 | 0.20533 | 0.0 | 0.91 Comm | 0.45256 | 0.45256 | 0.45256 | 0.0 | 2.01 Output | 0.016837 | 0.016837 | 0.016837 | 0.0 | 0.07 Modify | 0.0033023 | 0.0033023 | 0.0033023 | 0.0 | 0.01 Other | | 1.106 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1685382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685382 -235.26102 -235.26102 -34.215023 58.498729 -21.006176 -140.13762 -235.26102 0 1685400 -235.26145 -235.26145 -5.452453 -3.1484766 -10.623781 -2.5851018 -235.26145 0 1685500 -235.26152 -235.26152 -4.9568015 -4.9320947 -7.1680041 -2.7703059 -235.26152 0 1685600 -235.26152 -235.26152 0.48859847 1.1671408 0.15266117 0.14599343 -235.26152 0 1685700 -235.26152 -235.26152 0.033807367 0.097946827 0.088706181 -0.085230909 -235.26152 0 1685800 -235.26152 -235.26152 -0.016996844 -0.0063619448 -0.02353687 -0.021091717 -235.26152 0 1685900 -235.26152 -235.26152 0.036756176 0.068223946 0.042343111 -0.00029853047 -235.26152 0 1686000 -235.26152 -235.26152 -0.002011945 -0.0098624493 -0.0052762528 0.0091028671 -235.26152 0 1686100 -235.26152 -235.26152 1.5526742e-06 0.00033610807 -0.00052340733 0.00019195728 -235.26152 0 1686200 -235.26152 -235.26152 -1.5046336e-07 -1.4962686e-07 -1.5631356e-07 -1.4544967e-07 -235.26152 0 1686300 -235.26152 -235.26152 2.5463672e-09 -7.0737805e-10 4.279664e-09 4.0668155e-09 -235.26152 0 1686323 -235.26152 -235.26152 4.7934928e-10 -8.631466e-09 -2.326791e-09 1.2396305e-08 -235.26152 0 Loop time of 19.1518 on 1 procs for 941 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 = -235.261018942 -235.261524034 -235.261524034 Force two-norm initial, final = 0.341811 3.44492e-11 Force max component initial, final = 0.305688 2.70415e-11 Final line search alpha, max atom move = 1 2.70415e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.305 | 17.305 | 17.305 | 0.0 | 90.36 Neigh | 0.50297 | 0.50297 | 0.50297 | 0.0 | 2.63 Comm | 0.32538 | 0.32538 | 0.32538 | 0.0 | 1.70 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.018673 | 0.018673 | 0.018673 | 0.0 | 0.10 Other | | 0.9994 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1686323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686323 -235.30859 -235.30859 -49.955512 85.12087 -31.141493 -203.84591 -235.30859 0 1686400 -235.30964 -235.30964 0.23493238 -2.467037 2.4226938 0.74914036 -235.30964 0 1686500 -235.30966 -235.30966 0.23822412 1.5706695 1.381275 -2.2372722 -235.30966 0 1686600 -235.30966 -235.30966 0.37022275 0.20625737 0.073893755 0.83051714 -235.30966 0 1686700 -235.30966 -235.30966 0.030421772 0.032306806 0.027917609 0.031040901 -235.30966 0 1686800 -235.30966 -235.30966 -0.036439966 -0.036286756 -0.015702608 -0.057330534 -235.30966 0 1686900 -235.30966 -235.30966 -0.023125203 -0.010947063 -0.025614295 -0.032814252 -235.30966 0 1687000 -235.30966 -235.30966 0.005197203 -0.0090702555 0.0021047741 0.02255709 -235.30966 0 1687100 -235.30966 -235.30966 0.00046842306 0.001163419 0.0024966174 -0.0022547672 -235.30966 0 1687200 -235.30966 -235.30966 -0.0004069375 0.00031232345 2.3976757e-05 -0.0015571127 -235.30966 0 1687300 -235.30966 -235.30966 -0.00010586365 -0.00020243326 -3.8149881e-05 -7.7007809e-05 -235.30966 0 1687400 -235.30966 -235.30966 -6.4393363e-07 -1.331166e-05 -1.5275575e-05 2.6655435e-05 -235.30966 0 1687500 -235.30966 -235.30966 5.0249384e-09 2.3037317e-08 -1.8864322e-08 1.090182e-08 -235.30966 0 1687568 -235.30966 -235.30966 2.2634072e-08 5.2127469e-08 2.1219025e-08 -5.4442777e-09 -235.30966 0 Loop time of 25.3471 on 1 procs for 1245 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 = -235.308592395 -235.309658706 -235.309658706 Force two-norm initial, final = 0.497211 1.2457e-10 Force max component initial, final = 0.44461 1.13666e-10 Final line search alpha, max atom move = 1 1.13666e-10 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.864 | 22.864 | 22.864 | 0.0 | 90.20 Neigh | 0.58467 | 0.58467 | 0.58467 | 0.0 | 2.31 Comm | 0.56193 | 0.56193 | 0.56193 | 0.0 | 2.22 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.00 Modify | 0.0034544 | 0.0034544 | 0.0034544 | 0.0 | 0.01 Other | | 1.332 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687568 -235.36969 -235.36969 -63.009074 108.94503 -39.988453 -257.9838 -235.36969 0 1687600 -235.37128 -235.37128 -2.5042025 -5.2315607 -3.4243833 1.1433365 -235.37128 0 1687700 -235.37142 -235.37142 0.18214611 -1.1073652 1.6007506 0.053052877 -235.37142 0 1687800 -235.37142 -235.37142 0.002411294 0.059432073 -0.5605865 0.50838831 -235.37142 0 1687900 -235.37142 -235.37142 0.32974701 0.01635076 0.29356508 0.6793252 -235.37142 0 1688000 -235.37142 -235.37142 -0.16709077 -0.14296299 -0.23491428 -0.12339505 -235.37142 0 1688100 -235.37142 -235.37142 0.0060192035 -0.10310789 0.041435948 0.079729551 -235.37142 0 1688200 -235.37142 -235.37142 -0.013614886 -0.019820899 0.026900679 -0.047924437 -235.37142 0 1688300 -235.37142 -235.37142 4.5786934e-05 5.0973775e-05 0.0010158636 -0.00092947654 -235.37142 0 1688400 -235.37142 -235.37142 -0.00010510486 -7.0358616e-05 -0.00011982473 -0.00012513123 -235.37142 0 1688423 -235.37142 -235.37142 4.6511358e-05 0.00064195708 -0.00057918651 7.6763511e-05 -235.37142 0 Loop time of 17.5986 on 1 procs for 855 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 = -235.369685735 -235.37142029 -235.37142029 Force two-norm initial, final = 0.630426 1.89654e-06 Force max component initial, final = 0.562604 1.39948e-06 Final line search alpha, max atom move = 1 1.39948e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.987 | 15.987 | 15.987 | 0.0 | 90.84 Neigh | 0.45495 | 0.45495 | 0.45495 | 0.0 | 2.59 Comm | 0.30224 | 0.30224 | 0.30224 | 0.0 | 1.72 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.0025764 | 0.0025764 | 0.0025764 | 0.0 | 0.01 Other | | 0.8511 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688423 -235.44187 -235.44187 -73.659827 127.43464 -48.094474 -300.31964 -235.44187 0 1688500 -235.44422 -235.44422 1.1626099 2.04885 0.80340389 0.63557599 -235.44422 0 1688600 -235.44427 -235.44427 -0.12743052 -0.85536356 0.13507701 0.33799499 -235.44427 0 1688700 -235.44427 -235.44427 -0.88188951 -0.5298228 -1.1665599 -0.94928587 -235.44427 0 1688800 -235.44427 -235.44427 0.094235382 0.42563363 -0.099431275 -0.043496204 -235.44427 0 1688900 -235.44427 -235.44427 0.012730549 0.020265893 0.026361704 -0.0084359496 -235.44427 0 1688978 -235.44427 -235.44427 0.010256056 0.011030474 0.013710094 0.006027599 -235.44427 0 Loop time of 11.6618 on 1 procs for 555 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 = -235.4418748 -235.444268158 -235.444268158 Force two-norm initial, final = 0.734869 4.08873e-05 Force max component initial, final = 0.654803 2.98892e-05 Final line search alpha, max atom move = 1 2.98892e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 88.54 Neigh | 0.45668 | 0.45668 | 0.45668 | 0.0 | 3.92 Comm | 0.35077 | 0.35077 | 0.35077 | 0.0 | 3.01 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.01 Other | | 0.5273 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1688978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688978 -235.52161 -235.52161 -79.758089 141.14365 -54.177081 -326.24084 -235.52161 0 1689000 -235.52415 -235.52415 0.46512504 -36.130874 31.093044 6.4332052 -235.52415 0 1689100 -235.52445 -235.52445 -2.5168747 2.8920848 -2.974776 -7.4679329 -235.52445 0 1689200 -235.5245 -235.5245 -0.1811231 -0.53217798 0.22205065 -0.23324196 -235.5245 0 1689300 -235.5245 -235.5245 -0.18143646 -0.019365376 -0.11323223 -0.41171178 -235.5245 0 1689400 -235.5245 -235.5245 0.11706864 0.075652428 0.017561631 0.25799186 -235.5245 0 1689500 -235.5245 -235.5245 0.070269879 0.15907821 -0.025357854 0.077089282 -235.5245 0 1689600 -235.5245 -235.5245 0.034228977 0.0447404 0.055995257 0.0019512747 -235.5245 0 1689700 -235.5245 -235.5245 0.00015421651 0.00059881444 -0.00011695426 -1.9210641e-05 -235.5245 0 1689800 -235.5245 -235.5245 4.2826507e-05 -0.0001631161 0.00022484851 6.6747113e-05 -235.5245 0 1689900 -235.5245 -235.5245 1.2293531e-05 1.3296759e-05 8.7356388e-06 1.4848194e-05 -235.5245 0 1690000 -235.5245 -235.5245 1.9037008e-09 6.6895368e-09 2.8053815e-09 -3.783816e-09 -235.5245 0 1690021 -235.5245 -235.5245 4.1805084e-08 5.7948553e-08 5.0937099e-08 1.6529601e-08 -235.5245 0 Loop time of 22.0465 on 1 procs for 1043 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 = -235.521613247 -235.524496998 -235.524496998 Force two-norm initial, final = 0.801211 1.73422e-10 Force max component initial, final = 0.711163 1.26262e-10 Final line search alpha, max atom move = 1 1.26262e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.163 | 19.163 | 19.163 | 0.0 | 86.92 Neigh | 1.2718 | 1.2718 | 1.2718 | 0.0 | 5.77 Comm | 0.52407 | 0.52407 | 0.52407 | 0.0 | 2.38 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.018996 | 0.018996 | 0.018996 | 0.0 | 0.09 Other | | 1.068 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 174 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690021 -235.60395 -235.60395 -81.704433 145.83196 -58.471089 -332.47417 -235.60395 0 1690100 -235.60686 -235.60686 6.7596625 0.89517286 5.3189006 14.064914 -235.60686 0 1690200 -235.607 -235.607 -1.9520263 -2.5301565 -1.1197557 -2.2061668 -235.607 0 1690300 -235.607 -235.607 -0.065847511 -0.25133816 0.39214454 -0.33834892 -235.607 0 1690400 -235.607 -235.607 0.53934938 0.15798047 0.22456924 1.2354984 -235.607 0 1690500 -235.607 -235.607 0.011947056 0.11308732 0.18613595 -0.2633821 -235.607 0 1690600 -235.607 -235.607 -0.049526634 -0.053972121 -0.036722969 -0.057884813 -235.607 0 1690700 -235.607 -235.607 0.022729395 0.059932163 0.031441224 -0.023185202 -235.607 0 1690759 -235.607 -235.607 0.009332374 0.003361528 0.021029917 0.0036056774 -235.607 0 Loop time of 15.8507 on 1 procs for 738 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 = -235.603951146 -235.607001663 -235.607001663 Force two-norm initial, final = 0.819258 4.85809e-05 Force max component initial, final = 0.72458 4.58269e-05 Final line search alpha, max atom move = 1 4.58269e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.708 | 13.708 | 13.708 | 0.0 | 86.48 Neigh | 1.0041 | 1.0041 | 1.0041 | 0.0 | 6.33 Comm | 0.36649 | 0.36649 | 0.36649 | 0.0 | 2.31 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.01 Other | | 0.77 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 140 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 : 1690759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690759 -235.68243 -235.68243 -76.598825 141.16173 -59.807312 -311.15089 -235.68243 0 1690800 -235.68499 -235.68499 6.9244684 -12.799494 24.353978 9.2189209 -235.68499 0 1690900 -235.68516 -235.68516 0.72051711 0.78348212 0.65897286 0.71909636 -235.68516 0 1691000 -235.68517 -235.68517 -0.20514172 0.46172099 -0.20132838 -0.87581777 -235.68517 0 1691100 -235.68517 -235.68517 0.69187746 0.83205218 0.203864 1.0397162 -235.68517 0 1691200 -235.68517 -235.68517 0.0026647585 0.0012680472 -0.0015204464 0.0082466748 -235.68517 0 1691300 -235.68517 -235.68517 -0.00097545745 -0.0015446475 0.0016685047 -0.0030502295 -235.68517 0 1691400 -235.68517 -235.68517 -9.0484474e-06 -1.6565847e-05 -2.2463133e-05 1.1883638e-05 -235.68517 0 1691500 -235.68517 -235.68517 -3.062156e-06 -2.0662874e-06 -4.0731895e-06 -3.046991e-06 -235.68517 0 1691574 -235.68517 -235.68517 -7.4482992e-10 -1.9588748e-09 -7.9167209e-10 5.1605715e-10 -235.68517 0 Loop time of 16.8672 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 = -235.682428931 -235.685168446 -235.685168446 Force two-norm initial, final = 0.772721 1.31384e-11 Force max component initial, final = 0.677949 4.26602e-12 Final line search alpha, max atom move = 1 4.26602e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 88.43 Neigh | 0.6161 | 0.6161 | 0.6161 | 0.0 | 3.65 Comm | 0.32692 | 0.32692 | 0.32692 | 0.0 | 1.94 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0021675 | 0.0021675 | 0.0021675 | 0.0 | 0.01 Other | | 1.007 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691574 -235.74925 -235.74925 -64.455648 125.3075 -57.024445 -261.65 -235.74925 0 1691600 -235.75102 -235.75102 11.25631 -3.335875 38.981847 -1.8770426 -235.75102 0 1691700 -235.75122 -235.75122 -0.48667894 0.65419198 -1.3236978 -0.79053099 -235.75122 0 1691800 -235.75123 -235.75123 -0.8809207 -1.0443987 0.04626434 -1.6446278 -235.75123 0 1691900 -235.75123 -235.75123 0.34500138 0.28335747 0.44252827 0.3091184 -235.75123 0 1692000 -235.75123 -235.75123 -0.06616804 -0.0107331 -0.076786711 -0.11098431 -235.75123 0 1692100 -235.75123 -235.75123 -0.0017672238 -0.0013525566 -0.014722131 0.010773017 -235.75123 0 1692200 -235.75123 -235.75123 0.0057791998 0.007238166 0.0051345348 0.0049648986 -235.75123 0 1692232 -235.75123 -235.75123 -0.0054897588 -0.005477784 -0.003703775 -0.0072877176 -235.75123 0 Loop time of 13.9046 on 1 procs for 658 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 = -235.749249772 -235.75122935 -235.75122935 Force two-norm initial, final = 0.658389 2.24602e-05 Force max component initial, final = 0.569972 1.58773e-05 Final line search alpha, max atom move = 1 1.58773e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 86.61 Neigh | 0.72483 | 0.72483 | 0.72483 | 0.0 | 5.21 Comm | 0.29098 | 0.29098 | 0.29098 | 0.0 | 2.09 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.01 Other | | 0.844 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692232 -235.79618 -235.79618 -44.904612 97.386961 -50.2764 -181.8244 -235.79618 0 1692300 -235.79713 -235.79713 -4.6480106 -6.6700213 -0.70814773 -6.5658629 -235.79713 0 1692400 -235.79716 -235.79716 -1.5448544 -1.4467968 -0.46364306 -2.7241235 -235.79716 0 1692500 -235.79716 -235.79716 -0.29863649 -1.5811976 0.20528575 0.48000234 -235.79716 0 1692600 -235.79717 -235.79717 -0.0052916069 0.7812904 1.258064 -2.0552293 -235.79717 0 1692700 -235.79717 -235.79717 0.16113143 0.23595069 -0.36848061 0.61592421 -235.79717 0 1692800 -235.79717 -235.79717 0.099046628 0.10496007 0.071732905 0.12044691 -235.79717 0 1692900 -235.79717 -235.79717 -0.063154988 -0.085531619 -0.16529562 0.061362275 -235.79717 0 1693000 -235.79717 -235.79717 -0.015871544 -0.049227711 -0.011518071 0.013131151 -235.79717 0 1693100 -235.79717 -235.79717 -0.0012755755 0.0012120154 0.0010515106 -0.0060902525 -235.79717 0 1693200 -235.79717 -235.79717 0.0085029315 0.0051747376 0.016175325 0.0041587321 -235.79717 0 1693300 -235.79717 -235.79717 -1.2674875e-05 0.0036315414 -0.0031550085 -0.00051455748 -235.79717 0 1693400 -235.79717 -235.79717 -1.5818067e-07 -9.9830603e-08 -7.5000031e-08 -2.9971137e-07 -235.79717 0 1693466 -235.79717 -235.79717 2.9408633e-09 3.1393206e-09 3.1169986e-09 2.5662708e-09 -235.79717 0 Loop time of 25.5232 on 1 procs for 1234 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 = -235.796177555 -235.797166432 -235.797166432 Force two-norm initial, final = 0.472357 1.57216e-11 Force max component initial, final = 0.396013 6.83522e-12 Final line search alpha, max atom move = 1 6.83522e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.928 | 22.928 | 22.928 | 0.0 | 89.83 Neigh | 0.84046 | 0.84046 | 0.84046 | 0.0 | 3.29 Comm | 0.55316 | 0.55316 | 0.55316 | 0.0 | 2.17 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.00 Modify | 0.052427 | 0.052427 | 0.052427 | 0.0 | 0.21 Other | | 1.148 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1693466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693466 -235.81608 -235.81608 -18.869353 59.262087 -39.105773 -76.764374 -235.81608 0 1693500 -235.81628 -235.81628 -3.5080148 -0.1908107 -2.149071 -8.1841628 -235.81628 0 1693600 -235.81629 -235.81629 0.42846369 -0.66993793 0.30695738 1.6483716 -235.81629 0 1693700 -235.81629 -235.81629 0.26571172 -0.37705443 0.010622323 1.1635673 -235.81629 0 1693800 -235.81629 -235.81629 -0.01214429 -0.021842986 -0.13023116 0.11564128 -235.81629 0 1693900 -235.81629 -235.81629 -0.020660868 -0.02711286 -0.021409926 -0.013459817 -235.81629 0 1694000 -235.81629 -235.81629 -0.045099363 -0.020334735 -0.038130412 -0.076832942 -235.81629 0 1694100 -235.81629 -235.81629 0.0055879526 -4.8629128e-06 0.003150151 0.01361857 -235.81629 0 1694200 -235.81629 -235.81629 -0.013926391 -0.014977767 0.0084236263 -0.035225032 -235.81629 0 1694300 -235.81629 -235.81629 0.00058603748 0.0028086518 -0.00029086642 -0.00075967292 -235.81629 0 1694400 -235.81629 -235.81629 3.8087687e-07 7.0816622e-06 1.8152411e-06 -7.7542727e-06 -235.81629 0 1694500 -235.81629 -235.81629 -1.0039047e-09 7.9629359e-09 6.785221e-09 -1.7759871e-08 -235.81629 0 1694599 -235.81629 -235.81629 -6.816881e-10 -5.0184309e-09 1.2946208e-09 1.6787459e-09 -235.81629 0 Loop time of 22.8669 on 1 procs for 1133 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 = -235.816084438 -235.816293705 -235.816293705 Force two-norm initial, final = 0.231916 3.19266e-11 Force max component initial, final = 0.167173 1.0927e-11 Final line search alpha, max atom move = 1 1.0927e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.774 | 20.774 | 20.774 | 0.0 | 90.85 Neigh | 0.26744 | 0.26744 | 0.26744 | 0.0 | 1.17 Comm | 0.56579 | 0.56579 | 0.56579 | 0.0 | 2.47 Output | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.01 Modify | 0.019283 | 0.019283 | 0.019283 | 0.0 | 0.08 Other | | 1.239 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1694599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694599 -235.80488 -235.80488 11.667314 15.041139 -25.092039 45.052842 -235.80488 0 1694600 -235.80488 -235.80488 -9.3968206 -4.4982496 -12.684977 -11.007235 -235.80488 0 1694700 -235.80496 -235.80496 -0.27642121 -0.3984594 -0.47401933 0.043215104 -235.80496 0 1694800 -235.80497 -235.80497 0.060978935 -0.13136708 -0.083294201 0.39759808 -235.80497 0 1694900 -235.80497 -235.80497 -0.0076634133 0.089240889 0.1936758 -0.30590693 -235.80497 0 1695000 -235.80497 -235.80497 -0.12493737 -0.091624956 -0.18038979 -0.10279738 -235.80497 0 1695100 -235.80497 -235.80497 0.0041418952 -0.0073851112 -0.019348479 0.039159276 -235.80497 0 1695200 -235.80497 -235.80497 0.00079993974 0.00030583496 -0.00094671087 0.0030406951 -235.80497 0 1695300 -235.80497 -235.80497 0.00011403147 -0.00043081218 -0.00094616238 0.001719069 -235.80497 0 1695400 -235.80497 -235.80497 1.2083079e-08 1.102027e-08 1.1618086e-08 1.3610881e-08 -235.80497 0 1695423 -235.80497 -235.80497 1.0619e-08 -4.4427073e-09 8.4927005e-09 2.7807008e-08 -235.80497 0 Loop time of 16.7294 on 1 procs for 824 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 = -235.804875288 -235.804966287 -235.804966287 Force two-norm initial, final = 0.120801 7.58273e-11 Force max component initial, final = 0.0981085 6.05522e-11 Final line search alpha, max atom move = 1 6.05522e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.226 | 15.226 | 15.226 | 0.0 | 91.01 Neigh | 0.26312 | 0.26312 | 0.26312 | 0.0 | 1.57 Comm | 0.28089 | 0.28089 | 0.28089 | 0.0 | 1.68 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 0.01 Other | | 0.9565 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695423 -235.76296 -235.76296 42.003745 -32.510847 -9.3475983 167.86968 -235.76296 0 1695500 -235.76374 -235.76374 1.481942 4.9298709 -1.6550614 1.1710165 -235.76374 0 1695600 -235.76375 -235.76375 -0.23950723 0.66097214 -1.2162835 -0.16321032 -235.76375 0 1695700 -235.76375 -235.76375 -0.029468036 -0.18608349 -1.1940506 1.29173 -235.76375 0 1695800 -235.76375 -235.76375 -0.15121434 -0.037987528 -0.097712458 -0.31794304 -235.76375 0 1695900 -235.76375 -235.76375 -0.041667169 -0.052394751 0.025940928 -0.098547686 -235.76375 0 1696000 -235.76375 -235.76375 0.0049181694 -0.018461129 0.055851272 -0.022635636 -235.76375 0 1696100 -235.76375 -235.76375 -0.00028100958 -0.0030104185 0.0094544561 -0.0072870663 -235.76375 0 1696200 -235.76375 -235.76375 0.0002877443 -0.0091781902 0.0078396802 0.0022017428 -235.76375 0 1696261 -235.76375 -235.76375 -0.00036839256 -0.00089839837 -5.6925378e-05 -0.00014985395 -235.76375 0 Loop time of 17.5344 on 1 procs for 838 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 = -235.762955041 -235.763753938 -235.763753938 Force two-norm initial, final = 0.383658 1.99106e-06 Force max component initial, final = 0.365569 1.95682e-06 Final line search alpha, max atom move = 1 1.95682e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.605 | 15.605 | 15.605 | 0.0 | 89.00 Neigh | 0.66078 | 0.66078 | 0.66078 | 0.0 | 3.77 Comm | 0.26391 | 0.26391 | 0.26391 | 0.0 | 1.51 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.13 Other | | 0.9816 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 94 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 : 1696261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696261 -235.69519 -235.69519 68.08274 -75.993013 4.5875473 275.65368 -235.69519 0 1696300 -235.69709 -235.69709 21.429657 26.833399 31.199284 6.2562884 -235.69709 0 1696400 -235.69724 -235.69724 -4.0848046 -1.527802 -2.1788633 -8.5477487 -235.69724 0 1696500 -235.69724 -235.69724 -0.35760243 0.35393103 -0.87705904 -0.54967928 -235.69724 0 1696600 -235.69724 -235.69724 -0.16553255 -0.08437524 -0.19781516 -0.21440725 -235.69724 0 1696700 -235.69724 -235.69724 -0.033506897 0.058365709 -0.049675814 -0.10921059 -235.69724 0 1696800 -235.69724 -235.69724 0.0091501519 0.10011114 -0.045495729 -0.027164954 -235.69724 0 1696900 -235.69724 -235.69724 0.015393546 0.045726774 0.0013626388 -0.00090877423 -235.69724 0 1697000 -235.69724 -235.69724 0.00010929665 0.0001729756 0.00011669598 3.8218371e-05 -235.69724 0 1697100 -235.69724 -235.69724 1.4587134e-06 -2.527378e-06 -8.5892491e-07 7.7624431e-06 -235.69724 0 1697171 -235.69724 -235.69724 -5.7285139e-08 -7.1304818e-09 -3.9828946e-08 -1.2489599e-07 -235.69724 0 Loop time of 19.0383 on 1 procs for 910 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 = -235.695187677 -235.697241525 -235.697241525 Force two-norm initial, final = 0.639624 3.37481e-10 Force max component initial, final = 0.600353 2.71981e-10 Final line search alpha, max atom move = 1 2.71981e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.996 | 16.996 | 16.996 | 0.0 | 89.27 Neigh | 0.66811 | 0.66811 | 0.66811 | 0.0 | 3.51 Comm | 0.29363 | 0.29363 | 0.29363 | 0.0 | 1.54 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.034885 | 0.034885 | 0.034885 | 0.0 | 0.18 Other | | 1.045 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1697171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697171 -235.60935 -235.60935 88.62812 -109.22196 16.853536 358.25278 -235.60935 0 1697200 -235.61234 -235.61234 6.1414486 5.908318 7.0242804 5.4917474 -235.61234 0 1697300 -235.61269 -235.61269 1.9555959 7.3592255 3.5511741 -5.0436119 -235.61269 0 1697400 -235.61269 -235.61269 0.22025267 0.3007811 0.40878708 -0.048810173 -235.61269 0 1697500 -235.61269 -235.61269 -0.027757653 -0.33601449 0.026439708 0.22630183 -235.61269 0 1697600 -235.61269 -235.61269 -0.046698607 -0.013710927 -0.097654516 -0.028730378 -235.61269 0 1697700 -235.61269 -235.61269 -0.013845518 -0.01445755 -0.015556743 -0.011522261 -235.61269 0 1697800 -235.61269 -235.61269 -0.045259479 -0.11228444 -0.028803583 0.0053095848 -235.61269 0 1697900 -235.61269 -235.61269 0.00085443854 0.0029893599 0.0018226174 -0.0022486617 -235.61269 0 1698000 -235.61269 -235.61269 0.0016889214 0.0013528239 0.0010484924 0.0026654481 -235.61269 0 1698100 -235.61269 -235.61269 1.7866738e-05 9.7030072e-06 2.339294e-05 2.0504266e-05 -235.61269 0 1698200 -235.61269 -235.61269 1.1932003e-07 1.2970358e-07 1.2886984e-07 9.9386681e-08 -235.61269 0 1698300 -235.61269 -235.61269 -7.295675e-08 1.5029453e-08 -1.4398489e-07 -8.9914812e-08 -235.61269 0 1698400 -235.61269 -235.61269 3.2244875e-09 6.4325398e-09 6.4719896e-09 -3.2310669e-09 -235.61269 0 1698426 -235.61269 -235.61269 2.1187944e-09 -5.8451532e-10 5.7784883e-09 1.1624102e-09 -235.61269 0 Loop time of 25.6648 on 1 procs for 1255 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 = -235.609350719 -235.612691666 -235.612691666 Force two-norm initial, final = 0.837794 1.33179e-11 Force max component initial, final = 0.780385 1.25892e-11 Final line search alpha, max atom move = 1 1.25892e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.86 | 22.86 | 22.86 | 0.0 | 89.07 Neigh | 0.70442 | 0.70442 | 0.70442 | 0.0 | 2.74 Comm | 0.53771 | 0.53771 | 0.53771 | 0.0 | 2.10 Output | 0.017009 | 0.017009 | 0.017009 | 0.0 | 0.07 Modify | 0.01951 | 0.01951 | 0.01951 | 0.0 | 0.08 Other | | 1.526 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1698426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698426 -235.51403 -235.51403 100.10123 -132.05674 24.785026 407.57539 -235.51403 0 1698500 -235.51815 -235.51815 -1.0055493 14.866991 -7.3452269 -10.538412 -235.51815 0 1698600 -235.51822 -235.51822 -0.27668014 -0.1326155 0.23842539 -0.93585031 -235.51822 0 1698700 -235.51823 -235.51823 -1.100413 -1.4033757 -1.941384 0.043520684 -235.51823 0 1698800 -235.51823 -235.51823 -0.27520098 -0.63649523 0.54622836 -0.73533606 -235.51823 0 1698900 -235.51823 -235.51823 -0.18257738 -0.26386961 -0.14734126 -0.13652128 -235.51823 0 1699000 -235.51823 -235.51823 0.057083869 0.052021039 0.070886302 0.048344265 -235.51823 0 1699100 -235.51823 -235.51823 0.025935898 0.04133061 0.039260771 -0.002783688 -235.51823 0 1699200 -235.51823 -235.51823 0.00055014926 0.00017386246 0.00080234313 0.00067424219 -235.51823 0 1699300 -235.51823 -235.51823 6.5589625e-06 4.5246503e-05 8.232811e-05 -0.00010789773 -235.51823 0 1699400 -235.51823 -235.51823 -1.6479125e-08 -1.4887227e-08 -1.9876442e-08 -1.4673707e-08 -235.51823 0 1699421 -235.51823 -235.51823 -4.9223095e-09 -2.5987446e-08 9.6059045e-09 1.6146132e-09 -235.51823 0 Loop time of 20.5847 on 1 procs for 995 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 = -235.514029813 -235.51822669 -235.51822669 Force two-norm initial, final = 0.95847 1.79271e-10 Force max component initial, final = 0.88803 5.66507e-11 Final line search alpha, max atom move = 1 5.66507e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.432 | 18.432 | 18.432 | 0.0 | 89.54 Neigh | 0.56723 | 0.56723 | 0.56723 | 0.0 | 2.76 Comm | 0.43507 | 0.43507 | 0.43507 | 0.0 | 2.11 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.0027854 | 0.0027854 | 0.0027854 | 0.0 | 0.01 Other | | 1.147 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1699421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699421 -235.41699 -235.41699 103.84075 -141.75407 29.22378 424.05254 -235.41699 0 1699500 -235.42127 -235.42127 0.5514746 2.4906449 4.7392146 -5.5754358 -235.42127 0 1699600 -235.42141 -235.42141 -1.178311 -0.67313671 -4.7287963 1.867 -235.42141 0 1699700 -235.42143 -235.42143 -0.01662064 -0.030707466 -0.032142466 0.012988013 -235.42143 0 1699800 -235.42143 -235.42143 0.10676625 0.75284257 0.22146957 -0.6540134 -235.42143 0 1699900 -235.42143 -235.42143 -0.00071856737 0.00034364896 -0.0029565048 0.00045715375 -235.42143 0 1700000 -235.42143 -235.42143 -4.8944113e-05 -5.6000315e-05 -3.8407018e-05 -5.2425006e-05 -235.42143 0 1700100 -235.42143 -235.42143 -3.722688e-06 -8.1469103e-06 -6.7709812e-06 3.7498276e-06 -235.42143 0 1700127 -235.42143 -235.42143 1.6539054e-06 1.6104221e-06 1.6466591e-06 1.704635e-06 -235.42143 0 Loop time of 15.3972 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416991829 -235.42142787 -235.42142787 Force two-norm initial, final = 1.0004 6.45016e-09 Force max component initial, final = 0.924179 3.71458e-09 Final line search alpha, max atom move = 1 3.71458e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.811 | 12.811 | 12.811 | 0.0 | 83.21 Neigh | 1.3412 | 1.3412 | 1.3412 | 0.0 | 8.71 Comm | 0.42352 | 0.42352 | 0.42352 | 0.0 | 2.75 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.01 Other | | 0.8189 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700127 -235.32444 -235.32444 101.06219 -140.36119 30.464499 413.08324 -235.32444 0 1700200 -235.32849 -235.32849 0.68242635 -2.8209618 2.9892737 1.8789671 -235.32849 0 1700300 -235.32855 -235.32855 -0.24681038 -0.40971617 -0.86152979 0.53081482 -235.32855 0 1700400 -235.32855 -235.32855 -0.31229681 -0.14289249 -0.63091001 -0.16308792 -235.32855 0 1700500 -235.32855 -235.32855 -0.0019687116 -0.060989254 0.0358971 0.019186018 -235.32855 0 1700600 -235.32855 -235.32855 -0.0077316314 -0.18600317 -0.0085077223 0.171316 -235.32855 0 1700700 -235.32855 -235.32855 -0.0051564515 0.020934628 0.025511085 -0.061915067 -235.32855 0 1700800 -235.32855 -235.32855 -0.0013520504 -0.0091506304 -0.0083974897 0.013491969 -235.32855 0 1700900 -235.32855 -235.32855 9.0745911e-05 7.9952047e-05 9.6381169e-05 9.5904516e-05 -235.32855 0 1701000 -235.32855 -235.32855 -1.2110885e-08 -4.8747272e-09 -1.7256516e-08 -1.4201412e-08 -235.32855 0 1701100 -235.32855 -235.32855 4.3636615e-11 2.4472243e-10 5.5751833e-10 -6.7133092e-10 -235.32855 0 1701109 -235.32855 -235.32855 2.2355798e-10 1.7777047e-10 -3.7515587e-10 8.6805934e-10 -235.32855 0 Loop time of 20.2232 on 1 procs for 982 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 = -235.3244382 -235.32855233 -235.32855233 Force two-norm initial, final = 0.976124 2.73327e-12 Force max component initial, final = 0.900531 1.89218e-12 Final line search alpha, max atom move = 1 1.89218e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.79 | 17.79 | 17.79 | 0.0 | 87.97 Neigh | 0.85277 | 0.85277 | 0.85277 | 0.0 | 4.22 Comm | 0.38368 | 0.38368 | 0.38368 | 0.0 | 1.90 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.0026357 | 0.0026357 | 0.0026357 | 0.0 | 0.01 Other | | 1.194 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701109 -235.24092 -235.24092 92.024321 -130.22221 28.168215 378.12696 -235.24092 0 1701200 -235.24428 -235.24428 6.0504133 11.688602 -4.0184687 10.481107 -235.24428 0 1701300 -235.24431 -235.24431 0.46599127 2.1581215 1.0930806 -1.8532283 -235.24431 0 1701400 -235.24432 -235.24432 -1.0385176 0.88315209 -1.5588953 -2.4398096 -235.24432 0 1701500 -235.24432 -235.24432 -0.21530878 -0.3028151 -0.11598554 -0.22712569 -235.24432 0 1701600 -235.24432 -235.24432 -0.058181012 0.0043931653 -0.043475701 -0.1354605 -235.24432 0 1701700 -235.24432 -235.24432 -0.010560562 -0.031810566 0.0098935764 -0.0097646951 -235.24432 0 1701800 -235.24432 -235.24432 -0.013256274 -0.026657944 -0.034118824 0.021007945 -235.24432 0 1701900 -235.24432 -235.24432 8.6921665e-06 9.1687534e-06 1.216741e-05 4.7403365e-06 -235.24432 0 1702000 -235.24432 -235.24432 -3.158732e-08 -1.8754546e-07 -1.9567007e-07 2.8845357e-07 -235.24432 0 1702094 -235.24432 -235.24432 1.2187216e-09 4.2637989e-09 1.7041144e-09 -2.3117485e-09 -235.24432 0 Loop time of 20.672 on 1 procs for 985 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 = -235.240921848 -235.244323782 -235.244323782 Force two-norm initial, final = 0.89468 1.34257e-11 Force max component initial, final = 0.824563 9.30203e-12 Final line search alpha, max atom move = 1 9.30203e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 87.49 Neigh | 1.0547 | 1.0547 | 1.0547 | 0.0 | 5.10 Comm | 0.52383 | 0.52383 | 0.52383 | 0.0 | 2.53 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0027838 | 0.0027838 | 0.0027838 | 0.0 | 0.01 Other | | 1.004 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 140 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 : 1702094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702094 -235.16959 -235.16959 78.70217 -114.37105 25.07576 325.4018 -235.16959 0 1702100 -235.17127 -235.17127 29.983713 51.512015 8.3909275 30.048197 -235.17127 0 1702200 -235.17209 -235.17209 -3.8254115 -1.5910372 -3.6214193 -6.263778 -235.17209 0 1702300 -235.17209 -235.17209 0.65280533 0.98606222 0.92013402 0.052219739 -235.17209 0 1702400 -235.17209 -235.17209 -0.26031755 -0.21232647 -0.28114137 -0.2874848 -235.17209 0 1702500 -235.1721 -235.1721 -0.040350132 0.07385114 -0.11771959 -0.077181945 -235.1721 0 1702600 -235.1721 -235.1721 -0.12773654 -0.048597904 -0.21853445 -0.11607728 -235.1721 0 1702700 -235.1721 -235.1721 -0.01735639 -0.0082162468 -0.031790059 -0.012062864 -235.1721 0 1702800 -235.1721 -235.1721 0.0085253951 -1.6699226e-05 0.028355017 -0.0027621324 -235.1721 0 1702900 -235.1721 -235.1721 0.0049693424 0.0054501928 0.0084568677 0.0010009667 -235.1721 0 1703000 -235.1721 -235.1721 0.0055459174 0.0057382057 0.0014311627 0.0094683837 -235.1721 0 1703100 -235.1721 -235.1721 -0.003377664 -0.00098466702 -0.0029404313 -0.0062078936 -235.1721 0 1703200 -235.1721 -235.1721 -0.00042611726 -0.00039147405 -0.00046583669 -0.00042104102 -235.1721 0 1703300 -235.1721 -235.1721 -0.00033114302 -0.00049265879 -0.00016911825 -0.00033165203 -235.1721 0 1703322 -235.1721 -235.1721 -0.00015808785 -0.0001393512 -0.000169175 -0.00016573734 -235.1721 0 Loop time of 25.1239 on 1 procs for 1228 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 = -235.169587138 -235.172095032 -235.172095032 Force two-norm initial, final = 0.771718 1.20617e-06 Force max component initial, final = 0.709779 3.6907e-07 Final line search alpha, max atom move = 1 3.6907e-07 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.321 | 22.321 | 22.321 | 0.0 | 88.84 Neigh | 0.72062 | 0.72062 | 0.72062 | 0.0 | 2.87 Comm | 0.63027 | 0.63027 | 0.63027 | 0.0 | 2.51 Output | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.00 Modify | 0.0051475 | 0.0051475 | 0.0051475 | 0.0 | 0.02 Other | | 1.446 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1703322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703322 -235.11253 -235.11253 63.537045 -92.37866 20.539231 262.45057 -235.11253 0 1703400 -235.11412 -235.11412 1.3462474 5.1428426 -7.405159 6.3010587 -235.11412 0 1703500 -235.11415 -235.11415 0.23231792 0.077032098 0.30731642 0.31260525 -235.11415 0 1703600 -235.11415 -235.11415 0.21537538 0.020395743 0.043988258 0.58174215 -235.11415 0 1703700 -235.11415 -235.11415 0.037073882 -0.22065494 0.019409645 0.31246694 -235.11415 0 1703800 -235.11415 -235.11415 0.02769177 0.015349684 0.01257001 0.055155617 -235.11415 0 1703900 -235.11415 -235.11415 -0.00377178 -0.002486792 -9.2414794e-05 -0.0087361332 -235.11415 0 1704000 -235.11415 -235.11415 0.0017053318 -0.02068369 0.0039568607 0.021842825 -235.11415 0 1704100 -235.11415 -235.11415 0.00016112583 1.3178408e-05 0.00099054551 -0.00052034643 -235.11415 0 1704200 -235.11415 -235.11415 9.6482666e-09 2.5724077e-08 7.5993335e-08 -7.2772613e-08 -235.11415 0 1704269 -235.11415 -235.11415 6.1348098e-08 9.2358697e-08 5.6733213e-08 3.4952383e-08 -235.11415 0 Loop time of 19.3112 on 1 procs for 947 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 = -235.112530011 -235.114154316 -235.114154316 Force two-norm initial, final = 0.622532 2.52412e-10 Force max component initial, final = 0.572602 2.01565e-10 Final line search alpha, max atom move = 1 2.01565e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.221 | 17.221 | 17.221 | 0.0 | 89.17 Neigh | 0.45313 | 0.45313 | 0.45313 | 0.0 | 2.35 Comm | 0.50133 | 0.50133 | 0.50133 | 0.0 | 2.60 Output | 0.017955 | 0.017955 | 0.017955 | 0.0 | 0.09 Modify | 0.0025597 | 0.0025597 | 0.0025597 | 0.0 | 0.01 Other | | 1.116 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1704269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704269 -235.07107 -235.07107 45.83413 -68.668204 14.821461 191.34913 -235.07107 0 1704300 -235.07188 -235.07188 1.5779775 2.494497 0.60945777 1.6299777 -235.07188 0 1704400 -235.07194 -235.07194 -0.15845036 0.34638686 -0.53207767 -0.28966025 -235.07194 0 1704500 -235.07194 -235.07194 -0.12804276 -0.085993379 -0.24215634 -0.055978557 -235.07194 0 1704600 -235.07194 -235.07194 0.067809096 0.053051559 0.18402124 -0.033645514 -235.07194 0 1704700 -235.07194 -235.07194 0.00038171581 0.0008286802 0.00044329983 -0.00012683261 -235.07194 0 1704800 -235.07194 -235.07194 -8.9626122e-05 -7.2008687e-05 -0.00011216151 -8.4708168e-05 -235.07194 0 1704900 -235.07194 -235.07194 4.7863375e-08 2.0413863e-08 4.2104077e-09 1.1896585e-07 -235.07194 0 1705000 -235.07194 -235.07194 4.7246249e-10 4.3700406e-10 -2.4875974e-10 1.2291431e-09 -235.07194 0 1705100 -235.07194 -235.07194 2.2436737e-09 4.3675131e-09 -8.5792124e-10 3.2214293e-09 -235.07194 0 1705138 -235.07194 -235.07194 -2.0305788e-09 7.7339293e-10 -7.0229358e-09 1.5780635e-10 -235.07194 0 Loop time of 17.745 on 1 procs for 869 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 = -235.071068745 -235.071937343 -235.071937343 Force two-norm initial, final = 0.454828 1.54876e-11 Force max component initial, final = 0.417558 1.53268e-11 Final line search alpha, max atom move = 1 1.53268e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.886 | 15.886 | 15.886 | 0.0 | 89.52 Neigh | 0.52596 | 0.52596 | 0.52596 | 0.0 | 2.96 Comm | 0.31717 | 0.31717 | 0.31717 | 0.0 | 1.79 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.018867 | 0.018867 | 0.018867 | 0.0 | 0.11 Other | | 0.9969 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705138 -235.046 -235.046 27.939522 -41.356301 9.0889126 116.08596 -235.046 0 1705200 -235.04632 -235.04632 3.1466146 1.8662069 2.144981 5.4286558 -235.04632 0 1705300 -235.04633 -235.04633 -0.27564215 -0.37999776 -0.30744551 -0.13948317 -235.04633 0 1705400 -235.04633 -235.04633 -0.12710223 -0.49686111 -0.061631677 0.17718609 -235.04633 0 1705500 -235.04633 -235.04633 -0.0655473 -0.070479967 -0.12952216 0.0033602255 -235.04633 0 1705600 -235.04633 -235.04633 -0.011254243 -0.016495428 -0.0037581037 -0.013509197 -235.04633 0 1705700 -235.04633 -235.04633 0.012057497 0.0011924609 0.010568458 0.024411572 -235.04633 0 1705800 -235.04633 -235.04633 -0.008558098 -0.011741288 -0.01272091 -0.0012120958 -235.04633 0 1705900 -235.04633 -235.04633 -5.5553939e-06 -0.0001109214 -0.00011895302 0.00021320824 -235.04633 0 1706000 -235.04633 -235.04633 -5.8338839e-09 1.8799423e-08 -8.5907324e-08 4.9606249e-08 -235.04633 0 1706038 -235.04633 -235.04633 -3.3656573e-09 -4.0101994e-09 -2.4370136e-09 -3.6497589e-09 -235.04633 0 Loop time of 18.308 on 1 procs for 900 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 = -235.045999553 -235.046326168 -235.046326168 Force two-norm initial, final = 0.275846 2.02432e-11 Force max component initial, final = 0.253356 8.75339e-12 Final line search alpha, max atom move = 1 8.75339e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.764 | 16.764 | 16.764 | 0.0 | 91.56 Neigh | 0.30521 | 0.30521 | 0.30521 | 0.0 | 1.67 Comm | 0.39645 | 0.39645 | 0.39645 | 0.0 | 2.17 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0027297 | 0.0027297 | 0.0027297 | 0.0 | 0.01 Other | | 0.8395 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1706038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706038 -235.03773 -235.03773 9.3266256 -14.09905 2.6767124 39.402214 -235.03773 0 1706100 -235.03778 -235.03778 -0.21299713 -0.061411189 -0.20500772 -0.37257247 -235.03778 0 1706200 -235.03778 -235.03778 -0.013858551 0.025077328 0.19911566 -0.26576865 -235.03778 0 1706300 -235.03778 -235.03778 -5.1472419e-05 -0.61693382 0.046956337 0.56982307 -235.03778 0 1706400 -235.03778 -235.03778 0.0054273092 0.0072184056 0.014521359 -0.0054578367 -235.03778 0 1706500 -235.03778 -235.03778 -0.00019861403 -0.00037322156 7.1664934e-06 -0.00022978701 -235.03778 0 1706600 -235.03778 -235.03778 6.4407251e-07 -4.1898373e-07 1.3218622e-06 1.0293391e-06 -235.03778 0 1706700 -235.03778 -235.03778 -3.4585361e-08 -1.1161244e-07 2.7224954e-08 -1.9368598e-08 -235.03778 0 1706800 -235.03778 -235.03778 2.8098354e-09 1.4966714e-08 -2.372718e-08 1.7189973e-08 -235.03778 0 1706837 -235.03778 -235.03778 -2.2588802e-09 -2.2375716e-09 -2.2911361e-09 -2.2479329e-09 -235.03778 0 Loop time of 15.9046 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 = -235.037729457 -235.037776457 -235.037776457 Force two-norm initial, final = 0.0940825 9.88125e-12 Force max component initial, final = 0.0860025 5.00093e-12 Final line search alpha, max atom move = 1 5.00093e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.593 | 14.593 | 14.593 | 0.0 | 91.75 Neigh | 0.097474 | 0.097474 | 0.097474 | 0.0 | 0.61 Comm | 0.3466 | 0.3466 | 0.3466 | 0.0 | 2.18 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.002291 | 0.002291 | 0.002291 | 0.0 | 0.01 Other | | 0.8652 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706837 -235.0464 -235.0464 -10.097343 13.589654 -3.712036 -40.169648 -235.0464 0 1706900 -235.04645 -235.04645 -0.7730851 -1.4058324 -1.4667711 0.55334826 -235.04645 0 1707000 -235.04645 -235.04645 -0.39286412 -0.17633935 -0.38123448 -0.62101852 -235.04645 0 1707100 -235.04645 -235.04645 -0.34706677 -0.31331931 -0.6546905 -0.073190489 -235.04645 0 1707200 -235.04645 -235.04645 -0.20325516 -0.17775273 -0.21064137 -0.22137137 -235.04645 0 1707300 -235.04645 -235.04645 -0.14405696 -0.07146909 -0.27677166 -0.083930121 -235.04645 0 1707400 -235.04645 -235.04645 0.1675613 -0.016697031 0.12965008 0.38973085 -235.04645 0 1707500 -235.04645 -235.04645 0.037435768 -0.034710136 0.046825347 0.10019209 -235.04645 0 1707600 -235.04645 -235.04645 -0.0014166734 0.031928662 -0.028836692 -0.00734199 -235.04645 0 1707700 -235.04645 -235.04645 0.0065261534 -0.00047186076 -0.0031451764 0.023195497 -235.04645 0 1707774 -235.04645 -235.04645 9.9251203e-05 -4.0367984e-06 -0.00035620955 0.00065799996 -235.04645 0 Loop time of 18.7182 on 1 procs for 937 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 = -235.046399769 -235.046447822 -235.046447822 Force two-norm initial, final = 0.0954276 2.12498e-06 Force max component initial, final = 0.0876801 1.43626e-06 Final line search alpha, max atom move = 1 1.43626e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.16 | 17.16 | 17.16 | 0.0 | 91.68 Neigh | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.74 Comm | 0.34303 | 0.34303 | 0.34303 | 0.0 | 1.83 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.002866 | 0.002866 | 0.002866 | 0.0 | 0.02 Other | | 1.073 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707774 -235.07185 -235.07185 -27.89196 40.043968 -9.1846371 -114.53521 -235.07185 0 1707800 -235.07215 -235.07215 -1.0263035 0.16815187 -0.83957279 -2.4074896 -235.07215 0 1707900 -235.07218 -235.07218 -0.10844262 -0.21906841 -0.10139264 -0.0048668292 -235.07218 0 1708000 -235.07218 -235.07218 -0.10459182 -0.1280623 0.077581604 -0.26329477 -235.07218 0 1708100 -235.07218 -235.07218 -0.078137876 -0.47132205 -0.037339721 0.27424814 -235.07218 0 1708200 -235.07218 -235.07218 -0.064119306 -0.13168475 -0.022271077 -0.038402093 -235.07218 0 1708300 -235.07218 -235.07218 -0.0019530602 0.0039260907 0.0032238812 -0.013009152 -235.07218 0 1708400 -235.07218 -235.07218 0.00028896403 0.0041380282 -0.0068390598 0.0035679236 -235.07218 0 1708500 -235.07218 -235.07218 -0.00014072537 -0.00016443271 -0.00010628072 -0.00015146268 -235.07218 0 1708600 -235.07218 -235.07218 -1.7493566e-08 -1.9941231e-08 -1.4267437e-08 -1.8272031e-08 -235.07218 0 1708700 -235.07218 -235.07218 2.6110525e-09 9.4687791e-09 -3.3286392e-09 1.6930177e-09 -235.07218 0 1708759 -235.07218 -235.07218 -1.028162e-09 -3.9229732e-10 1.7172694e-10 -2.8639155e-09 -235.07218 0 Loop time of 19.8463 on 1 procs for 985 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 = -235.071852756 -235.072177749 -235.072177749 Force two-norm initial, final = 0.271588 1.05144e-11 Force max component initial, final = 0.249993 6.25113e-12 Final line search alpha, max atom move = 1 6.25113e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 91.03 Neigh | 0.27527 | 0.27527 | 0.27527 | 0.0 | 1.39 Comm | 0.42888 | 0.42888 | 0.42888 | 0.0 | 2.16 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0029263 | 0.0029263 | 0.0029263 | 0.0 | 0.01 Other | | 1.073 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1708759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708759 -235.11365 -235.11365 -44.802494 65.972615 -14.18074 -186.19936 -235.11365 0 1708800 -235.11445 -235.11445 1.5323898 -17.514193 8.9433759 13.167986 -235.11445 0 1708900 -235.1145 -235.1145 0.81084796 1.1734415 1.2657449 -0.0066425262 -235.1145 0 1709000 -235.1145 -235.1145 -1.8481322 -2.3294432 -1.4665466 -1.7484069 -235.1145 0 1709100 -235.1145 -235.1145 0.051323035 0.1199687 0.18419647 -0.15019607 -235.1145 0 1709200 -235.1145 -235.1145 -0.018928543 -0.016346693 0.028855929 -0.069294865 -235.1145 0 1709300 -235.1145 -235.1145 -0.063503057 0.025831074 -0.059094708 -0.15724554 -235.1145 0 1709400 -235.1145 -235.1145 0.011508639 0.017568956 0.019968083 -0.0030111232 -235.1145 0 1709471 -235.1145 -235.1145 2.1336368e-06 -0.010726941 -0.0085156177 0.01924896 -235.1145 0 Loop time of 14.6389 on 1 procs for 712 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 = -235.113650676 -235.114502623 -235.114502623 Force two-norm initial, final = 0.441817 6.01239e-05 Force max component initial, final = 0.406377 4.2012e-05 Final line search alpha, max atom move = 1 4.2012e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.998 | 12.998 | 12.998 | 0.0 | 88.79 Neigh | 0.37565 | 0.37565 | 0.37565 | 0.0 | 2.57 Comm | 0.41005 | 0.41005 | 0.41005 | 0.0 | 2.80 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 0.01 Other | | 0.8532 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709471 -235.171 -235.171 -60.825123 87.442459 -19.111419 -250.80641 -235.171 0 1709500 -235.17243 -235.17243 -1.8027765 9.4578767 2.4224106 -17.288617 -235.17243 0 1709600 -235.17257 -235.17257 -0.71205755 -0.92766892 -1.0779321 -0.13057162 -235.17257 0 1709700 -235.17257 -235.17257 0.35333048 1.564689 0.35901524 -0.8637128 -235.17257 0 1709800 -235.17257 -235.17257 0.16060923 -0.28958661 0.21503524 0.55637906 -235.17257 0 1709900 -235.17257 -235.17257 -0.00034675957 -0.002829077 0.00052420478 0.0012645935 -235.17257 0 1709946 -235.17257 -235.17257 -0.00084533287 -0.0089059146 0.00047933955 0.0058905764 -235.17257 0 Loop time of 10.063 on 1 procs for 475 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 = -235.170999652 -235.172572703 -235.172572703 Force two-norm initial, final = 0.594179 2.34905e-05 Force max component initial, final = 0.547301 1.94282e-05 Final line search alpha, max atom move = 1 1.94282e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5904 | 8.5904 | 8.5904 | 0.0 | 85.37 Neigh | 0.66698 | 0.66698 | 0.66698 | 0.0 | 6.63 Comm | 0.21376 | 0.21376 | 0.21376 | 0.0 | 2.12 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.01 Other | | 0.5901 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1709946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709946 -235.24251 -235.24251 -74.569082 107.25726 -23.454764 -307.50974 -235.24251 0 1710000 -235.2448 -235.2448 2.5302762 -4.987887 7.6247339 4.9539818 -235.2448 0 1710100 -235.24491 -235.24491 -0.028881814 0.057929231 2.1001927 -2.2447673 -235.24491 0 1710200 -235.24492 -235.24492 0.24397423 0.91520925 0.51406158 -0.69734814 -235.24492 0 1710300 -235.24492 -235.24492 -0.10741576 -0.12422565 -0.10112077 -0.096900852 -235.24492 0 1710400 -235.24492 -235.24492 0.20657429 -0.10527395 0.26524736 0.45974945 -235.24492 0 1710500 -235.24492 -235.24492 0.20516327 0.24949072 0.11795521 0.24804388 -235.24492 0 1710600 -235.24492 -235.24492 -0.0081836021 -0.056013208 -0.036985815 0.068448217 -235.24492 0 1710700 -235.24492 -235.24492 -0.035398012 -0.018228339 -0.035609037 -0.052356661 -235.24492 0 1710800 -235.24492 -235.24492 -4.0046647e-05 -0.0014072451 0.00039129102 0.00089581413 -235.24492 0 1710900 -235.24492 -235.24492 -0.00048384005 0.00032684938 -0.00078117155 -0.00099719797 -235.24492 0 1711000 -235.24492 -235.24492 -1.7676458e-06 -2.5307879e-06 -3.4885667e-06 7.1641724e-07 -235.24492 0 1711100 -235.24492 -235.24492 -6.1383143e-08 -6.4502738e-08 -1.0222715e-07 -1.7419541e-08 -235.24492 0 1711155 -235.24492 -235.24492 -2.0870397e-09 -7.6286953e-10 -3.5500037e-09 -1.948246e-09 -235.24492 0 Loop time of 24.7204 on 1 procs for 1209 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 = -235.24251031 -235.244917391 -235.244917391 Force two-norm initial, final = 0.72857 1.17611e-11 Force max component initial, final = 0.670906 7.74394e-12 Final line search alpha, max atom move = 1 7.74394e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.218 | 22.218 | 22.218 | 0.0 | 89.88 Neigh | 0.58338 | 0.58338 | 0.58338 | 0.0 | 2.36 Comm | 0.56518 | 0.56518 | 0.56518 | 0.0 | 2.29 Output | 0.016879 | 0.016879 | 0.016879 | 0.0 | 0.07 Modify | 0.020122 | 0.020122 | 0.020122 | 0.0 | 0.08 Other | | 1.317 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1711155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711155 -235.326 -235.326 -85.857694 121.38209 -26.192271 -352.7629 -235.326 0 1711200 -235.3291 -235.3291 5.0843638 30.457516 -30.049249 14.844824 -235.3291 0 1711300 -235.32923 -235.32923 -0.88319822 -1.640936 -1.9057331 0.89707445 -235.32923 0 1711400 -235.32923 -235.32923 0.051555128 0.15737961 0.20881992 -0.21153415 -235.32923 0 1711500 -235.32924 -235.32924 -0.37387419 -0.12774695 -0.38013444 -0.61374119 -235.32924 0 1711600 -235.32924 -235.32924 -0.069917529 -0.11982714 -0.037984179 -0.051941272 -235.32924 0 1711700 -235.32924 -235.32924 0.055419282 0.13369464 0.02575265 0.0068105606 -235.32924 0 1711800 -235.32924 -235.32924 -0.045325952 -0.097275336 0.013385293 -0.052087813 -235.32924 0 1711900 -235.32924 -235.32924 -4.481856e-05 0.0046591988 -0.002906335 -0.0018873194 -235.32924 0 1712000 -235.32924 -235.32924 -0.0015016214 -0.0015578639 -0.0012113432 -0.001735657 -235.32924 0 1712100 -235.32924 -235.32924 1.7989199e-06 -9.0997629e-05 4.1719047e-05 5.4675342e-05 -235.32924 0 1712112 -235.32924 -235.32924 -1.6552997e-05 -2.1434859e-05 -6.1564415e-06 -2.2067691e-05 -235.32924 0 Loop time of 19.6551 on 1 procs for 957 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 = -235.326001284 -235.329235607 -235.329235607 Force two-norm initial, final = 0.834568 8.45371e-08 Force max component initial, final = 0.769455 4.81391e-08 Final line search alpha, max atom move = 1 4.81391e-08 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.672 | 17.672 | 17.672 | 0.0 | 89.91 Neigh | 0.51276 | 0.51276 | 0.51276 | 0.0 | 2.61 Comm | 0.34509 | 0.34509 | 0.34509 | 0.0 | 1.76 Output | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.09 Modify | 0.03543 | 0.03543 | 0.03543 | 0.0 | 0.18 Other | | 1.073 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1712112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712112 -235.41829 -235.41829 -93.226843 130.30691 -27.392404 -382.59504 -235.41829 0 1712200 -235.42211 -235.42211 -9.3463521 -34.240838 16.466446 -10.264665 -235.42211 0 1712300 -235.42217 -235.42217 0.20617902 0.28028316 0.76884827 -0.43059435 -235.42217 0 1712400 -235.42217 -235.42217 0.1607463 0.23149171 0.19402502 0.056722155 -235.42217 0 1712500 -235.42217 -235.42217 -0.028375573 -0.078668686 -0.029078366 0.022620333 -235.42217 0 1712600 -235.42217 -235.42217 0.000379482 0.00043539509 0.00010332674 0.00059972419 -235.42217 0 1712700 -235.42217 -235.42217 -7.5152466e-05 0.00044196332 -5.0257731e-07 -0.00066691814 -235.42217 0 1712793 -235.42217 -235.42217 4.3244627e-06 -7.0392307e-07 9.0854017e-07 1.2768771e-05 -235.42217 0 Loop time of 14.2909 on 1 procs for 681 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 = -235.418286441 -235.422170962 -235.422170962 Force two-norm initial, final = 0.904149 2.94994e-08 Force max component initial, final = 0.834302 2.78473e-08 Final line search alpha, max atom move = 1 2.78473e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.542 | 12.542 | 12.542 | 0.0 | 87.76 Neigh | 0.78617 | 0.78617 | 0.78617 | 0.0 | 5.50 Comm | 0.25303 | 0.25303 | 0.25303 | 0.0 | 1.77 Output | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.01 Modify | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.16 Other | | 0.6856 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1712793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712793 -235.51478 -235.51478 -96.308191 130.71845 -26.268198 -393.37483 -235.51478 0 1712800 -235.51757 -235.51757 28.078003 29.184926 19.068999 35.980084 -235.51757 0 1712900 -235.51893 -235.51893 3.8690366 3.2178469 7.2191173 1.1701457 -235.51893 0 1713000 -235.51896 -235.51896 -0.63139025 -2.2664641 0.49297249 -0.12067912 -235.51896 0 1713100 -235.51897 -235.51897 -0.67006928 0.1445104 -2.8649796 0.7102613 -235.51897 0 1713200 -235.51897 -235.51897 -0.18668012 -0.22521694 -0.174536 -0.16028742 -235.51897 0 1713300 -235.51897 -235.51897 -0.051628648 -0.095462675 -0.035432691 -0.023990577 -235.51897 0 1713400 -235.51897 -235.51897 -0.025056128 -0.019458607 -0.036869896 -0.018839881 -235.51897 0 1713500 -235.51897 -235.51897 0.00026452104 0.00072391749 0.00035757032 -0.0002879247 -235.51897 0 1713600 -235.51897 -235.51897 -3.640464e-07 -4.7983489e-07 -4.177207e-07 -1.945836e-07 -235.51897 0 1713700 -235.51897 -235.51897 1.0171885e-08 -3.4878628e-08 3.674446e-08 2.8649823e-08 -235.51897 0 1713747 -235.51897 -235.51897 2.0418785e-09 1.6132781e-09 4.6540423e-09 -1.4168502e-10 -235.51897 0 Loop time of 19.8194 on 1 procs for 954 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 = -235.514784967 -235.518971432 -235.518971432 Force two-norm initial, final = 0.927177 1.2773e-11 Force max component initial, final = 0.857563 1.0144e-11 Final line search alpha, max atom move = 1 1.0144e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.347 | 17.347 | 17.347 | 0.0 | 87.52 Neigh | 0.91321 | 0.91321 | 0.91321 | 0.0 | 4.61 Comm | 0.41583 | 0.41583 | 0.41583 | 0.0 | 2.10 Output | 0.016827 | 0.016827 | 0.016827 | 0.0 | 0.08 Modify | 0.002774 | 0.002774 | 0.002774 | 0.0 | 0.01 Other | | 1.124 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 127 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 : 1713747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713747 -235.60942 -235.60942 -92.412952 122.33572 -22.232122 -377.34246 -235.60942 0 1713800 -235.61317 -235.61317 -4.707378 -26.738883 8.3177911 4.2989579 -235.61317 0 1713900 -235.61337 -235.61337 -1.4284996 0.89101553 -0.63004047 -4.5464739 -235.61337 0 1714000 -235.61337 -235.61337 -0.4511267 -1.1473663 0.3295617 -0.53557555 -235.61337 0 1714100 -235.61338 -235.61338 -0.022715824 -0.25773998 0.20103476 -0.011442248 -235.61338 0 1714200 -235.61338 -235.61338 -0.0050446015 -0.0040198306 -0.0083362725 -0.0027777014 -235.61338 0 1714300 -235.61338 -235.61338 -0.00011734066 0.00027687644 -0.00051881268 -0.00011008574 -235.61338 0 1714400 -235.61338 -235.61338 -9.2452346e-07 -2.037192e-06 -2.3828456e-07 -4.9809379e-07 -235.61338 0 1714500 -235.61338 -235.61338 -8.7805949e-08 -3.2420073e-07 2.4701568e-07 -1.862328e-07 -235.61338 0 1714538 -235.61338 -235.61338 -2.116563e-08 -2.7850952e-08 -8.0989841e-09 -2.7546955e-08 -235.61338 0 Loop time of 16.5503 on 1 procs for 791 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 = -235.609423317 -235.613376161 -235.613376161 Force two-norm initial, final = 0.887275 9.01401e-11 Force max component initial, final = 0.822376 6.06671e-11 Final line search alpha, max atom move = 1 6.06671e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.476 | 14.476 | 14.476 | 0.0 | 87.47 Neigh | 0.86901 | 0.86901 | 0.86901 | 0.0 | 5.25 Comm | 0.48802 | 0.48802 | 0.48802 | 0.0 | 2.95 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.01 Other | | 0.7142 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 120 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 : 1714538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714538 -235.69463 -235.69463 -82.497409 101.86777 -15.169578 -334.19041 -235.69463 0 1714600 -235.6977 -235.6977 -25.160032 -31.43092 -39.339154 -4.7100222 -235.6977 0 1714700 -235.69778 -235.69778 -6.8059294 -11.379296 -3.1800663 -5.8584263 -235.69778 0 1714800 -235.69779 -235.69779 -0.18563118 -0.079726725 -0.46095015 -0.016216676 -235.69779 0 1714900 -235.69779 -235.69779 0.10664154 0.052105797 0.076812278 0.19100655 -235.69779 0 1715000 -235.6978 -235.6978 0.094695557 0.16549313 0.046553276 0.072040265 -235.6978 0 1715100 -235.6978 -235.6978 -2.7205454e-05 -7.0918891e-05 5.0837799e-05 -6.1535272e-05 -235.6978 0 1715200 -235.6978 -235.6978 -1.3506526e-05 -7.370654e-05 3.1362749e-06 3.0050687e-05 -235.6978 0 1715300 -235.6978 -235.6978 6.5951587e-09 -1.0088353e-08 -3.0798656e-08 6.0672485e-08 -235.6978 0 1715345 -235.6978 -235.6978 -4.6514343e-10 1.4622116e-09 6.625439e-10 -3.5201858e-09 -235.6978 0 Loop time of 17.0115 on 1 procs for 807 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 = -235.694633978 -235.697795189 -235.697795189 Force two-norm initial, final = 0.781395 1.4891e-11 Force max component initial, final = 0.728137 7.6709e-12 Final line search alpha, max atom move = 1 7.6709e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.828 | 14.828 | 14.828 | 0.0 | 87.16 Neigh | 1.0967 | 1.0967 | 1.0967 | 0.0 | 6.45 Comm | 0.32694 | 0.32694 | 0.32694 | 0.0 | 1.92 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.018619 | 0.018619 | 0.018619 | 0.0 | 0.11 Other | | 0.7409 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 139 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 : 1715345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715345 -235.76214 -235.76214 -64.595917 71.594081 -4.3384401 -261.04339 -235.76214 0 1715400 -235.76395 -235.76395 4.7659504 29.591723 -2.1352502 -13.158621 -235.76395 0 1715500 -235.76408 -235.76408 -0.83327115 9.1009262 -0.7417616 -10.858978 -235.76408 0 1715600 -235.7641 -235.7641 0.34166449 0.51852146 0.8364949 -0.3300229 -235.7641 0 1715700 -235.7641 -235.7641 -0.012514788 -0.051090007 -0.12443587 0.13798152 -235.7641 0 1715800 -235.7641 -235.7641 -0.044625446 -0.07737558 -0.033589635 -0.022911123 -235.7641 0 1715900 -235.7641 -235.7641 -0.034388798 -0.045044075 -0.024680305 -0.033442015 -235.7641 0 1716000 -235.7641 -235.7641 0.017339273 -0.0061303762 0.088691797 -0.030543602 -235.7641 0 1716100 -235.7641 -235.7641 0.035297101 0.062715267 0.025549426 0.017626611 -235.7641 0 1716200 -235.7641 -235.7641 8.172326e-05 0.00020101625 0.00027258124 -0.00022842771 -235.7641 0 1716300 -235.7641 -235.7641 -5.310987e-05 -0.00010724325 9.9599416e-05 -0.00015168578 -235.7641 0 1716400 -235.7641 -235.7641 1.443062e-07 -3.0351489e-07 7.6875641e-06 -6.9511306e-06 -235.7641 0 1716500 -235.7641 -235.7641 5.4273506e-09 4.4638839e-09 -2.407819e-09 1.4225987e-08 -235.7641 0 1716600 -235.7641 -235.7641 9.7300379e-10 -1.3395531e-09 7.0646962e-09 -2.8061317e-09 -235.7641 0 1716645 -235.7641 -235.7641 8.0495714e-11 9.7581558e-10 -1.5835242e-10 -5.7597602e-10 -235.7641 0 Loop time of 26.9136 on 1 procs for 1300 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 = -235.762139595 -235.76410145 -235.76410145 Force two-norm initial, final = 0.605412 2.97223e-12 Force max component initial, final = 0.568632 2.12489e-12 Final line search alpha, max atom move = 1 2.12489e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.817 | 23.817 | 23.817 | 0.0 | 88.50 Neigh | 1.0728 | 1.0728 | 1.0728 | 0.0 | 3.99 Comm | 0.73719 | 0.73719 | 0.73719 | 0.0 | 2.74 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.00 Modify | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.01 Other | | 1.282 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 165 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 : 1716645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716645 -235.80428 -235.80428 -40.274124 31.039892 9.2553035 -161.11757 -235.80428 0 1716700 -235.80502 -235.80502 -5.9604974 0.75724377 -9.923843 -8.714893 -235.80502 0 1716800 -235.80505 -235.80505 1.0195225 0.64829206 0.62809692 1.7821786 -235.80505 0 1716900 -235.80505 -235.80505 -0.24052362 -0.0095948419 -0.40459402 -0.307382 -235.80505 0 1717000 -235.80505 -235.80505 0.088432576 0.067653651 0.18393845 0.013705626 -235.80505 0 1717100 -235.80505 -235.80505 -0.0093219454 0.065975799 -0.033802782 -0.060138853 -235.80505 0 1717200 -235.80505 -235.80505 -0.046352878 -0.082220074 -0.061687575 0.0048490157 -235.80505 0 1717300 -235.80505 -235.80505 0.010153706 0.0021435885 0.009474691 0.018842839 -235.80505 0 1717400 -235.80505 -235.80505 0.0014265855 0.0014275168 0.0014056669 0.0014465727 -235.80505 0 1717500 -235.80505 -235.80505 5.7081168e-07 -4.5250564e-07 -7.7056557e-07 2.9355063e-06 -235.80505 0 1717600 -235.80505 -235.80505 1.6511257e-08 2.2446468e-09 2.4826088e-08 2.2463037e-08 -235.80505 0 1717699 -235.80505 -235.80505 -1.1590254e-09 -1.4835959e-10 -6.0315868e-10 -2.725558e-09 -235.80505 0 Loop time of 21.3668 on 1 procs for 1054 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 = -235.804281215 -235.805049716 -235.805049716 Force two-norm initial, final = 0.368194 8.21327e-12 Force max component initial, final = 0.350902 5.93652e-12 Final line search alpha, max atom move = 1 5.93652e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.166 | 19.166 | 19.166 | 0.0 | 89.70 Neigh | 0.52225 | 0.52225 | 0.52225 | 0.0 | 2.44 Comm | 0.41502 | 0.41502 | 0.41502 | 0.0 | 1.94 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.09 Other | | 1.244 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1717699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717699 -235.816 -235.816 -11.412071 -15.469972 24.675475 -43.441716 -235.816 0 1717700 -235.81601 -235.81601 8.6271359 3.7628063 12.871063 9.2475382 -235.81601 0 1717800 -235.81608 -235.81608 1.0971477 1.585917 -0.42738923 2.1329153 -235.81608 0 1717900 -235.81609 -235.81609 0.2562363 -2.3257945 0.32427124 2.7702322 -235.81609 0 1718000 -235.81609 -235.81609 -0.13970969 0.26229104 -0.14757245 -0.53384767 -235.81609 0 1718100 -235.81609 -235.81609 0.057819205 0.032069534 0.16882068 -0.027432603 -235.81609 0 1718200 -235.81609 -235.81609 -0.056526591 -0.014618478 -0.033802548 -0.12115875 -235.81609 0 1718300 -235.81609 -235.81609 0.040586815 -0.10048543 0.083371603 0.13887427 -235.81609 0 1718400 -235.81609 -235.81609 0.003547746 0.047504988 0.034620824 -0.071482574 -235.81609 0 1718500 -235.81609 -235.81609 0.035398852 0.047225002 0.016491326 0.042480228 -235.81609 0 1718600 -235.81609 -235.81609 -0.0023959206 -0.0014886614 -0.0029103091 -0.0027887912 -235.81609 0 1718700 -235.81609 -235.81609 7.5248071e-06 -1.2908807e-05 0.00012652879 -9.1045565e-05 -235.81609 0 1718800 -235.81609 -235.81609 -1.2002137e-06 -1.1485981e-06 -1.0625012e-06 -1.3895417e-06 -235.81609 0 1718881 -235.81609 -235.81609 1.2853644e-08 4.5583416e-09 1.3557593e-08 2.0444998e-08 -235.81609 0 Loop time of 23.4873 on 1 procs for 1182 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 = -235.816002716 -235.816091115 -235.816091115 Force two-norm initial, final = 0.117613 7.90119e-11 Force max component initial, final = 0.0946028 4.45238e-11 Final line search alpha, max atom move = 1 4.45238e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.721 | 21.721 | 21.721 | 0.0 | 92.48 Neigh | 0.17444 | 0.17444 | 0.17444 | 0.0 | 0.74 Comm | 0.32262 | 0.32262 | 0.32262 | 0.0 | 1.37 Output | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.00 Modify | 0.003355 | 0.003355 | 0.003355 | 0.0 | 0.01 Other | | 1.266 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1718881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718881 -235.79649 -235.79649 19.634597 -60.937086 40.201485 79.639392 -235.79649 0 1718900 -235.79667 -235.79667 5.1798409 7.0264532 2.3292581 6.1838114 -235.79667 0 1719000 -235.7967 -235.7967 0.6637875 1.3655377 1.6442087 -1.0183839 -235.7967 0 1719100 -235.7967 -235.7967 0.25739533 0.062399852 -0.54110295 1.2508891 -235.7967 0 1719200 -235.7967 -235.7967 0.30785918 0.14232058 0.17032746 0.61092949 -235.7967 0 1719300 -235.7967 -235.7967 0.0078067592 -0.0073994174 -0.022320443 0.053140138 -235.7967 0 1719400 -235.7967 -235.7967 0.011433048 0.01420417 0.051322818 -0.031227844 -235.7967 0 1719500 -235.7967 -235.7967 0.01673384 -0.030153453 0.034034672 0.046320302 -235.7967 0 1719600 -235.7967 -235.7967 0.02653111 0.050568892 0.0096806081 0.01934383 -235.7967 0 1719700 -235.7967 -235.7967 -8.2379731e-05 -8.6157763e-05 -8.3940174e-05 -7.7041255e-05 -235.7967 0 1719800 -235.7967 -235.7967 1.5689964e-06 8.2971247e-07 6.279068e-07 3.24937e-06 -235.7967 0 1719900 -235.7967 -235.7967 9.3500438e-08 9.4941908e-08 1.1368757e-07 7.1871841e-08 -235.7967 0 1719976 -235.7967 -235.7967 1.5351043e-08 2.0580256e-08 1.5017092e-08 1.0455782e-08 -235.7967 0 Loop time of 21.904 on 1 procs for 1095 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 = -235.796485355 -235.796703085 -235.796703085 Force two-norm initial, final = 0.2396 6.17476e-11 Force max component initial, final = 0.173425 4.48239e-11 Final line search alpha, max atom move = 1 4.48239e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.059 | 20.059 | 20.059 | 0.0 | 91.58 Neigh | 0.24206 | 0.24206 | 0.24206 | 0.0 | 1.11 Comm | 0.47028 | 0.47028 | 0.47028 | 0.0 | 2.15 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 0.01 Other | | 1.129 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719976 -235.74953 -235.74953 47.0119 -101.48725 52.52689 189.99606 -235.74953 0 1720000 -235.75044 -235.75044 3.2102544 4.5834269 5.4144487 -0.36711253 -235.75044 0 1720100 -235.75056 -235.75056 -0.21933561 -0.46664151 -0.47216344 0.28079811 -235.75056 0 1720200 -235.75056 -235.75056 -0.19118227 0.18995997 -0.40623373 -0.35727307 -235.75056 0 1720300 -235.75056 -235.75056 -0.15439137 0.23937926 -0.61535458 -0.087198779 -235.75056 0 1720400 -235.75056 -235.75056 -0.022752603 0.018996812 -0.026705704 -0.060548916 -235.75056 0 1720500 -235.75056 -235.75056 -9.2396175e-05 -0.00032473468 0.0023202919 -0.0022727457 -235.75056 0 1720600 -235.75056 -235.75056 -0.0010978651 0.00018115806 -0.0033949281 -7.9825075e-05 -235.75056 0 1720700 -235.75056 -235.75056 1.0034582e-07 -1.6205654e-05 -1.805943e-05 3.4566121e-05 -235.75056 0 1720790 -235.75056 -235.75056 6.6494291e-09 5.3233313e-09 3.1495783e-08 -1.6870827e-08 -235.75056 0 Loop time of 16.4265 on 1 procs for 814 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 = -235.749530673 -235.750560086 -235.750560086 Force two-norm initial, final = 0.493303 8.03574e-11 Force max component initial, final = 0.413762 6.859e-11 Final line search alpha, max atom move = 1 6.859e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.734 | 14.734 | 14.734 | 0.0 | 89.70 Neigh | 0.39002 | 0.39002 | 0.39002 | 0.0 | 2.37 Comm | 0.35954 | 0.35954 | 0.35954 | 0.0 | 2.19 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.01 Other | | 0.9402 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720790 -235.68231 -235.68231 68.371429 -132.59268 61.09978 276.60719 -235.68231 0 1720800 -235.68392 -235.68392 -29.203944 33.135169 -55.968422 -64.778579 -235.68392 0 1720900 -235.68436 -235.68436 2.8035484 -8.3580401 2.027798 14.740888 -235.68436 0 1721000 -235.68439 -235.68439 -0.26351053 -0.72822563 1.5109716 -1.5732776 -235.68439 0 1721100 -235.68439 -235.68439 -0.12719953 -0.73013398 0.013175478 0.33535992 -235.68439 0 1721200 -235.68439 -235.68439 -0.30983105 -0.68205061 -0.32192735 0.074484798 -235.68439 0 1721300 -235.68439 -235.68439 -0.0082837918 0.013608766 -0.016375623 -0.022084519 -235.68439 0 1721400 -235.68439 -235.68439 -0.00073765774 0.0023555652 -0.0050226265 0.00045408812 -235.68439 0 1721500 -235.68439 -235.68439 -5.710341e-06 -4.2946449e-06 -3.7078117e-06 -9.1285665e-06 -235.68439 0 1721600 -235.68439 -235.68439 -3.2705713e-08 5.7076323e-08 1.9017253e-09 -1.5709519e-07 -235.68439 0 1721700 -235.68439 -235.68439 -1.4023269e-10 1.0009443e-10 -4.1818109e-10 -1.0261141e-10 -235.68439 0 1721718 -235.68439 -235.68439 1.0543281e-09 1.9526076e-09 1.5548503e-10 1.0548917e-09 -235.68439 0 Loop time of 19.1357 on 1 procs for 928 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 = -235.682314336 -235.684386847 -235.684386847 Force two-norm initial, final = 0.696513 5.13322e-12 Force max component initial, final = 0.602451 4.25461e-12 Final line search alpha, max atom move = 1 4.25461e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.813 | 16.813 | 16.813 | 0.0 | 87.86 Neigh | 0.78791 | 0.78791 | 0.78791 | 0.0 | 4.12 Comm | 0.56948 | 0.56948 | 0.56948 | 0.0 | 2.98 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 0.9625 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1721718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721718 -235.6033 -235.6033 81.586921 -150.86042 64.408442 331.21274 -235.6033 0 1721800 -235.60611 -235.60611 -14.241624 -11.160671 -24.270507 -7.2936948 -235.60611 0 1721900 -235.60618 -235.60618 0.30194311 0.61567168 0.024638766 0.26551888 -235.60618 0 1722000 -235.60618 -235.60618 -0.70759453 -1.0913293 -1.1761984 0.14474405 -235.60618 0 1722100 -235.60618 -235.60618 -0.20590849 -0.12080838 -0.3516985 -0.1452186 -235.60618 0 1722200 -235.60618 -235.60618 -0.22829916 -0.19390912 -0.12849348 -0.36249487 -235.60618 0 1722300 -235.60618 -235.60618 -0.010068191 0.005927736 -0.072545076 0.036412766 -235.60618 0 1722400 -235.60618 -235.60618 -0.013641019 -0.039492574 0.009207828 -0.01063831 -235.60618 0 1722500 -235.60618 -235.60618 -0.00017945534 -0.0022706044 0.0027858589 -0.0010536205 -235.60618 0 1722600 -235.60618 -235.60618 -5.431923e-07 -5.7639815e-06 -5.6693125e-06 9.8037172e-06 -235.60618 0 1722700 -235.60618 -235.60618 5.3272852e-09 -6.4401522e-08 2.2148682e-08 5.8234696e-08 -235.60618 0 1722800 -235.60618 -235.60618 4.7916509e-09 8.8068607e-09 -1.7806209e-09 7.348713e-09 -235.60618 0 1722900 -235.60618 -235.60618 -6.6483215e-10 -3.1163753e-09 8.2933466e-10 2.925442e-10 -235.60618 0 1722928 -235.60618 -235.60618 -2.2721312e-10 2.6730539e-11 -3.357766e-10 -3.725933e-10 -235.60618 0 Loop time of 24.7692 on 1 procs for 1210 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 = -235.603297571 -235.606177956 -235.606177956 Force two-norm initial, final = 0.823423 1.81978e-12 Force max component initial, final = 0.721509 8.11547e-13 Final line search alpha, max atom move = 1 8.11547e-13 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.298 | 22.298 | 22.298 | 0.0 | 90.02 Neigh | 0.79962 | 0.79962 | 0.79962 | 0.0 | 3.23 Comm | 0.5332 | 0.5332 | 0.5332 | 0.0 | 2.15 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.0035372 | 0.0035372 | 0.0035372 | 0.0 | 0.01 Other | | 1.134 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722928 -235.66103 -235.66103 -55.950738 -1.4170798 58.02545 -224.46058 -235.66103 0 1723000 -235.66239 -235.66239 -0.20760499 -2.8150736 -1.326273 3.5185316 -235.66239 0 1723100 -235.66241 -235.66241 -0.41188934 0.68609154 -1.2351317 -0.68662786 -235.66241 0 1723200 -235.66242 -235.66242 -0.15218293 -0.24306744 -0.13592949 -0.077551877 -235.66242 0 1723300 -235.66242 -235.66242 1.1660504 0.81134205 0.29532812 2.3914812 -235.66242 0 1723400 -235.66242 -235.66242 -0.0100187 0.021048729 0.00057700076 -0.05168183 -235.66242 0 1723500 -235.66242 -235.66242 -0.050935646 -0.074336368 -0.048008157 -0.030462412 -235.66242 0 1723560 -235.66242 -235.66242 -0.00045586638 -0.019865912 -0.014473813 0.032972126 -235.66242 0 Loop time of 12.9997 on 1 procs for 632 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 = -235.661030064 -235.662416103 -235.662416103 Force two-norm initial, final = 0.518351 0.000122253 Force max component initial, final = 0.489067 7.18479e-05 Final line search alpha, max atom move = 1 7.18479e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.499 | 11.499 | 11.499 | 0.0 | 88.45 Neigh | 0.46076 | 0.46076 | 0.46076 | 0.0 | 3.54 Comm | 0.32143 | 0.32143 | 0.32143 | 0.0 | 2.47 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.14 Other | | 0.7005 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1723560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723560 -235.58318 -235.58318 79.683922 -162.32737 77.196306 324.18283 -235.58318 0 1723600 -235.58581 -235.58581 -10.490596 23.443505 -31.569891 -23.345401 -235.58581 0 1723700 -235.58593 -235.58593 1.6749496 2.105503 0.21385721 2.7054886 -235.58593 0 1723800 -235.58593 -235.58593 0.11573532 0.052211142 -0.63289873 0.92789353 -235.58593 0 1723900 -235.58594 -235.58594 0.52258855 0.41061138 0.14860595 1.0085483 -235.58594 0 1724000 -235.58594 -235.58594 0.31629337 -0.019647715 0.19493073 0.77359709 -235.58594 0 1724100 -235.58594 -235.58594 0.073247994 0.11888987 0.070112452 0.030741657 -235.58594 0 1724194 -235.58594 -235.58594 0.0028878422 0.0050725076 0.0049983513 -0.0014073322 -235.58594 0 Loop time of 13.2139 on 1 procs for 634 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 = -235.583181876 -235.585935619 -235.585935619 Force two-norm initial, final = 0.82492 1.75016e-05 Force max component initial, final = 0.706237 1.10559e-05 Final line search alpha, max atom move = 1 1.10559e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.701 | 11.701 | 11.701 | 0.0 | 88.55 Neigh | 0.63832 | 0.63832 | 0.63832 | 0.0 | 4.83 Comm | 0.28397 | 0.28397 | 0.28397 | 0.0 | 2.15 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.030267 | 0.030267 | 0.030267 | 0.0 | 0.23 Other | | 0.56 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1724194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724194 -235.50723 -235.50723 80.257859 -156.01946 71.38024 325.4128 -235.50723 0 1724200 -235.50904 -235.50904 14.378286 54.553875 -22.555137 11.136119 -235.50904 0 1724300 -235.50991 -235.50991 -0.39043613 -0.36467312 1.4345257 -2.241161 -235.50991 0 1724400 -235.50993 -235.50993 0.55900075 2.234423 -0.66415929 0.10673856 -235.50993 0 1724500 -235.50994 -235.50994 1.2097083 1.3364189 1.4757575 0.81694838 -235.50994 0 1724600 -235.50994 -235.50994 0.14487769 0.018360728 0.39096555 0.025306793 -235.50994 0 1724700 -235.50994 -235.50994 0.048158517 0.099705264 -0.094210065 0.13898035 -235.50994 0 1724800 -235.50994 -235.50994 -0.060022356 0.062368255 -0.087486624 -0.1549487 -235.50994 0 1724900 -235.50994 -235.50994 0.00028877092 0.0046216505 0.0059830603 -0.0097383981 -235.50994 0 1725000 -235.50994 -235.50994 0.0021258885 -0.0001695677 -0.00030265786 0.006849891 -235.50994 0 1725100 -235.50994 -235.50994 1.4404279e-05 -0.0010287613 0.0063365907 -0.0052646166 -235.50994 0 1725173 -235.50994 -235.50994 0.0077922207 0.0071882868 0.0059327003 0.010255675 -235.50994 0 Loop time of 20.2672 on 1 procs for 979 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 = -235.507230019 -235.509938046 -235.509938046 Force two-norm initial, final = 0.81898 3.1158e-05 Force max component initial, final = 0.709068 2.23444e-05 Final line search alpha, max atom move = 1 2.23444e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 89.09 Neigh | 0.76543 | 0.76543 | 0.76543 | 0.0 | 3.78 Comm | 0.38182 | 0.38182 | 0.38182 | 0.0 | 1.88 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0028119 | 0.0028119 | 0.0028119 | 0.0 | 0.01 Other | | 1.061 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1725173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725173 -235.43766 -235.43766 74.335734 -140.46907 62.120647 301.35562 -235.43766 0 1725200 -235.43968 -235.43968 -31.781812 -59.021294 -56.115586 19.791444 -235.43968 0 1725300 -235.43995 -235.43995 -0.86182764 -0.90170498 -0.74613078 -0.93764717 -235.43995 0 1725400 -235.43995 -235.43995 0.0319072 0.074169577 0.12315438 -0.10160235 -235.43995 0 1725500 -235.43995 -235.43995 -0.52505236 -0.10542052 -0.56206317 -0.9076734 -235.43995 0 1725600 -235.43995 -235.43995 -0.030890646 -0.030544064 -0.040572964 -0.02155491 -235.43995 0 1725700 -235.43995 -235.43995 0.027049824 0.034410727 0.035088743 0.011650004 -235.43995 0 1725800 -235.43995 -235.43995 0.013009457 0.0047245188 0.016144274 0.01815958 -235.43995 0 1725900 -235.43995 -235.43995 0.043485616 0.084419168 0.0062918445 0.039745835 -235.43995 0 1726000 -235.43995 -235.43995 0.013152344 0.010946051 0.013740875 0.014770105 -235.43995 0 1726100 -235.43995 -235.43995 0.0021068083 0.0026048045 -0.0020026116 0.005718232 -235.43995 0 1726200 -235.43995 -235.43995 -0.0017397573 0.00069424673 -0.0020202417 -0.003893277 -235.43995 0 1726300 -235.43995 -235.43995 2.3995362e-05 -2.2240034e-05 5.6288431e-05 3.7937689e-05 -235.43995 0 1726400 -235.43995 -235.43995 -3.3945474e-08 -8.5854634e-09 -1.8961893e-08 -7.4289067e-08 -235.43995 0 1726500 -235.43995 -235.43995 4.902205e-08 7.5702634e-08 1.7993635e-08 5.336988e-08 -235.43995 0 1726550 -235.43995 -235.43995 5.6651678e-09 8.325478e-09 2.5109071e-09 6.1591182e-09 -235.43995 0 Loop time of 27.832 on 1 procs for 1377 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 = -235.437655545 -235.439951783 -235.439951783 Force two-norm initial, final = 0.75324 2.71755e-11 Force max component initial, final = 0.656792 1.81525e-11 Final line search alpha, max atom move = 1 1.81525e-11 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.251 | 25.251 | 25.251 | 0.0 | 90.72 Neigh | 0.56912 | 0.56912 | 0.56912 | 0.0 | 2.04 Comm | 0.56595 | 0.56595 | 0.56595 | 0.0 | 2.03 Output | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.00 Modify | 0.057775 | 0.057775 | 0.057775 | 0.0 | 0.21 Other | | 1.388 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1726550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726550 -235.37839 -235.37839 63.141347 -119.14022 50.518999 258.04526 -235.37839 0 1726600 -235.38001 -235.38001 9.1381772 7.4748258 4.0867186 15.852987 -235.38001 0 1726700 -235.38006 -235.38006 -0.63496005 0.8611469 -2.4970984 -0.2689286 -235.38006 0 1726800 -235.38007 -235.38007 0.18777962 0.25333758 0.23451322 0.075488051 -235.38007 0 1726900 -235.38007 -235.38007 0.035123209 -0.34298696 -0.070236888 0.51859348 -235.38007 0 1727000 -235.38007 -235.38007 0.092705374 0.067234522 0.062578255 0.14830335 -235.38007 0 1727100 -235.38007 -235.38007 0.066976402 0.07180192 0.099248008 0.029879278 -235.38007 0 1727200 -235.38007 -235.38007 -0.025645373 -0.065150814 -0.0085490629 -0.0032362425 -235.38007 0 1727300 -235.38007 -235.38007 0.015664262 0.015427351 0.020344459 0.011220974 -235.38007 0 1727400 -235.38007 -235.38007 -1.1574079e-05 -0.00016685596 0.00033388487 -0.00020175114 -235.38007 0 1727500 -235.38007 -235.38007 6.3900463e-05 4.4534013e-05 1.1531461e-05 0.00013563592 -235.38007 0 1727600 -235.38007 -235.38007 -8.156545e-07 -2.0943175e-06 -2.5543231e-06 2.2016771e-06 -235.38007 0 1727700 -235.38007 -235.38007 2.402479e-10 -6.1147953e-10 1.4495014e-09 -1.1727817e-10 -235.38007 0 1727800 -235.38007 -235.38007 -1.0817206e-09 3.3726454e-09 -1.2405232e-08 5.7874248e-09 -235.38007 0 1727873 -235.38007 -235.38007 -2.1489689e-09 -3.4254092e-09 -2.0643393e-09 -9.5715812e-10 -235.38007 0 Loop time of 26.8401 on 1 procs for 1323 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378387808 -235.380066431 -235.380066431 Force two-norm initial, final = 0.643036 9.05678e-12 Force max component initial, final = 0.562516 7.46976e-12 Final line search alpha, max atom move = 1 7.46976e-12 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.292 | 24.292 | 24.292 | 0.0 | 90.51 Neigh | 0.5127 | 0.5127 | 0.5127 | 0.0 | 1.91 Comm | 0.6673 | 0.6673 | 0.6673 | 0.0 | 2.49 Output | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.00 Modify | 0.020507 | 0.020507 | 0.020507 | 0.0 | 0.08 Other | | 1.347 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43070 ave 43070 max 43070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43070 Ave neighs/atom = 371.293 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 : 1727873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727873 -235.3321 -235.3321 48.983286 -93.381203 38.479039 201.85202 -235.3321 0 1727900 -235.33303 -235.33303 1.7545391 3.2825748 3.2496605 -1.2686181 -235.33303 0 1728000 -235.33313 -235.33313 0.69594063 0.73026797 0.51391139 0.84364253 -235.33313 0 1728100 -235.33313 -235.33313 -0.82912889 -0.25170033 -0.63308332 -1.602603 -235.33313 0 1728200 -235.33313 -235.33313 0.23761711 0.5798963 0.18091375 -0.047958716 -235.33313 0 1728300 -235.33313 -235.33313 0.11284662 -0.03154423 0.141823 0.22826109 -235.33313 0 1728400 -235.33313 -235.33313 0.00029124759 5.3956121e-06 0.0014414578 -0.0005731106 -235.33313 0 1728500 -235.33313 -235.33313 1.7812472e-06 2.5099633e-06 4.1637841e-06 -1.3300059e-06 -235.33313 0 1728592 -235.33313 -235.33313 1.446496e-06 1.0789205e-06 1.7625315e-06 1.4980358e-06 -235.33313 0 Loop time of 14.7171 on 1 procs for 719 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332104173 -235.333132861 -235.333132861 Force two-norm initial, final = 0.502888 5.5953e-09 Force max component initial, final = 0.440104 3.84321e-09 Final line search alpha, max atom move = 1 3.84321e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.129 | 13.129 | 13.129 | 0.0 | 89.21 Neigh | 0.44551 | 0.44551 | 0.44551 | 0.0 | 3.03 Comm | 0.35744 | 0.35744 | 0.35744 | 0.0 | 2.43 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.02 Other | | 0.7824 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43090 ave 43090 max 43090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43090 Ave neighs/atom = 371.466 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728592 -235.30053 -235.30053 34.051158 -63.215575 26.180263 139.18878 -235.30053 0 1728600 -235.30086 -235.30086 1.5801868 -36.213548 21.789796 19.164312 -235.30086 0 1728700 -235.30101 -235.30101 0.32364117 0.56963276 0.40746774 -0.0061769795 -235.30101 0 1728800 -235.30102 -235.30102 0.26358846 0.86529213 0.16552769 -0.24005444 -235.30102 0 1728900 -235.30102 -235.30102 -0.0070860222 -0.10567869 0.028380129 0.056040498 -235.30102 0 1729000 -235.30102 -235.30102 -0.020187666 -0.034587756 -0.016857346 -0.0091178951 -235.30102 0 1729100 -235.30102 -235.30102 -0.0037477386 -0.010739366 -0.0043362399 0.00383239 -235.30102 0 1729134 -235.30102 -235.30102 -0.002605173 -0.0020882741 -0.0035857497 -0.0021414953 -235.30102 0 Loop time of 11.3669 on 1 procs for 542 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300527437 -235.301016379 -235.301016379 Force two-norm initial, final = 0.345581 1.05085e-05 Force max component initial, final = 0.303521 7.8197e-06 Final line search alpha, max atom move = 1 7.8197e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8716 | 9.8716 | 9.8716 | 0.0 | 86.85 Neigh | 0.58011 | 0.58011 | 0.58011 | 0.0 | 5.10 Comm | 0.19786 | 0.19786 | 0.19786 | 0.0 | 1.74 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0018167 | 0.0018167 | 0.0018167 | 0.0 | 0.02 Other | | 0.7151 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1729134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729134 -235.28468 -235.28468 16.089633 -32.514425 12.328328 68.454996 -235.28468 0 1729200 -235.28481 -235.28481 -2.427898 2.2500462 -6.7702218 -2.7635183 -235.28481 0 1729300 -235.28481 -235.28481 -0.012984573 0.28306796 0.059794906 -0.38181659 -235.28481 0 1729400 -235.28481 -235.28481 -0.24243193 -0.041176611 -0.055701087 -0.6304181 -235.28481 0 1729500 -235.28481 -235.28481 -0.11248117 -0.11865594 -0.10332476 -0.11546282 -235.28481 0 1729600 -235.28481 -235.28481 0.10517086 0.12189191 0.081909838 0.11171084 -235.28481 0 1729700 -235.28481 -235.28481 -0.01732871 -0.06288557 -0.017955719 0.02885516 -235.28481 0 1729800 -235.28481 -235.28481 0.017618187 0.062544949 0.029681277 -0.039371664 -235.28481 0 1729900 -235.28481 -235.28481 0.0069999871 0.0065936843 0.0065511734 0.0078551035 -235.28481 0 1730000 -235.28481 -235.28481 -6.0661533e-05 0.0015426803 0.0011787377 -0.0029034026 -235.28481 0 1730100 -235.28481 -235.28481 -0.0006795385 -0.0038789493 0.0034059296 -0.0015655958 -235.28481 0 1730198 -235.28481 -235.28481 -6.492558e-05 0.0009999213 -0.0021436917 0.00094899369 -235.28481 0 Loop time of 21.3575 on 1 procs for 1064 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 = -235.284680968 -235.284810087 -235.284810087 Force two-norm initial, final = 0.171392 5.5718e-06 Force max component initial, final = 0.149291 4.67523e-06 Final line search alpha, max atom move = 1 4.67523e-06 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 91.21 Neigh | 0.23395 | 0.23395 | 0.23395 | 0.0 | 1.10 Comm | 0.47092 | 0.47092 | 0.47092 | 0.0 | 2.20 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.020314 | 0.020314 | 0.020314 | 0.0 | 0.10 Other | | 1.151 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730198 -235.28503 -235.28503 -0.059473238 0.48778224 -0.19494425 -0.47125771 -235.28503 0 1730200 -235.28503 -235.28503 -13.824267 -22.640378 -1.8597687 -16.972655 -235.28503 0 1730300 -235.28504 -235.28504 0.043964097 -0.30531347 0.15087552 0.28633024 -235.28504 0 1730400 -235.28504 -235.28504 -0.018777627 0.23102888 0.53633355 -0.82369531 -235.28504 0 1730500 -235.28504 -235.28504 0.0038290814 0.30264859 -0.22838456 -0.062776778 -235.28504 0 1730600 -235.28504 -235.28504 -0.019301181 0.0094384971 -0.019381964 -0.047960074 -235.28504 0 1730700 -235.28504 -235.28504 -0.039882572 -0.013093877 -0.073195208 -0.033358631 -235.28504 0 1730800 -235.28504 -235.28504 -0.0075217755 -0.015712302 0.002598037 -0.0094510614 -235.28504 0 1730900 -235.28504 -235.28504 0.0057716909 0.000443772 0.0076725181 0.0091987826 -235.28504 0 1731000 -235.28504 -235.28504 -1.5069265e-06 -2.6253656e-06 7.2516557e-07 -2.6205794e-06 -235.28504 0 1731010 -235.28504 -235.28504 -1.3166615e-07 -2.7641241e-06 2.9346156e-06 -5.654899e-07 -235.28504 0 Loop time of 16.1896 on 1 procs for 812 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 = -235.285029703 -235.285039141 -235.285039141 Force two-norm initial, final = 0.0101365 9.85026e-09 Force max component initial, final = 0.00366193 6.4003e-09 Final line search alpha, max atom move = 1 6.4003e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.834 | 14.834 | 14.834 | 0.0 | 91.63 Neigh | 0.041334 | 0.041334 | 0.041334 | 0.0 | 0.26 Comm | 0.44766 | 0.44766 | 0.44766 | 0.0 | 2.77 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0026212 | 0.0026212 | 0.0026212 | 0.0 | 0.02 Other | | 0.8636 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731010 -235.30155 -235.30155 -17.185071 32.015124 -13.067479 -70.502856 -235.30155 0 1731100 -235.30168 -235.30168 0.28320119 0.56577717 0.22156304 0.062263366 -235.30168 0 1731200 -235.30168 -235.30168 -0.31788265 -0.00024637189 -0.66128835 -0.29211322 -235.30168 0 1731300 -235.30168 -235.30168 -0.1904775 -0.20708899 -0.23151399 -0.13282952 -235.30168 0 1731400 -235.30168 -235.30168 -0.033351837 -0.091904165 -0.062668347 0.054517002 -235.30168 0 1731500 -235.30168 -235.30168 -0.0027916005 -0.017688053 0.004494861 0.0048183901 -235.30168 0 1731600 -235.30168 -235.30168 0.019014425 -0.0081370671 0.035150058 0.030030284 -235.30168 0 1731700 -235.30168 -235.30168 0.0061132387 0.022554954 0.001578589 -0.0057938271 -235.30168 0 1731751 -235.30168 -235.30168 -0.00023901154 -0.00016117207 -0.00041338986 -0.00014247268 -235.30168 0 Loop time of 15.0484 on 1 procs for 741 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 = -235.301545512 -235.301681169 -235.301681169 Force two-norm initial, final = 0.175178 1.16554e-05 Force max component initial, final = 0.153764 2.70602e-06 Final line search alpha, max atom move = 1 2.70602e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.633 | 13.633 | 13.633 | 0.0 | 90.60 Neigh | 0.21128 | 0.21128 | 0.21128 | 0.0 | 1.40 Comm | 0.3419 | 0.3419 | 0.3419 | 0.0 | 2.27 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0024505 | 0.0024505 | 0.0024505 | 0.0 | 0.02 Other | | 0.8591 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731751 -235.33373 -235.33373 -33.769443 61.672593 -25.834513 -137.14641 -235.33373 0 1731800 -235.33419 -235.33419 -2.8284561 -2.9136905 -4.9334284 -0.63824927 -235.33419 0 1731900 -235.33422 -235.33422 -0.15038136 -0.64602238 0.74069298 -0.54581469 -235.33422 0 1732000 -235.33422 -235.33422 0.16588774 -0.10966742 1.0460226 -0.43869195 -235.33422 0 1732100 -235.33422 -235.33422 -0.0052076183 0.10769656 0.27926465 -0.40258407 -235.33422 0 1732200 -235.33422 -235.33422 -0.00037755145 -0.0038819053 -0.0059204401 0.0086696911 -235.33422 0 1732300 -235.33422 -235.33422 0.0021100655 0.0042900716 0.0008614424 0.0011786825 -235.33422 0 1732400 -235.33422 -235.33422 7.6052858e-05 0.00011598508 5.0672803e-05 6.1500688e-05 -235.33422 0 1732500 -235.33422 -235.33422 -2.2185794e-06 -1.4722307e-06 -1.8056596e-06 -3.3778478e-06 -235.33422 0 1732523 -235.33422 -235.33422 6.4120872e-09 2.258088e-08 2.8030435e-08 -3.1375053e-08 -235.33422 0 Loop time of 16.034 on 1 procs for 772 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333726717 -235.334217924 -235.334217924 Force two-norm initial, final = 0.339969 9.0436e-10 Force max component initial, final = 0.299096 1.93237e-10 Final line search alpha, max atom move = 0.5 9.66183e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.272 | 14.272 | 14.272 | 0.0 | 89.01 Neigh | 0.69264 | 0.69264 | 0.69264 | 0.0 | 4.32 Comm | 0.22107 | 0.22107 | 0.22107 | 0.0 | 1.38 Output | 0.016681 | 0.016681 | 0.016681 | 0.0 | 0.10 Modify | 0.0023606 | 0.0023606 | 0.0023606 | 0.0 | 0.01 Other | | 0.829 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1732523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732523 -235.3805 -235.3805 -48.203443 89.641911 -37.420713 -196.83153 -235.3805 0 1732600 -235.38149 -235.38149 3.0826926 5.6072212 6.8242275 -3.1833709 -235.38149 0 1732700 -235.38152 -235.38152 -0.13301047 -1.0859093 0.22603426 0.46084359 -235.38152 0 1732800 -235.38152 -235.38152 0.2219616 -0.2607466 0.34371204 0.58291936 -235.38152 0 1732900 -235.38152 -235.38152 0.0062753342 0.017165675 0.040042015 -0.038381687 -235.38152 0 1733000 -235.38152 -235.38152 0.030187287 0.053706131 0.057668556 -0.020812826 -235.38152 0 1733100 -235.38152 -235.38152 -0.078914065 -0.05400045 -0.057640563 -0.12510118 -235.38152 0 1733200 -235.38152 -235.38152 -0.02027061 -0.0075751286 -0.008199865 -0.045036838 -235.38152 0 1733300 -235.38152 -235.38152 0.0013527971 0.0016161099 0.00099528976 0.0014469917 -235.38152 0 1733400 -235.38152 -235.38152 1.9166403e-06 3.8696224e-05 -7.93821e-05 4.6435797e-05 -235.38152 0 1733500 -235.38152 -235.38152 2.4571091e-06 2.1522964e-05 9.6769321e-05 -0.00011092096 -235.38152 0 1733600 -235.38152 -235.38152 4.9837119e-08 -1.2344915e-06 -1.2365686e-06 2.6205715e-06 -235.38152 0 1733700 -235.38152 -235.38152 -1.5468721e-08 -6.2551812e-08 5.6476828e-08 -4.033118e-08 -235.38152 0 1733785 -235.38152 -235.38152 2.3092688e-09 2.1066852e-09 1.4593659e-09 3.3617552e-09 -235.38152 0 Loop time of 25.8194 on 1 procs for 1262 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 = -235.380501857 -235.381520096 -235.381520096 Force two-norm initial, final = 0.488966 9.72022e-12 Force max component initial, final = 0.429217 7.33115e-12 Final line search alpha, max atom move = 1 7.33115e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.955 | 22.955 | 22.955 | 0.0 | 88.90 Neigh | 0.78286 | 0.78286 | 0.78286 | 0.0 | 3.03 Comm | 0.57711 | 0.57711 | 0.57711 | 0.0 | 2.24 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.036839 | 0.036839 | 0.036839 | 0.0 | 0.14 Other | | 1.467 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1733785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733785 -235.44008 -235.44008 -61.286367 113.5306 -48.451485 -248.93822 -235.44008 0 1733800 -235.44148 -235.44148 -19.431047 -40.202661 -22.100057 4.0095768 -235.44148 0 1733900 -235.44171 -235.44171 9.8616432 8.5905297 12.92621 8.06819 -235.44171 0 1734000 -235.44172 -235.44172 1.1188872 -0.30541504 2.2876186 1.374458 -235.44172 0 1734100 -235.44172 -235.44172 0.12957192 -0.62879807 0.51962943 0.49788441 -235.44172 0 1734200 -235.44172 -235.44172 -0.24348011 -0.31722445 -0.08176869 -0.33144719 -235.44172 0 1734300 -235.44172 -235.44172 0.087809826 0.01845513 0.071315674 0.17365867 -235.44172 0 1734400 -235.44172 -235.44172 0.074897129 0.045156605 0.075390041 0.10414474 -235.44172 0 1734500 -235.44172 -235.44172 0.0024083166 0.0023738799 0.0022171127 0.0026339573 -235.44172 0 1734600 -235.44172 -235.44172 0.00033339358 0.0004044396 -0.0011578959 0.001753637 -235.44172 0 1734700 -235.44172 -235.44172 0.00021345062 0.00012094712 0.00023544337 0.00028396137 -235.44172 0 1734771 -235.44172 -235.44172 0.00012781969 0.00082385534 -0.00058030411 0.00013990783 -235.44172 0 Loop time of 20.4481 on 1 procs for 986 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 = -235.440077745 -235.441717028 -235.441717028 Force two-norm initial, final = 0.618796 2.2708e-06 Force max component initial, final = 0.542763 1.79562e-06 Final line search alpha, max atom move = 1 1.79562e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.075 | 18.075 | 18.075 | 0.0 | 88.40 Neigh | 0.67053 | 0.67053 | 0.67053 | 0.0 | 3.28 Comm | 0.44881 | 0.44881 | 0.44881 | 0.0 | 2.19 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.10 Other | | 1.232 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1734771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734771 -235.50972 -235.50972 -70.759254 133.14461 -58.838533 -286.58384 -235.50972 0 1734800 -235.51175 -235.51175 1.7009588 13.248522 -5.6620271 -2.4836184 -235.51175 0 1734900 -235.51191 -235.51191 3.1504308 3.7606589 4.3036574 1.3869762 -235.51191 0 1735000 -235.51193 -235.51193 0.12174309 0.19467917 0.034083529 0.13646657 -235.51193 0 1735100 -235.51193 -235.51193 0.13933087 0.038409395 0.2071875 0.17239572 -235.51193 0 1735200 -235.51194 -235.51194 0.0032268599 0.021291433 -0.068272358 0.056661504 -235.51194 0 1735300 -235.51194 -235.51194 -0.0010697552 -0.0031248966 -0.0071434804 0.0070591115 -235.51194 0 1735400 -235.51194 -235.51194 -0.00067098434 -0.00066783726 -0.0011052075 -0.00023990823 -235.51194 0 1735500 -235.51194 -235.51194 0.0074577139 0.012110356 0.0027082746 0.007554511 -235.51194 0 1735600 -235.51194 -235.51194 -1.3362585e-08 2.4916527e-08 4.8510481e-08 -1.1351476e-07 -235.51194 0 1735652 -235.51194 -235.51194 -2.185599e-09 -5.387588e-07 8.5484683e-08 4.4671732e-07 -235.51194 0 Loop time of 18.8441 on 1 procs for 881 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 = -235.509720665 -235.511935002 -235.511935002 Force two-norm initial, final = 0.715717 1.57526e-09 Force max component initial, final = 0.624721 1.17395e-09 Final line search alpha, max atom move = 1 1.17395e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.487 | 16.487 | 16.487 | 0.0 | 87.49 Neigh | 1.1467 | 1.1467 | 1.1467 | 0.0 | 6.09 Comm | 0.3944 | 0.3944 | 0.3944 | 0.0 | 2.09 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.018871 | 0.018871 | 0.018871 | 0.0 | 0.10 Other | | 0.7962 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 168 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 : 1735652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735652 -235.58546 -235.58546 -75.337133 147.71282 -66.909441 -306.81478 -235.58546 0 1735700 -235.58794 -235.58794 -3.8018063 1.6652382 -9.1553876 -3.9152696 -235.58794 0 1735800 -235.58805 -235.58805 0.65820065 -0.15883368 1.3357291 0.7977065 -235.58805 0 1735900 -235.58805 -235.58805 -0.28605576 0.015097481 0.060045267 -0.93331003 -235.58805 0 1736000 -235.58805 -235.58805 0.84018374 1.0731955 0.33060767 1.116748 -235.58805 0 1736100 -235.58805 -235.58805 0.24684765 0.18468406 0.49426023 0.061598676 -235.58805 0 1736200 -235.58805 -235.58805 0.18104446 0.20983287 0.045925513 0.287375 -235.58805 0 1736300 -235.58805 -235.58805 0.057233916 0.082072486 0.11627822 -0.026648955 -235.58805 0 1736400 -235.58805 -235.58805 -0.00072818296 -0.011424488 0.024627792 -0.015387853 -235.58805 0 1736420 -235.58805 -235.58805 0.00035068992 0.00084472484 0.00075805214 -0.00055070722 -235.58805 0 Loop time of 16.1096 on 1 procs for 768 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 = -235.585463167 -235.588054394 -235.588054394 Force two-norm initial, final = 0.772491 4.20462e-06 Force max component initial, final = 0.668683 1.84018e-06 Final line search alpha, max atom move = 1 1.84018e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 90.08 Neigh | 0.61108 | 0.61108 | 0.61108 | 0.0 | 3.79 Comm | 0.30436 | 0.30436 | 0.30436 | 0.0 | 1.89 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0024383 | 0.0024383 | 0.0024383 | 0.0 | 0.02 Other | | 0.6803 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 96 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 : 1736420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736420 -235.66189 -235.66189 -75.666168 152.17996 -72.611377 -306.56708 -235.66189 0 1736500 -235.66447 -235.66447 3.3719201 9.3288687 -1.9481529 2.7350445 -235.66447 0 1736600 -235.66451 -235.66451 -0.27549353 -1.9386494 -3.2625946 4.3747634 -235.66451 0 1736700 -235.66451 -235.66451 -0.14869202 -0.15979598 -0.33611352 0.049833429 -235.66451 0 1736800 -235.66451 -235.66451 -0.26165589 -0.26015153 -0.71807729 0.19326113 -235.66451 0 1736900 -235.66451 -235.66451 0.10686828 0.12330811 0.18407321 0.013223509 -235.66451 0 1737000 -235.66451 -235.66451 0.002813324 0.01124106 0.0071812935 -0.0099823818 -235.66451 0 1737100 -235.66451 -235.66451 0.0044478065 0.0088526257 0.00013145788 0.004359336 -235.66451 0 1737200 -235.66451 -235.66451 0.0024674142 0.0023100702 0.0062692529 -0.0011770805 -235.66451 0 1737300 -235.66451 -235.66451 0.002187699 0.0030585407 -0.00021572453 0.0037202807 -235.66451 0 1737400 -235.66451 -235.66451 -0.00021382305 0.00020960448 -3.7278681e-05 -0.00081379494 -235.66451 0 1737500 -235.66451 -235.66451 -1.6105849e-05 2.2590591e-05 -1.2469221e-05 -5.8438916e-05 -235.66451 0 1737600 -235.66451 -235.66451 -8.1994147e-08 -1.0502457e-07 -8.8277795e-08 -5.2680077e-08 -235.66451 0 1737617 -235.66451 -235.66451 -6.2208299e-08 -3.7917446e-08 -7.6666363e-08 -7.2041088e-08 -235.66451 0 Loop time of 25.0386 on 1 procs for 1197 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 = -235.661886636 -235.664512795 -235.664512795 Force two-norm initial, final = 0.778458 2.49577e-10 Force max component initial, final = 0.667998 1.67042e-10 Final line search alpha, max atom move = 1 1.67042e-10 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.512 | 22.512 | 22.512 | 0.0 | 89.91 Neigh | 0.72286 | 0.72286 | 0.72286 | 0.0 | 2.89 Comm | 0.60522 | 0.60522 | 0.60522 | 0.0 | 2.42 Output | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.00 Modify | 0.004082 | 0.004082 | 0.004082 | 0.0 | 0.02 Other | | 1.194 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1737617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737617 -235.73208 -235.73208 -67.984409 147.23875 -74.941419 -276.25056 -235.73208 0 1737700 -235.73426 -235.73426 -0.63000044 0.3503554 -0.88621553 -1.3541412 -235.73426 0 1737800 -235.73428 -235.73428 -0.95392859 -1.4208379 -1.2405524 -0.20039541 -235.73428 0 1737900 -235.73429 -235.73429 -0.09081154 0.32907146 -1.3035274 0.70202131 -235.73429 0 1738000 -235.73429 -235.73429 -0.054342542 0.097947726 -0.25799655 -0.0029788005 -235.73429 0 1738100 -235.73429 -235.73429 -0.003708939 -0.0018576159 -0.018606233 0.0093370321 -235.73429 0 1738200 -235.73429 -235.73429 -0.02400041 -0.018214499 -0.043145742 -0.010640989 -235.73429 0 1738300 -235.73429 -235.73429 -0.012119521 -0.0025474849 -0.013365548 -0.020445529 -235.73429 0 1738377 -235.73429 -235.73429 1.8653488e-05 -1.7499295e-05 1.6459976e-05 5.6999783e-05 -235.73429 0 Loop time of 15.7186 on 1 procs for 760 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 = -235.732084443 -235.734285566 -235.734285566 Force two-norm initial, final = 0.715824 3.84532e-07 Force max component initial, final = 0.601811 1.24189e-07 Final line search alpha, max atom move = 1 1.24189e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.969 | 13.969 | 13.969 | 0.0 | 88.87 Neigh | 0.56001 | 0.56001 | 0.56001 | 0.0 | 3.56 Comm | 0.33249 | 0.33249 | 0.33249 | 0.0 | 2.12 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0022094 | 0.0022094 | 0.0022094 | 0.0 | 0.01 Other | | 0.8546 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1738377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738377 -235.78801 -235.78801 -53.669401 130.19334 -73.172649 -218.0289 -235.78801 0 1738400 -235.78923 -235.78923 2.3058099 -6.5328359 3.3590857 10.09118 -235.78923 0 1738500 -235.78941 -235.78941 -2.2679212 0.9896111 -2.9242141 -4.8691607 -235.78941 0 1738600 -235.78942 -235.78942 0.27066322 0.30580725 0.30409536 0.20208704 -235.78942 0 1738700 -235.78942 -235.78942 -0.23189166 -0.28593368 0.10347949 -0.51322079 -235.78942 0 1738800 -235.78942 -235.78942 0.13175636 0.30842898 0.025177627 0.061662467 -235.78942 0 1738900 -235.78942 -235.78942 0.10332413 0.20595325 0.056935656 0.047083489 -235.78942 0 1739000 -235.78942 -235.78942 0.092295968 0.11867966 0.075903641 0.082304601 -235.78942 0 1739100 -235.78942 -235.78942 0.018994587 0.04245925 0.056218245 -0.041693733 -235.78942 0 1739200 -235.78942 -235.78942 -1.6157758e-05 -1.4383449e-05 -1.8586214e-05 -1.550361e-05 -235.78942 0 1739264 -235.78942 -235.78942 8.071317e-07 -1.0646559e-06 2.8392913e-06 6.4675973e-07 -235.78942 0 Loop time of 18.4452 on 1 procs for 887 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 = -235.78800821 -235.789417003 -235.789417003 Force two-norm initial, final = 0.586917 8.69625e-09 Force max component initial, final = 0.474886 6.1843e-09 Final line search alpha, max atom move = 1 6.1843e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.371 | 16.371 | 16.371 | 0.0 | 88.75 Neigh | 0.75136 | 0.75136 | 0.75136 | 0.0 | 4.07 Comm | 0.38705 | 0.38705 | 0.38705 | 0.0 | 2.10 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.10 Other | | 0.9167 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739264 -235.82158 -235.82158 -31.862361 100.99162 -66.7662 -129.81251 -235.82158 0 1739300 -235.82208 -235.82208 -4.2232074 -1.3020349 0.035980142 -11.403568 -235.82208 0 1739400 -235.82211 -235.82211 0.24203146 1.5335753 -1.4006449 0.59316396 -235.82211 0 1739500 -235.82212 -235.82212 0.10419213 0.26132878 -0.48463448 0.53588209 -235.82212 0 1739600 -235.82212 -235.82212 0.115175 -0.030278944 0.11916454 0.2566394 -235.82212 0 1739700 -235.82212 -235.82212 0.057635912 0.030078549 -0.043215724 0.18604491 -235.82212 0 1739800 -235.82212 -235.82212 0.027627061 0.13238832 -0.042477103 -0.0070300337 -235.82212 0 1739900 -235.82212 -235.82212 0.081770298 0.11882994 0.049619691 0.076861269 -235.82212 0 1740000 -235.82212 -235.82212 0.037244446 0.071505606 0.020661752 0.019565981 -235.82212 0 1740054 -235.82212 -235.82212 0.015447105 0.020466473 0.0084174825 0.017457359 -235.82212 0 Loop time of 16.5713 on 1 procs for 790 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 = -235.821578001 -235.822116732 -235.822116732 Force two-norm initial, final = 0.39288 7.99435e-05 Force max component initial, final = 0.282703 4.45587e-05 Final line search alpha, max atom move = 1 4.45587e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.757 | 14.757 | 14.757 | 0.0 | 89.05 Neigh | 0.63277 | 0.63277 | 0.63277 | 0.0 | 3.82 Comm | 0.28508 | 0.28508 | 0.28508 | 0.0 | 1.72 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.01 Other | | 0.8933 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1740054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740054 -235.82642 -235.82642 -4.1645869 61.96194 -55.913031 -18.54267 -235.82642 0 1740100 -235.82648 -235.82648 -2.1959541 -1.9527878 -2.3026155 -2.332459 -235.82648 0 1740200 -235.82648 -235.82648 -0.18211803 -0.080313955 0.0089041704 -0.47494432 -235.82648 0 1740300 -235.82648 -235.82648 -0.33815772 -0.1734826 -0.35356333 -0.48742722 -235.82648 0 1740400 -235.82648 -235.82648 -0.00907062 -0.20638627 -0.087153922 0.26632833 -235.82648 0 1740500 -235.82648 -235.82648 0.058985402 0.040457795 0.052923774 0.083574636 -235.82648 0 1740600 -235.82648 -235.82648 0.041036716 0.024092679 0.03859504 0.06042243 -235.82648 0 1740700 -235.82648 -235.82648 -0.0049934338 -0.026436577 -0.011759839 0.023216114 -235.82648 0 1740800 -235.82648 -235.82648 -0.0045911711 -0.0017249162 -0.01237961 0.00033101275 -235.82648 0 1740900 -235.82648 -235.82648 9.3588506e-05 0.00070481901 -0.00027734452 -0.00014670897 -235.82648 0 1741000 -235.82648 -235.82648 -4.2696065e-08 2.8759168e-06 -5.2504991e-06 2.2464941e-06 -235.82648 0 1741058 -235.82648 -235.82648 -3.2530644e-08 -1.9949603e-08 -6.1699068e-08 -1.5943261e-08 -235.82648 0 Loop time of 20.3652 on 1 procs for 1004 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 = -235.826424451 -235.826481187 -235.826481187 Force two-norm initial, final = 0.187297 1.80771e-10 Force max component initial, final = 0.134928 1.34368e-10 Final line search alpha, max atom move = 1 1.34368e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.895 | 18.895 | 18.895 | 0.0 | 92.78 Neigh | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.63 Comm | 0.35718 | 0.35718 | 0.35718 | 0.0 | 1.75 Output | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.09 Modify | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.02 Other | | 0.9652 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741058 -235.79973 -235.79973 27.0118 16.482507 -41.17535 105.72824 -235.79973 0 1741100 -235.80005 -235.80005 3.6503329 4.5579753 10.174536 -3.781512 -235.80005 0 1741200 -235.80007 -235.80007 -0.057349562 -0.17976691 -0.062353961 0.070072189 -235.80007 0 1741300 -235.80007 -235.80007 -0.16752124 -0.15266185 0.1040722 -0.45397408 -235.80007 0 1741400 -235.80007 -235.80007 -0.030324233 -0.049627106 -0.030261925 -0.011083669 -235.80007 0 1741500 -235.80007 -235.80007 0.0029259396 -0.1159996 -0.092818265 0.21759568 -235.80007 0 1741600 -235.80007 -235.80007 0.045888055 0.029289984 -0.0065889391 0.11496312 -235.80007 0 1741700 -235.80007 -235.80007 0.020418539 0.00083591652 0.0085159422 0.051903758 -235.80007 0 1741800 -235.80007 -235.80007 -0.0049989725 -0.005816917 -0.0044630665 -0.0047169339 -235.80007 0 1741900 -235.80007 -235.80007 -3.0537051e-05 -4.1553246e-05 -2.0450766e-05 -2.9607142e-05 -235.80007 0 1742000 -235.80007 -235.80007 -2.5079526e-07 4.3822811e-07 -8.2934766e-07 -3.6126622e-07 -235.80007 0 1742052 -235.80007 -235.80007 -8.4955593e-10 -9.9901662e-09 -1.0299007e-08 1.7740505e-08 -235.80007 0 Loop time of 20.3333 on 1 procs for 994 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 = -235.79973098 -235.800074682 -235.800074682 Force two-norm initial, final = 0.256508 5.68916e-11 Force max component initial, final = 0.230231 3.86293e-11 Final line search alpha, max atom move = 1 3.86293e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 90.21 Neigh | 0.3647 | 0.3647 | 0.3647 | 0.0 | 1.79 Comm | 0.50474 | 0.50474 | 0.50474 | 0.0 | 2.48 Output | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.08 Modify | 0.019027 | 0.019027 | 0.019027 | 0.0 | 0.09 Other | | 1.086 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1742052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742052 -235.74338 -235.74338 56.753336 -31.248554 -24.928717 226.43728 -235.74338 0 1742100 -235.74473 -235.74473 -11.227707 -1.1062425 -28.75278 -3.8241003 -235.74473 0 1742200 -235.74479 -235.74479 -1.7379318 -2.4431969 -2.826127 0.055528487 -235.74479 0 1742300 -235.74479 -235.74479 -0.32414874 -0.29764643 -0.19423624 -0.48056355 -235.74479 0 1742400 -235.74479 -235.74479 -0.030354283 0.045170383 0.12140047 -0.2576337 -235.74479 0 1742500 -235.74479 -235.74479 -0.12611995 -0.16647412 -0.092181075 -0.11970464 -235.74479 0 1742600 -235.74479 -235.74479 0.078875275 0.048643783 0.12757979 0.060402251 -235.74479 0 1742700 -235.74479 -235.74479 -0.03625781 -0.057759423 -0.036363605 -0.014650403 -235.74479 0 1742800 -235.74479 -235.74479 -0.0066772546 0.0071797734 -0.0067059272 -0.02050561 -235.74479 0 1742900 -235.74479 -235.74479 0.00071574694 0.0013190958 0.00015380601 0.00067433902 -235.74479 0 1743000 -235.74479 -235.74479 0.00016363336 0.00025856542 0.00010734929 0.00012498539 -235.74479 0 1743100 -235.74479 -235.74479 8.2605241e-05 0.00012227109 7.7980154e-05 4.7564475e-05 -235.74479 0 1743156 -235.74479 -235.74479 6.7589647e-09 2.495697e-06 -3.284141e-06 8.0872083e-07 -235.74479 0 Loop time of 22.8531 on 1 procs for 1104 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 = -235.743383891 -235.744794848 -235.744794848 Force two-norm initial, final = 0.51502 9.3269e-09 Force max component initial, final = 0.493117 7.15302e-09 Final line search alpha, max atom move = 1 7.15302e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.501 | 20.501 | 20.501 | 0.0 | 89.71 Neigh | 0.61805 | 0.61805 | 0.61805 | 0.0 | 2.70 Comm | 0.50248 | 0.50248 | 0.50248 | 0.0 | 2.20 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.023871 | 0.023871 | 0.023871 | 0.0 | 0.10 Other | | 1.207 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1743156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743156 -235.66337 -235.66337 81.489451 -74.158229 -9.9594592 328.58604 -235.66337 0 1743200 -235.66606 -235.66606 -4.9043198 19.376708 -60.347287 26.25762 -235.66606 0 1743300 -235.66622 -235.66622 -1.0001203 -4.5191334 3.4256404 -1.906868 -235.66622 0 1743400 -235.66623 -235.66623 0.12797886 1.1594955 -0.80033662 0.024777693 -235.66623 0 1743500 -235.66623 -235.66623 -0.1722061 0.047418773 -0.16175253 -0.40228453 -235.66623 0 1743600 -235.66623 -235.66623 -0.078144391 -0.074946845 -0.15323607 -0.0062502571 -235.66623 0 1743700 -235.66623 -235.66623 -0.14161798 -0.093613285 -0.12884264 -0.20239801 -235.66623 0 1743800 -235.66623 -235.66623 -0.05219046 -0.044814291 -0.080303401 -0.031453687 -235.66623 0 1743900 -235.66623 -235.66623 -0.00073608629 -0.0021933044 -0.0010077839 0.00099282944 -235.66623 0 1744000 -235.66623 -235.66623 -0.0010080648 -0.00098067678 -0.0011198132 -0.00092370448 -235.66623 0 1744100 -235.66623 -235.66623 -8.8075263e-07 -7.7462449e-07 -1.2044246e-06 -6.6320883e-07 -235.66623 0 1744200 -235.66623 -235.66623 1.44861e-08 -5.0135981e-08 -6.3440443e-08 1.5703473e-07 -235.66623 0 1744202 -235.66623 -235.66623 3.2519844e-09 4.6690086e-09 2.6149165e-09 2.4720282e-09 -235.66623 0 Loop time of 21.9475 on 1 procs for 1046 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 = -235.663372727 -235.666230341 -235.666230341 Force two-norm initial, final = 0.754024 2.79096e-11 Force max component initial, final = 0.715671 1.01732e-11 Final line search alpha, max atom move = 1 1.01732e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.508 | 19.508 | 19.508 | 0.0 | 88.88 Neigh | 0.92746 | 0.92746 | 0.92746 | 0.0 | 4.23 Comm | 0.48538 | 0.48538 | 0.48538 | 0.0 | 2.21 Output | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.00 Modify | 0.0031343 | 0.0031343 | 0.0031343 | 0.0 | 0.01 Other | | 1.023 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1744202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744202 -235.56798 -235.56798 99.43288 -106.74463 2.7794545 402.26382 -235.56798 0 1744300 -235.57209 -235.57209 -6.6550849 -17.163367 -7.9464094 5.1445211 -235.57209 0 1744400 -235.57212 -235.57212 -0.30750453 -0.27255831 -0.29599773 -0.35395756 -235.57212 0 1744500 -235.57212 -235.57212 -0.38431605 -0.38142518 -0.67548211 -0.09604087 -235.57212 0 1744600 -235.57212 -235.57212 0.026832947 0.0010768772 0.038647773 0.04077419 -235.57212 0 1744700 -235.57212 -235.57212 0.0067309662 0.018010088 -0.0069276687 0.0091104798 -235.57212 0 1744800 -235.57212 -235.57212 0.0064371494 0.012976898 0.0033843817 0.0029501684 -235.57212 0 1744900 -235.57212 -235.57212 0.0015408001 -0.002298141 0.012355027 -0.0054344859 -235.57212 0 1744969 -235.57212 -235.57212 -0.0015138151 0.0010911154 -0.0016690935 -0.0039634672 -235.57212 0 Loop time of 16.0302 on 1 procs for 767 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 = -235.567979671 -235.572119148 -235.572119148 Force two-norm initial, final = 0.930472 9.68084e-06 Force max component initial, final = 0.876327 8.63306e-06 Final line search alpha, max atom move = 1 8.63306e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.164 | 14.164 | 14.164 | 0.0 | 88.36 Neigh | 0.67622 | 0.67622 | 0.67622 | 0.0 | 4.22 Comm | 0.36336 | 0.36336 | 0.36336 | 0.0 | 2.27 Output | 0.016644 | 0.016644 | 0.016644 | 0.0 | 0.10 Modify | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.01 Other | | 0.8074 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744969 -235.46572 -235.46572 107.91513 -128.84841 11.276386 441.31743 -235.46572 0 1745000 -235.47019 -235.47019 -3.8867243 -4.2606075 -3.9744783 -3.425087 -235.47019 0 1745100 -235.47057 -235.47057 -1.4119916 0.810178 -2.1916532 -2.8544995 -235.47057 0 1745200 -235.47058 -235.47058 1.1594474 1.3700697 0.31457125 1.7937014 -235.47058 0 1745300 -235.47058 -235.47058 0.23770011 0.17188779 0.25633677 0.28487576 -235.47058 0 1745400 -235.47058 -235.47058 -0.062527843 -0.12042708 -0.17808685 0.11093039 -235.47058 0 1745500 -235.47058 -235.47058 -0.0043288214 -0.0013262308 0.00044499783 -0.012105231 -235.47058 0 1745600 -235.47058 -235.47058 0.0018428689 -0.0038274734 0.011801818 -0.0024457381 -235.47058 0 1745700 -235.47058 -235.47058 0.00064914723 0.0025218904 -0.00075094023 0.00017649152 -235.47058 0 1745800 -235.47058 -235.47058 -1.7234973e-07 -3.0798814e-07 3.7375793e-07 -5.8281897e-07 -235.47058 0 1745900 -235.47058 -235.47058 -3.7607103e-09 -2.7855198e-09 -5.5550986e-09 -2.9415124e-09 -235.47058 0 1745969 -235.47058 -235.47058 -4.115606e-09 8.2790948e-09 -2.8015665e-08 7.389752e-09 -235.47058 0 Loop time of 20.8388 on 1 procs for 1000 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 = -235.465718651 -235.470576322 -235.470576322 Force two-norm initial, final = 1.02761 6.60729e-11 Force max component initial, final = 0.961657 6.10605e-11 Final line search alpha, max atom move = 1 6.10605e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.429 | 18.429 | 18.429 | 0.0 | 88.43 Neigh | 0.68924 | 0.68924 | 0.68924 | 0.0 | 3.31 Comm | 0.58555 | 0.58555 | 0.58555 | 0.0 | 2.81 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.01936 | 0.01936 | 0.01936 | 0.0 | 0.09 Other | | 1.115 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1745969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745969 -235.36393 -235.36393 109.72107 -137.3804 17.082468 449.46115 -235.36393 0 1746000 -235.36842 -235.36842 1.9972366 0.89492103 7.7805247 -2.6837359 -235.36842 0 1746100 -235.36881 -235.36881 5.1613354 8.3795446 0.33264843 6.7718133 -235.36881 0 1746200 -235.36884 -235.36884 -0.34787264 -0.095058456 -0.516796 -0.43176346 -235.36884 0 1746300 -235.36884 -235.36884 -0.017473638 -0.0013691269 -0.049732183 -0.0013196029 -235.36884 0 1746400 -235.36884 -235.36884 -0.032685961 -0.17782648 -0.002898953 0.082667554 -235.36884 0 1746500 -235.36884 -235.36884 -0.02908589 0.0034027336 -0.059983654 -0.030676749 -235.36884 0 1746600 -235.36884 -235.36884 -0.017734428 -0.011073061 -0.0071025208 -0.035027701 -235.36884 0 1746672 -235.36884 -235.36884 -0.012539658 -0.020944201 -0.0053084399 -0.011366331 -235.36884 0 Loop time of 15.1381 on 1 procs for 703 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 = -235.363926008 -235.368843039 -235.368843039 Force two-norm initial, final = 1.05047 5.53078e-05 Force max component initial, final = 0.979691 4.56765e-05 Final line search alpha, max atom move = 1 4.56765e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.013 | 13.013 | 13.013 | 0.0 | 85.96 Neigh | 0.93787 | 0.93787 | 0.93787 | 0.0 | 6.20 Comm | 0.34801 | 0.34801 | 0.34801 | 0.0 | 2.30 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.018321 | 0.018321 | 0.018321 | 0.0 | 0.12 Other | | 0.8203 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 139 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 : 1746672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746672 -235.2683 -235.2683 104.96181 -136.00322 20.255059 430.63359 -235.2683 0 1746700 -235.27237 -235.27237 -7.4197435 -1.7636503 -21.666656 1.171076 -235.27237 0 1746800 -235.27272 -235.27272 5.4168552 5.9444378 8.011996 2.2941319 -235.27272 0 1746900 -235.27272 -235.27272 -0.016430883 -0.41236317 0.16108485 0.20198568 -235.27272 0 1747000 -235.27272 -235.27272 0.11666718 0.010248397 0.33779639 0.0019567462 -235.27272 0 1747100 -235.27273 -235.27273 -0.015921797 -0.06454479 -0.012211622 0.02899102 -235.27273 0 1747200 -235.27273 -235.27273 0.0024893049 0.0090064573 0.0099886728 -0.011527216 -235.27273 0 1747300 -235.27273 -235.27273 0.00065847567 -0.00021847097 0.0045257322 -0.0023318342 -235.27273 0 1747400 -235.27273 -235.27273 0.00010292065 -0.00092003178 0.00094592124 0.00028287248 -235.27273 0 1747500 -235.27273 -235.27273 3.963415e-06 3.5651514e-06 3.8209922e-06 4.5041015e-06 -235.27273 0 1747517 -235.27273 -235.27273 -7.9712002e-07 -7.9165585e-07 -8.2836993e-07 -7.7133429e-07 -235.27273 0 Loop time of 17.6902 on 1 procs for 845 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.268301222 -235.27272509 -235.27272509 Force two-norm initial, final = 1.00938 3.18163e-09 Force max component initial, final = 0.938942 1.80654e-09 Final line search alpha, max atom move = 1 1.80654e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 88.37 Neigh | 0.70388 | 0.70388 | 0.70388 | 0.0 | 3.98 Comm | 0.35911 | 0.35911 | 0.35911 | 0.0 | 2.03 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.002749 | 0.002749 | 0.002749 | 0.0 | 0.02 Other | | 0.9911 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 95 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 : 1747517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747517 -235.18293 -235.18293 94.880201 -126.00922 19.507091 391.14273 -235.18293 0 1747600 -235.18646 -235.18646 9.990947 10.914854 0.12877158 18.929215 -235.18646 0 1747700 -235.18652 -235.18652 0.05801052 -0.049138617 -0.091149606 0.31431978 -235.18652 0 1747800 -235.18652 -235.18652 0.43083754 0.16529366 0.36821416 0.75900479 -235.18652 0 1747900 -235.18652 -235.18652 -0.45839876 -0.97196085 0.11508709 -0.51832252 -235.18652 0 1748000 -235.18652 -235.18652 -0.0031644607 -0.0053234375 -0.082854458 0.078684513 -235.18652 0 1748100 -235.18652 -235.18652 0.00059546397 0.047467624 -0.024371576 -0.021309656 -235.18652 0 1748200 -235.18652 -235.18652 -0.053081948 -0.026117087 -0.031814469 -0.10131429 -235.18652 0 1748300 -235.18652 -235.18652 -0.017752223 -0.025400317 -0.014958334 -0.012898019 -235.18652 0 1748400 -235.18652 -235.18652 -1.260106e-06 4.0370877e-06 1.8343804e-05 -2.616121e-05 -235.18652 0 1748500 -235.18652 -235.18652 -9.2812752e-07 -8.3715158e-07 -1.0292614e-06 -9.1796958e-07 -235.18652 0 1748600 -235.18652 -235.18652 -1.5446718e-09 -1.2404839e-09 -8.2635539e-09 4.8700224e-09 -235.18652 0 1748700 -235.18652 -235.18652 3.6050665e-09 -7.6164354e-09 5.6225068e-09 1.2809128e-08 -235.18652 0 1748703 -235.18652 -235.18652 6.4780728e-10 4.6053011e-10 -7.223865e-10 2.2052782e-09 -235.18652 0 Loop time of 24.805 on 1 procs for 1186 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 = -235.18293112 -235.186518127 -235.186518127 Force two-norm initial, final = 0.918336 6.03819e-12 Force max component initial, final = 0.853096 4.80936e-12 Final line search alpha, max atom move = 1 4.80936e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.201 | 22.201 | 22.201 | 0.0 | 89.50 Neigh | 0.89571 | 0.89571 | 0.89571 | 0.0 | 3.61 Comm | 0.41125 | 0.41125 | 0.41125 | 0.0 | 1.66 Output | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.00 Modify | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.08 Other | | 1.277 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1748703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748703 -235.11057 -235.11057 80.719899 -109.85724 17.915489 334.10144 -235.11057 0 1748800 -235.11315 -235.11315 -2.1861945 0.27488333 -7.1841314 0.35066472 -235.11315 0 1748900 -235.11318 -235.11318 0.66238892 1.3285969 -1.0859172 1.7444871 -235.11318 0 1749000 -235.11318 -235.11318 0.0098198479 0.2039874 -0.12304201 -0.051485851 -235.11318 0 1749100 -235.11318 -235.11318 0.00061125765 0.0040311906 0.045319526 -0.047516944 -235.11318 0 1749200 -235.11318 -235.11318 -0.021193689 -0.027788545 -0.0092848443 -0.026507677 -235.11318 0 1749300 -235.11318 -235.11318 -0.00075312728 -0.0034344702 -0.0015315313 0.0027066197 -235.11318 0 1749400 -235.11318 -235.11318 0.00050160688 0.00021111556 -0.00040928825 0.0017029933 -235.11318 0 1749500 -235.11318 -235.11318 -6.9012478e-08 1.3846793e-07 1.0921345e-07 -4.5471882e-07 -235.11318 0 1749600 -235.11318 -235.11318 1.1828168e-09 5.7289545e-10 1.8111072e-09 1.1644476e-09 -235.11318 0 1749601 -235.11318 -235.11318 -5.4315023e-09 -4.4491958e-09 -6.0866685e-09 -5.7586427e-09 -235.11318 0 Loop time of 18.7242 on 1 procs for 898 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 = -235.110568856 -235.113176484 -235.113176484 Force two-norm initial, final = 0.786051 2.22363e-11 Force max component initial, final = 0.728892 1.32813e-11 Final line search alpha, max atom move = 1 1.32813e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.658 | 16.658 | 16.658 | 0.0 | 88.97 Neigh | 0.67426 | 0.67426 | 0.67426 | 0.0 | 3.60 Comm | 0.41374 | 0.41374 | 0.41374 | 0.0 | 2.21 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0028241 | 0.0028241 | 0.0028241 | 0.0 | 0.02 Other | | 0.9745 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1749601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749601 -235.05302 -235.05302 64.311239 -89.133299 14.598961 267.46806 -235.05302 0 1749700 -235.05469 -235.05469 0.92762865 1.2058625 -1.1475005 2.724524 -235.05469 0 1749800 -235.05469 -235.05469 0.1420544 0.4178136 0.13730511 -0.12895551 -235.05469 0 1749900 -235.05469 -235.05469 -0.16316818 -0.32358863 0.12715427 -0.29307018 -235.05469 0 1750000 -235.05469 -235.05469 0.13320516 0.17620247 0.012715512 0.21069751 -235.05469 0 1750100 -235.05469 -235.05469 -0.17990412 -0.22887507 -0.14535083 -0.16548645 -235.05469 0 1750200 -235.05469 -235.05469 -0.0033758724 -0.011783255 0.019783473 -0.018127835 -235.05469 0 1750300 -235.05469 -235.05469 0.088400893 0.071911947 0.12066436 0.072626377 -235.05469 0 1750388 -235.05469 -235.05469 0.00089658987 0.0012325051 0.00084055763 0.00061670691 -235.05469 0 Loop time of 16.2882 on 1 procs for 787 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 = -235.053023326 -235.054691934 -235.054691934 Force two-norm initial, final = 0.630095 6.02781e-06 Force max component initial, final = 0.583664 2.69037e-06 Final line search alpha, max atom move = 1 2.69037e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.595 | 14.595 | 14.595 | 0.0 | 89.60 Neigh | 0.56021 | 0.56021 | 0.56021 | 0.0 | 3.44 Comm | 0.3946 | 0.3946 | 0.3946 | 0.0 | 2.42 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.01 Other | | 0.7356 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1750388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750388 -235.01143 -235.01143 46.779105 -65.514669 11.114712 194.73727 -235.01143 0 1750400 -235.01213 -235.01213 -2.3258516 -7.9270704 5.4044107 -4.4548951 -235.01213 0 1750500 -235.01231 -235.01231 -2.6232494 -4.9707736 -2.3618545 -0.53712017 -235.01231 0 1750600 -235.01232 -235.01232 0.12977665 0.25416051 -0.17652258 0.31169204 -235.01232 0 1750700 -235.01232 -235.01232 -0.006620028 -0.091223705 0.015321348 0.056042273 -235.01232 0 1750800 -235.01232 -235.01232 -0.065189097 -0.05782102 -0.088798127 -0.048948142 -235.01232 0 1750900 -235.01232 -235.01232 -0.035076981 -0.13589375 -0.047079718 0.077742525 -235.01232 0 1751000 -235.01232 -235.01232 0.039516927 0.052337515 0.056196445 0.010016822 -235.01232 0 1751100 -235.01232 -235.01232 0.00039272439 -0.0090880269 -0.0093772792 0.019643479 -235.01232 0 1751200 -235.01232 -235.01232 1.8452697e-07 5.6942161e-06 4.1831161e-06 -9.3237514e-06 -235.01232 0 1751300 -235.01232 -235.01232 -8.4868183e-08 -2.8348619e-07 1.3457685e-07 -1.0569521e-07 -235.01232 0 1751391 -235.01232 -235.01232 -6.2630477e-10 -4.3339921e-10 6.1997524e-10 -2.0654903e-09 -235.01232 0 Loop time of 20.8719 on 1 procs for 1003 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 = -235.011432408 -235.012316819 -235.012316819 Force two-norm initial, final = 0.459206 7.82197e-12 Force max component initial, final = 0.425037 4.50803e-12 Final line search alpha, max atom move = 1 4.50803e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 88.39 Neigh | 0.81334 | 0.81334 | 0.81334 | 0.0 | 3.90 Comm | 0.35576 | 0.35576 | 0.35576 | 0.0 | 1.70 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0032811 | 0.0032811 | 0.0032811 | 0.0 | 0.02 Other | | 1.25 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1751391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751391 -234.98645 -234.98645 27.704556 -40.062819 6.5362838 116.6402 -234.98645 0 1751400 -234.9867 -234.9867 -14.787885 2.7359553 -37.882519 -9.2170904 -234.9867 0 1751500 -234.98677 -234.98677 -0.16512443 -0.307412 0.13726383 -0.32522511 -234.98677 0 1751600 -234.98677 -234.98677 -0.46586213 0.052665437 -0.71190253 -0.7383493 -234.98677 0 1751700 -234.98677 -234.98677 -0.047245183 -0.098164508 -0.17405395 0.13048291 -234.98677 0 1751800 -234.98677 -234.98677 -0.01821546 0.0030693201 -0.025902845 -0.031812856 -234.98677 0 1751900 -234.98677 -234.98677 -0.01291506 -0.0085686759 -0.011047381 -0.019129124 -234.98677 0 1752000 -234.98677 -234.98677 -0.0068157797 -0.011493891 -0.011057915 0.0021044676 -234.98677 0 1752100 -234.98677 -234.98677 0.001561894 0.041194714 -0.031148931 -0.0053601004 -234.98677 0 1752200 -234.98677 -234.98677 2.3278601e-06 -2.2281235e-07 1.8201079e-06 5.3862849e-06 -234.98677 0 1752300 -234.98677 -234.98677 8.9882727e-09 2.5716067e-08 6.823174e-09 -5.5744228e-09 -234.98677 0 1752326 -234.98677 -234.98677 1.5593395e-09 -1.7222528e-09 -1.7980368e-10 6.580075e-09 -234.98677 0 Loop time of 19.1374 on 1 procs for 935 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 = -234.986446705 -234.986774943 -234.986774943 Force two-norm initial, final = 0.275773 2.81598e-11 Force max component initial, final = 0.254619 1.43636e-11 Final line search alpha, max atom move = 1 1.43636e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.542 | 17.542 | 17.542 | 0.0 | 91.66 Neigh | 0.31026 | 0.31026 | 0.31026 | 0.0 | 1.62 Comm | 0.34045 | 0.34045 | 0.34045 | 0.0 | 1.78 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.003123 | 0.003123 | 0.003123 | 0.0 | 0.02 Other | | 0.9415 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 1752326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752326 -234.97841 -234.97841 8.9104953 -13.194127 2.2092629 37.71635 -234.97841 0 1752400 -234.97845 -234.97845 0.43804586 0.2640928 0.60848471 0.44156006 -234.97845 0 1752500 -234.97845 -234.97845 0.10501146 0.2398593 0.030213791 0.044961304 -234.97845 0 1752600 -234.97845 -234.97845 0.46732585 1.4901706 -0.93826675 0.85007368 -234.97845 0 1752700 -234.97845 -234.97845 -4.6373921e-05 -0.0034365772 0.014684814 -0.011387359 -234.97845 0 1752800 -234.97845 -234.97845 -0.0019242958 0.012196025 -0.070774216 0.052805304 -234.97845 0 1752900 -234.97845 -234.97845 -0.00034824131 0.0010558436 -0.00074089134 -0.0013596762 -234.97845 0 1752998 -234.97845 -234.97845 0.00045656655 0.00014450267 -2.3168329e-06 0.0012275138 -234.97845 0 Loop time of 13.4282 on 1 procs for 672 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 = -234.978407291 -234.978452294 -234.978452294 Force two-norm initial, final = 0.0899577 3.94153e-06 Force max component initial, final = 0.08234 2.67981e-06 Final line search alpha, max atom move = 1 2.67981e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 91.73 Neigh | 0.043919 | 0.043919 | 0.043919 | 0.0 | 0.33 Comm | 0.26792 | 0.26792 | 0.26792 | 0.0 | 2.00 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.01 Other | | 0.797 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752998 -234.98741 -234.98741 -10.098409 13.39062 -2.7731114 -40.912735 -234.98741 0 1753000 -234.98741 -234.98741 -5.7803386 -8.899713 -7.3168041 -1.1244988 -234.98741 0 1753100 -234.98746 -234.98746 -0.076258985 -0.14978276 0.27636809 -0.35536229 -234.98746 0 1753200 -234.98746 -234.98746 -0.17603355 -0.37595168 -0.54991993 0.39777097 -234.98746 0 1753300 -234.98746 -234.98746 -0.037228263 0.01002234 -0.17851255 0.056805426 -234.98746 0 1753400 -234.98746 -234.98746 -0.001675055 -0.23676928 0.19610547 0.035638647 -234.98746 0 1753500 -234.98746 -234.98746 0.004684137 0.0036572386 0.0053476046 0.0050475679 -234.98746 0 1753600 -234.98746 -234.98746 3.2444152e-05 0.00022313413 -0.00036970644 0.00024390476 -234.98746 0 1753603 -234.98746 -234.98746 -8.0923084e-05 -0.00022544849 -7.6054863e-05 5.8734105e-05 -234.98746 0 Loop time of 12.1768 on 1 procs for 605 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 = -234.987408915 -234.98745956 -234.98745956 Force two-norm initial, final = 0.096826 5.65842e-07 Force max component initial, final = 0.0893207 4.92176e-07 Final line search alpha, max atom move = 1 4.92176e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 91.84 Neigh | 0.21647 | 0.21647 | 0.21647 | 0.0 | 1.78 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 1.48 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.15 Other | | 0.579 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 1753603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753603 -235.01333 -235.01333 -28.952913 38.984667 -7.3683179 -118.47509 -235.01333 0 1753700 -235.01367 -235.01367 0.031790928 1.6736853 0.71435297 -2.2926655 -235.01367 0 1753800 -235.01367 -235.01367 -0.18960616 0.31322039 -0.50456722 -0.37747167 -235.01367 0 1753900 -235.01367 -235.01367 -0.118053 -0.23580279 -0.090579091 -0.027777123 -235.01367 0 1754000 -235.01367 -235.01367 0.025422776 -0.14943999 0.22527699 0.0004313233 -235.01367 0 1754100 -235.01367 -235.01367 0.011353988 0.0029200951 0.020060701 0.011081169 -235.01367 0 1754200 -235.01367 -235.01367 0.039014817 0.010273063 0.099313409 0.0074579787 -235.01367 0 1754300 -235.01367 -235.01367 0.0026170466 0.0052807686 0.0032225896 -0.00065221826 -235.01367 0 1754400 -235.01367 -235.01367 -1.0489835e-05 -1.9178776e-05 1.4427246e-06 -1.3733454e-05 -235.01367 0 1754500 -235.01367 -235.01367 -2.718806e-08 4.8531591e-08 -2.5495492e-07 1.2485915e-07 -235.01367 0 1754600 -235.01367 -235.01367 1.4275587e-08 2.4392906e-08 7.2687572e-09 1.1165097e-08 -235.01367 0 1754700 -235.01367 -235.01367 1.4919272e-09 3.1206784e-09 3.1879391e-11 1.3232237e-09 -235.01367 0 1754750 -235.01367 -235.01367 -2.1172771e-10 -1.9014823e-10 -3.0475407e-10 -1.4028083e-10 -235.01367 0 Loop time of 23.0263 on 1 procs for 1147 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 = -235.01332723 -235.01366904 -235.01366904 Force two-norm initial, final = 0.278876 1.47044e-12 Force max component initial, final = 0.258646 6.65272e-13 Final line search alpha, max atom move = 1 6.65272e-13 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 91.52 Neigh | 0.21825 | 0.21825 | 0.21825 | 0.0 | 0.95 Comm | 0.58742 | 0.58742 | 0.58742 | 0.0 | 2.55 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.019483 | 0.019483 | 0.019483 | 0.0 | 0.08 Other | | 1.126 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1754750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754750 -235.05581 -235.05581 -45.478017 64.025814 -10.528949 -189.93091 -235.05581 0 1754800 -235.05667 -235.05667 -4.4672243 -23.104091 -4.2177652 13.920184 -235.05667 0 1754900 -235.0567 -235.0567 -1.2906308 -0.81507495 -0.4474599 -2.6093576 -235.0567 0 1755000 -235.0567 -235.0567 -0.15912006 0.029329576 0.27647858 -0.78316833 -235.0567 0 1755100 -235.0567 -235.0567 0.24000878 0.27918388 0.4170712 0.023771253 -235.0567 0 1755200 -235.0567 -235.0567 -0.0097628663 -0.013265516 0.047342621 -0.063365704 -235.0567 0 1755300 -235.0567 -235.0567 0.043737777 0.093443841 -0.0099374835 0.047706974 -235.0567 0 1755400 -235.0567 -235.0567 -0.0017969857 -0.012752751 0.0084538063 -0.0010920123 -235.0567 0 1755500 -235.0567 -235.0567 -0.010221864 -0.0085095295 -0.011185495 -0.010970567 -235.0567 0 1755600 -235.0567 -235.0567 -1.5685623e-06 3.8720927e-05 1.6206835e-05 -5.9633449e-05 -235.0567 0 1755610 -235.0567 -235.0567 -3.7729825e-07 -7.6035398e-07 -6.7919962e-07 3.0765883e-07 -235.0567 0 Loop time of 17.6696 on 1 procs for 860 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 = -235.055814103 -235.056700056 -235.056700056 Force two-norm initial, final = 0.447959 6.96175e-09 Force max component initial, final = 0.414605 1.65942e-09 Final line search alpha, max atom move = 1 1.65942e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.745 | 15.745 | 15.745 | 0.0 | 89.11 Neigh | 0.54609 | 0.54609 | 0.54609 | 0.0 | 3.09 Comm | 0.40906 | 0.40906 | 0.40906 | 0.0 | 2.32 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.018845 | 0.018845 | 0.018845 | 0.0 | 0.11 Other | | 0.9504 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1755610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755610 -235.11418 -235.11418 -62.338316 84.952536 -13.733016 -258.23447 -235.11418 0 1755700 -235.11579 -235.11579 -3.6134782 -3.83736 -7.0731286 0.070054108 -235.11579 0 1755800 -235.11582 -235.11582 0.070126022 0.33672456 -0.162189 0.035842499 -235.11582 0 1755900 -235.11582 -235.11582 -0.041711089 0.57862212 -0.58576269 -0.11799269 -235.11582 0 1756000 -235.11582 -235.11582 -0.20820912 -0.65122834 0.044246786 -0.017645809 -235.11582 0 1756100 -235.11582 -235.11582 -0.016715164 0.0011638893 -0.018450361 -0.03285902 -235.11582 0 1756200 -235.11582 -235.11582 -7.173037e-05 0.0031302726 0.00085680649 -0.0042022702 -235.11582 0 1756300 -235.11582 -235.11582 0.00050333849 0.00094621214 0.00063756459 -7.3761249e-05 -235.11582 0 1756400 -235.11582 -235.11582 2.1939995e-06 1.3798681e-05 -8.795138e-06 1.5784559e-06 -235.11582 0 1756500 -235.11582 -235.11582 -9.5080007e-10 -7.7015523e-10 -2.3421664e-09 2.5992147e-10 -235.11582 0 1756576 -235.11582 -235.11582 5.5396522e-09 -2.7109983e-09 5.8809633e-09 1.3448992e-08 -235.11582 0 Loop time of 20.2184 on 1 procs for 966 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 = -235.114179475 -235.115823747 -235.115823747 Force two-norm initial, final = 0.607425 3.66519e-11 Force max component initial, final = 0.563622 2.93552e-11 Final line search alpha, max atom move = 1 2.93552e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.879 | 17.879 | 17.879 | 0.0 | 88.43 Neigh | 0.93731 | 0.93731 | 0.93731 | 0.0 | 4.64 Comm | 0.38462 | 0.38462 | 0.38462 | 0.0 | 1.90 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0029104 | 0.0029104 | 0.0029104 | 0.0 | 0.01 Other | | 1.014 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756576 -235.18722 -235.18722 -76.860324 103.24505 -16.939541 -316.88648 -235.18722 0 1756600 -235.18951 -235.18951 -49.499036 -20.240226 -70.202897 -58.053985 -235.18951 0 1756700 -235.18974 -235.18974 1.5885923 1.6417164 5.3271823 -2.2031219 -235.18974 0 1756800 -235.18975 -235.18975 0.37865592 0.45606122 -0.029512116 0.70941866 -235.18975 0 1756900 -235.18975 -235.18975 -0.32979511 -1.6046986 -0.16913471 0.78444798 -235.18975 0 1757000 -235.18975 -235.18975 -0.040706595 -0.039860554 0.063232877 -0.14549211 -235.18975 0 1757100 -235.18975 -235.18975 0.0041534282 -0.045759321 0.038280883 0.019938723 -235.18975 0 1757200 -235.18975 -235.18975 -0.049899364 -0.050103878 -0.062978957 -0.036615257 -235.18975 0 1757300 -235.18975 -235.18975 0.0026662163 0.0072328672 -0.00027578702 0.0010415688 -235.18975 0 1757400 -235.18975 -235.18975 -2.8617347e-05 5.014115e-05 -4.3323203e-05 -9.2669989e-05 -235.18975 0 1757500 -235.18975 -235.18975 -1.2896386e-07 -1.9441087e-07 -5.5340271e-08 -1.3714044e-07 -235.18975 0 1757587 -235.18975 -235.18975 -1.111701e-09 -3.4736054e-10 -2.2486977e-10 -2.7628727e-09 -235.18975 0 Loop time of 20.5919 on 1 procs for 1011 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 = -235.187216761 -235.18974678 -235.18974678 Force two-norm initial, final = 0.744835 7.39509e-12 Force max component initial, final = 0.691496 6.02943e-12 Final line search alpha, max atom move = 1 6.02943e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.421 | 18.421 | 18.421 | 0.0 | 89.46 Neigh | 0.52782 | 0.52782 | 0.52782 | 0.0 | 2.56 Comm | 0.47107 | 0.47107 | 0.47107 | 0.0 | 2.29 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.002996 | 0.002996 | 0.002996 | 0.0 | 0.01 Other | | 1.169 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757587 -235.273 -235.273 -88.537886 117.5877 -17.941585 -365.25977 -235.273 0 1757600 -235.27578 -235.27578 -3.1773387 -8.3099735 0.36841001 -1.5904527 -235.27578 0 1757700 -235.27641 -235.27641 -1.5278098 0.58216228 0.82639745 -5.9919892 -235.27641 0 1757800 -235.27643 -235.27643 -0.31230292 -0.22126344 -0.76141142 0.04576609 -235.27643 0 1757900 -235.27643 -235.27643 0.45080719 0.33790438 0.44947156 0.56504564 -235.27643 0 1758000 -235.27643 -235.27643 0.049891173 0.3769282 -0.069460706 -0.15779398 -235.27643 0 1758100 -235.27643 -235.27643 -0.083623167 0.29718629 -0.23475781 -0.31329798 -235.27643 0 1758200 -235.27643 -235.27643 0.17335448 0.25270566 0.12759552 0.13976225 -235.27643 0 1758300 -235.27643 -235.27643 0.0065808301 0.083976915 -0.092327535 0.02809311 -235.27643 0 1758400 -235.27643 -235.27643 6.022097e-05 5.848544e-05 7.2061807e-05 5.0115663e-05 -235.27643 0 1758500 -235.27643 -235.27643 1.3768752e-07 8.6296753e-08 -1.0694052e-06 1.396171e-06 -235.27643 0 1758600 -235.27643 -235.27643 -3.7285414e-09 -2.3280079e-09 -7.3414421e-09 -1.5161742e-09 -235.27643 0 1758650 -235.27643 -235.27643 7.3495297e-09 1.3517205e-08 -6.2815634e-09 1.4812947e-08 -235.27643 0 Loop time of 21.6995 on 1 procs for 1063 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 = -235.272995706 -235.276429684 -235.276429684 Force two-norm initial, final = 0.857499 4.61769e-11 Force max component initial, final = 0.796857 3.23191e-11 Final line search alpha, max atom move = 1 3.23191e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 88.15 Neigh | 0.69169 | 0.69169 | 0.69169 | 0.0 | 3.19 Comm | 0.45998 | 0.45998 | 0.45998 | 0.0 | 2.12 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.00 Modify | 0.0029724 | 0.0029724 | 0.0029724 | 0.0 | 0.01 Other | | 1.416 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 91 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 : 1758650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758650 -235.36867 -235.36867 -97.313167 125.55906 -17.996505 -399.50205 -235.36867 0 1758700 -235.37268 -235.37268 6.6675752 -9.4672566 26.499388 2.9705946 -235.37268 0 1758800 -235.37286 -235.37286 1.5155932 0.71411329 3.1403228 0.69234357 -235.37286 0 1758900 -235.37286 -235.37286 0.040255219 0.1452329 0.021105158 -0.045572395 -235.37286 0 1759000 -235.37286 -235.37286 0.046221551 0.063380548 0.037178945 0.038105161 -235.37286 0 1759100 -235.37286 -235.37286 -0.0010793199 -0.18944678 0.0023346963 0.18387413 -235.37286 0 1759200 -235.37286 -235.37286 0.021923385 0.025626269 0.02102416 0.019119726 -235.37286 0 1759300 -235.37287 -235.37287 0.0064451171 0.014915087 0.015203768 -0.010783504 -235.37287 0 1759400 -235.37287 -235.37287 0.0080451929 0.020367787 0.00062572542 0.0031420664 -235.37287 0 1759492 -235.37287 -235.37287 0.0037017644 0.0027040605 0.0022412887 0.0061599442 -235.37287 0 Loop time of 17.4605 on 1 procs for 842 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 = -235.368669077 -235.372865024 -235.372865024 Force two-norm initial, final = 0.935839 1.56691e-05 Force max component initial, final = 0.871316 1.34364e-05 Final line search alpha, max atom move = 1 1.34364e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 88.16 Neigh | 0.63283 | 0.63283 | 0.63283 | 0.0 | 3.62 Comm | 0.39934 | 0.39934 | 0.39934 | 0.0 | 2.29 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0023875 | 0.0023875 | 0.0023875 | 0.0 | 0.01 Other | | 1.033 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1759492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759492 -235.47006 -235.47006 -101.81341 125.80882 -15.300909 -415.94815 -235.47006 0 1759500 -235.47315 -235.47315 -13.830883 -16.860237 1.0756949 -25.708108 -235.47315 0 1759600 -235.47468 -235.47468 -2.9671266 -4.2903989 -7.4807678 2.8697867 -235.47468 0 1759700 -235.4747 -235.4747 0.35501091 1.0011379 -0.89556986 0.95946466 -235.4747 0 1759800 -235.4747 -235.4747 0.083166403 -0.30128716 0.58002783 -0.029241466 -235.4747 0 1759900 -235.4747 -235.4747 0.025602383 0.0095986475 0.077850742 -0.010642241 -235.4747 0 1760000 -235.4747 -235.4747 0.0047248267 0.0047925537 -0.0094341151 0.018816042 -235.4747 0 1760100 -235.4747 -235.4747 0.077266941 -0.011835599 0.090189902 0.15344652 -235.4747 0 1760200 -235.4747 -235.4747 -0.00073726536 -0.0076470475 -2.8971064e-05 0.0054642225 -235.4747 0 1760253 -235.4747 -235.4747 0.0028033516 0.010801226 5.5691531e-05 -0.0024468626 -235.4747 0 Loop time of 15.9356 on 1 procs for 761 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 = -235.470059863 -235.474696129 -235.474696129 Force two-norm initial, final = 0.971007 2.65254e-05 Force max component initial, final = 0.906909 2.35378e-05 Final line search alpha, max atom move = 1 2.35378e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.999 | 13.999 | 13.999 | 0.0 | 87.85 Neigh | 0.81804 | 0.81804 | 0.81804 | 0.0 | 5.13 Comm | 0.33299 | 0.33299 | 0.33299 | 0.0 | 2.09 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.12 Other | | 0.7669 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 107 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760253 -235.57151 -235.57151 -99.4632 117.89015 -9.8343573 -406.44539 -235.57151 0 1760300 -235.57584 -235.57584 -4.0151359 4.9328457 -10.397069 -6.5811847 -235.57584 0 1760400 -235.57605 -235.57605 1.0669466 4.0754724 -10.577644 9.7030111 -235.57605 0 1760500 -235.57606 -235.57606 0.58723116 1.4786992 -0.99197791 1.2749722 -235.57606 0 1760600 -235.57606 -235.57606 -0.099860289 6.9505043e-07 -0.1945911 -0.10499047 -235.57606 0 1760700 -235.57606 -235.57606 -2.7652609e-05 -0.0019409149 0.0020874103 -0.00022945326 -235.57606 0 1760800 -235.57606 -235.57606 4.2764942e-05 4.7396658e-05 4.3572192e-05 3.7325977e-05 -235.57606 0 1760900 -235.57606 -235.57606 3.4790098e-06 5.3182293e-06 1.217264e-06 3.9015361e-06 -235.57606 0 1761000 -235.57606 -235.57606 3.7860457e-08 7.3280864e-08 2.4072521e-07 -2.004247e-07 -235.57606 0 1761100 -235.57606 -235.57606 6.272299e-08 5.1416201e-08 9.0586811e-08 4.6165957e-08 -235.57606 0 1761198 -235.57606 -235.57606 4.7833733e-09 6.6181878e-09 7.9746324e-09 -2.4270028e-10 -235.57606 0 Loop time of 19.3282 on 1 procs for 945 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 = -235.571511511 -235.576059266 -235.576059266 Force two-norm initial, final = 0.945774 2.281e-11 Force max component initial, final = 0.885917 1.73785e-11 Final line search alpha, max atom move = 1 1.73785e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.098 | 17.098 | 17.098 | 0.0 | 88.46 Neigh | 0.65006 | 0.65006 | 0.65006 | 0.0 | 3.36 Comm | 0.34899 | 0.34899 | 0.34899 | 0.0 | 1.81 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0025795 | 0.0025795 | 0.0025795 | 0.0 | 0.01 Other | | 1.228 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1761198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761198 -235.6658 -235.6658 -91.4734 98.094972 -1.6293911 -370.88578 -235.6658 0 1761200 -235.66604 -235.66604 -46.579693 -69.017078 -62.926845 -7.7951566 -235.66604 0 1761300 -235.66965 -235.66965 0.26151048 7.1636371 5.7856584 -12.164764 -235.66965 0 1761400 -235.66966 -235.66966 -0.0055784242 -0.23217172 0.58523295 -0.3697965 -235.66966 0 1761500 -235.66966 -235.66966 -0.30874773 -0.27700166 -0.31932598 -0.32991555 -235.66966 0 1761600 -235.66966 -235.66966 -0.047770746 -0.33015908 0.12598275 0.060864098 -235.66966 0 1761700 -235.66966 -235.66966 0.010678505 0.04955176 -0.024501143 0.0069848978 -235.66966 0 1761800 -235.66966 -235.66966 -0.026685961 -0.059571331 -0.0036231849 -0.016863368 -235.66966 0 1761900 -235.66966 -235.66966 0.0044092404 0.0018284808 0.0073622489 0.0040369916 -235.66966 0 1761994 -235.66966 -235.66966 5.6474946e-05 4.5485447e-05 6.914443e-05 5.4794962e-05 -235.66966 0 Loop time of 16.5836 on 1 procs for 796 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 = -235.66580001 -235.669664259 -235.669664259 Force two-norm initial, final = 0.857635 6.34779e-07 Force max component initial, final = 0.808173 1.56688e-07 Final line search alpha, max atom move = 1 1.56688e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 87.51 Neigh | 0.78414 | 0.78414 | 0.78414 | 0.0 | 4.73 Comm | 0.44972 | 0.44972 | 0.44972 | 0.0 | 2.71 Output | 0.016641 | 0.016641 | 0.016641 | 0.0 | 0.10 Modify | 0.0021646 | 0.0021646 | 0.0021646 | 0.0 | 0.01 Other | | 0.8182 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761994 -235.74471 -235.74471 -76.033756 67.715535 10.134116 -305.95092 -235.74471 0 1762000 -235.74646 -235.74646 -16.494278 15.550493 -72.065529 7.032201 -235.74646 0 1762100 -235.74733 -235.74733 -1.1327337 -2.7347941 1.905392 -2.568799 -235.74733 0 1762200 -235.74738 -235.74738 0.95901748 0.79282398 2.3742743 -0.29004581 -235.74738 0 1762300 -235.74738 -235.74738 0.37629886 -0.98195689 1.4087313 0.70212215 -235.74738 0 1762400 -235.74738 -235.74738 -0.076839146 -0.092577879 -0.085603456 -0.052336103 -235.74738 0 1762500 -235.74738 -235.74738 -0.0090329472 0.023510353 -0.048160603 -0.0024485912 -235.74738 0 1762600 -235.74738 -235.74738 -0.0022201255 0.0079303218 0.0033838991 -0.017974597 -235.74738 0 1762616 -235.74738 -235.74738 -0.001444094 0.0084923411 -0.0016630823 -0.011161541 -235.74738 0 Loop time of 13.1561 on 1 procs for 622 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 = -235.744711016 -235.747380197 -235.747380197 Force two-norm initial, final = 0.701391 3.58643e-05 Force max component initial, final = 0.666505 2.43184e-05 Final line search alpha, max atom move = 1 2.43184e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.035 | 11.035 | 11.035 | 0.0 | 83.88 Neigh | 0.90339 | 0.90339 | 0.90339 | 0.0 | 6.87 Comm | 0.40934 | 0.40934 | 0.40934 | 0.0 | 3.11 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.14 Other | | 0.7901 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762616 -235.80021 -235.80021 -53.162906 28.128357 24.557028 -212.1741 -235.80021 0 1762700 -235.80149 -235.80149 -4.5473731 -7.7658233 -4.3535677 -1.5227284 -235.80149 0 1762800 -235.80152 -235.80152 -0.24412935 0.11707894 0.25974086 -1.1092078 -235.80152 0 1762900 -235.80152 -235.80152 -0.22249758 -0.22883379 -0.29714874 -0.1415102 -235.80152 0 1763000 -235.80152 -235.80152 -0.1043588 -0.16311926 -0.15000695 4.9799608e-05 -235.80152 0 1763100 -235.80152 -235.80152 -0.024673814 -0.024940401 -0.056995647 0.007914605 -235.80152 0 1763200 -235.80152 -235.80152 0.028525574 0.076108739 0.024205781 -0.014737796 -235.80152 0 1763300 -235.80152 -235.80152 -0.0091205783 0.0038285517 -0.003564352 -0.027625935 -235.80152 0 1763400 -235.80152 -235.80152 -9.0094618e-06 -8.7001093e-05 -3.5099362e-05 9.507207e-05 -235.80152 0 1763500 -235.80152 -235.80152 -9.3749133e-07 -1.8894341e-06 -2.6432684e-06 1.7202285e-06 -235.80152 0 1763600 -235.80152 -235.80152 -1.0679742e-08 -1.2979367e-08 3.2354311e-09 -2.2295291e-08 -235.80152 0 1763645 -235.80152 -235.80152 9.9332488e-10 1.3340888e-09 1.6880386e-09 -4.2152719e-11 -235.80152 0 Loop time of 21.1729 on 1 procs for 1029 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 = -235.800212738 -235.801522015 -235.801522015 Force two-norm initial, final = 0.482514 8.06653e-12 Force max component initial, final = 0.462119 3.67603e-12 Final line search alpha, max atom move = 1 3.67603e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.937 | 18.937 | 18.937 | 0.0 | 89.44 Neigh | 0.60522 | 0.60522 | 0.60522 | 0.0 | 2.86 Comm | 0.55073 | 0.55073 | 0.55073 | 0.0 | 2.60 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.0035141 | 0.0035141 | 0.0035141 | 0.0 | 0.02 Other | | 1.076 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1763645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763645 -235.82632 -235.82632 -25.034532 -18.016051 40.900956 -97.988502 -235.82632 0 1763700 -235.82661 -235.82661 -1.4580828 -1.2776402 -4.9374335 1.8408252 -235.82661 0 1763800 -235.82662 -235.82662 0.45576365 1.9617697 1.291491 -1.8859698 -235.82662 0 1763900 -235.82663 -235.82663 -0.37839178 -0.042518335 -0.014615427 -1.0780416 -235.82663 0 1764000 -235.82663 -235.82663 0.54154881 0.46415015 0.46337223 0.69712404 -235.82663 0 1764100 -235.82663 -235.82663 0.74359647 -0.14812828 1.4537857 0.92513197 -235.82663 0 1764200 -235.82663 -235.82663 -0.11604497 -0.096396244 -0.22494545 -0.026793215 -235.82663 0 1764300 -235.82663 -235.82663 -0.020989195 0.009931669 0.0027424909 -0.075641745 -235.82663 0 1764400 -235.82663 -235.82663 -0.037070979 -0.022614493 -0.04296957 -0.045628875 -235.82663 0 1764500 -235.82663 -235.82663 -2.4567895e-05 0.00030422888 -0.0001663962 -0.00021153636 -235.82663 0 1764600 -235.82663 -235.82663 -5.6696101e-07 2.2852196e-06 -1.3370639e-06 -2.6490387e-06 -235.82663 0 1764607 -235.82663 -235.82663 2.60203e-06 2.7108521e-06 3.0083965e-06 2.0868415e-06 -235.82663 0 Loop time of 19.5878 on 1 procs for 962 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 = -235.826319506 -235.826628562 -235.826628562 Force two-norm initial, final = 0.240874 1.01798e-08 Force max component initial, final = 0.213391 6.55062e-09 Final line search alpha, max atom move = 1 6.55062e-09 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.777 | 17.777 | 17.777 | 0.0 | 90.76 Neigh | 0.38514 | 0.38514 | 0.38514 | 0.0 | 1.97 Comm | 0.40937 | 0.40937 | 0.40937 | 0.0 | 2.09 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0031214 | 0.0031214 | 0.0031214 | 0.0 | 0.02 Other | | 1.012 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1764607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764607 -235.82094 -235.82094 5.6727048 -64.194874 56.83523 24.377758 -235.82094 0 1764700 -235.821 -235.821 -0.17038897 -1.3247906 0.85051293 -0.036889283 -235.821 0 1764800 -235.821 -235.821 0.0028601784 -0.091149105 0.64088249 -0.54115285 -235.821 0 1764900 -235.821 -235.821 -0.41063668 -0.41886889 -0.78859482 -0.024446323 -235.821 0 1765000 -235.821 -235.821 -0.24008876 -0.99925269 -0.018679329 0.29766573 -235.821 0 1765100 -235.821 -235.821 -0.23544595 -0.24543836 -0.35904875 -0.10185075 -235.821 0 1765200 -235.821 -235.821 0.12235652 0.16993994 0.072539048 0.12459058 -235.821 0 1765300 -235.821 -235.821 0.064668036 0.046919149 0.11702624 0.030058721 -235.821 0 1765400 -235.821 -235.821 -0.02699501 -0.037101244 -0.038506388 -0.0053773992 -235.821 0 1765500 -235.821 -235.821 -0.025530105 -0.040940343 0.0062645638 -0.041914536 -235.821 0 1765600 -235.821 -235.821 -0.016819873 0.0027417969 -0.035887056 -0.017314359 -235.821 0 1765700 -235.821 -235.821 0.011533637 0.0060669964 0.016317497 0.012216419 -235.821 0 1765800 -235.821 -235.821 -0.00036379256 -0.0011577767 -0.00052051782 0.00058691682 -235.821 0 1765900 -235.821 -235.821 -0.00014870379 0.0011070142 -0.00063726151 -0.00091586401 -235.821 0 1766000 -235.821 -235.821 -8.2138593e-05 -0.00036410255 0.00014145916 -2.3772387e-05 -235.821 0 1766100 -235.821 -235.821 7.3197483e-09 4.7752661e-09 1.1216673e-08 5.9673056e-09 -235.821 0 1766200 -235.821 -235.821 -6.7365437e-10 -1.1219235e-09 -2.9106701e-09 2.0116305e-09 -235.821 0 1766293 -235.821 -235.821 -1.9347655e-10 -1.5188975e-09 -1.3152222e-09 2.2536901e-09 -235.821 0 Loop time of 33.986 on 1 procs for 1686 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 = -235.820938509 -235.821002708 -235.821002708 Force two-norm initial, final = 0.195356 6.86677e-12 Force max component initial, final = 0.139789 4.90751e-12 Final line search alpha, max atom move = 1 4.90751e-12 Iterations, force evaluations = 1686 3372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.431 | 31.431 | 31.431 | 0.0 | 92.48 Neigh | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.32 Comm | 0.68356 | 0.68356 | 0.68356 | 0.0 | 2.01 Output | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.00 Modify | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.06 Other | | 1.74 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766293 -235.78665 -235.78665 34.379283 -105.15816 69.465322 138.83069 -235.78665 0 1766300 -235.78705 -235.78705 4.871062 9.3542613 7.7062546 -2.4473299 -235.78705 0 1766400 -235.78723 -235.78723 -0.11801333 -0.014445961 -0.058525173 -0.28106886 -235.78723 0 1766500 -235.78724 -235.78724 0.49750446 0.82847123 0.39996808 0.26407407 -235.78724 0 1766600 -235.78724 -235.78724 -0.0035301945 -0.0020804899 -0.014053405 0.0055433115 -235.78724 0 1766700 -235.78724 -235.78724 0.00016195956 0.0002859756 3.7363508e-05 0.00016253956 -235.78724 0 1766773 -235.78724 -235.78724 -1.4157808e-06 -1.5512769e-06 -1.6726126e-06 -1.023453e-06 -235.78724 0 Loop time of 9.95149 on 1 procs for 480 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 = -235.786652206 -235.787237415 -235.787237415 Force two-norm initial, final = 0.41508 5.69983e-09 Force max component initial, final = 0.302318 3.64211e-09 Final line search alpha, max atom move = 1 3.64211e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9696 | 8.9696 | 8.9696 | 0.0 | 90.13 Neigh | 0.33375 | 0.33375 | 0.33375 | 0.0 | 3.35 Comm | 0.17895 | 0.17895 | 0.17895 | 0.0 | 1.80 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.017895 | 0.017895 | 0.017895 | 0.0 | 0.18 Other | | 0.451 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1766773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766773 -235.72987 -235.72987 57.341619 -137.50087 77.850711 231.67501 -235.72987 0 1766800 -235.73122 -235.73122 -6.4222046 -11.000676 -21.275703 13.009765 -235.73122 0 1766900 -235.73136 -235.73136 3.3111971 0.97038774 1.0346058 7.9285977 -235.73136 0 1767000 -235.73137 -235.73137 0.057085622 0.21799659 0.21083026 -0.25756998 -235.73137 0 1767100 -235.73137 -235.73137 -0.21601815 0.0422069 -0.17744669 -0.51281465 -235.73137 0 1767200 -235.73137 -235.73137 -0.0078613575 -0.015313166 -0.14185524 0.13358433 -235.73137 0 1767300 -235.73137 -235.73137 -0.071760179 -0.10555932 -0.053908421 -0.055812793 -235.73137 0 1767400 -235.73137 -235.73137 0.0048069961 -0.0083262203 0.022163517 0.00058369131 -235.73137 0 1767500 -235.73137 -235.73137 -0.0025583893 -0.0076813278 -0.0050330479 0.0050392078 -235.73137 0 1767600 -235.73137 -235.73137 -0.00017663394 0.0020869249 -0.002493576 -0.00012325078 -235.73137 0 1767700 -235.73137 -235.73137 -1.650514e-06 6.5354415e-06 -8.4121581e-06 -3.0748253e-06 -235.73137 0 1767800 -235.73137 -235.73137 -6.2747934e-10 4.6196153e-10 -4.1992247e-09 1.8548252e-09 -235.73137 0 1767854 -235.73137 -235.73137 -9.5425702e-09 4.1976862e-09 -4.565409e-08 1.2828694e-08 -235.73137 0 Loop time of 22.1528 on 1 procs for 1081 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 = -235.72986963 -235.731370215 -235.731370215 Force two-norm initial, final = 0.622815 1.03873e-10 Force max component initial, final = 0.50454 9.94243e-11 Final line search alpha, max atom move = 1 9.94243e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.677 | 19.677 | 19.677 | 0.0 | 88.82 Neigh | 0.63434 | 0.63434 | 0.63434 | 0.0 | 2.86 Comm | 0.68325 | 0.68325 | 0.68325 | 0.0 | 3.08 Output | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.00 Modify | 0.0034082 | 0.0034082 | 0.0034082 | 0.0 | 0.02 Other | | 1.154 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1767854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767854 -235.65887 -235.65887 72.397012 -156.43517 79.729779 293.89642 -235.65887 0 1767900 -235.6611 -235.6611 5.4674958 -6.298823 13.193033 9.5082778 -235.6611 0 1768000 -235.66119 -235.66119 0.095429974 0.46089412 0.6396723 -0.8142765 -235.66119 0 1768100 -235.6612 -235.6612 -0.13165335 0.1930493 0.57751024 -1.1655196 -235.6612 0 1768200 -235.6612 -235.6612 0.0040496724 0.0075233982 0.0084843374 -0.0038587184 -235.6612 0 1768300 -235.6612 -235.6612 -0.00043474589 0.023109418 -0.0008303153 -0.02358334 -235.6612 0 1768400 -235.6612 -235.6612 0.0014326333 0.0010147778 0.0014144249 0.0018686971 -235.6612 0 1768500 -235.6612 -235.6612 -4.1367317e-05 0.00081882758 -0.00051167709 -0.00043125244 -235.6612 0 1768600 -235.6612 -235.6612 -5.3241844e-06 0.0001532351 -7.11423e-05 -9.8065351e-05 -235.6612 0 1768689 -235.6612 -235.6612 1.5469958e-08 1.9752036e-08 1.0195553e-08 1.6462286e-08 -235.6612 0 Loop time of 17.2756 on 1 procs for 835 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 = -235.658872945 -235.661199676 -235.661199676 Force two-norm initial, final = 0.761395 6.40833e-11 Force max component initial, final = 0.640139 4.30423e-11 Final line search alpha, max atom move = 1 4.30423e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.487 | 15.487 | 15.487 | 0.0 | 89.65 Neigh | 0.59136 | 0.59136 | 0.59136 | 0.0 | 3.42 Comm | 0.43044 | 0.43044 | 0.43044 | 0.0 | 2.49 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0026224 | 0.0026224 | 0.0026224 | 0.0 | 0.02 Other | | 0.7639 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1768689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768689 -235.71638 -235.71638 -56.37646 -1.5941244 56.28241 -223.81766 -235.71638 0 1768700 -235.71749 -235.71749 -6.5072852 -9.8075425 4.3992898 -14.113603 -235.71749 0 1768800 -235.71776 -235.71776 -1.2123562 2.421232 -0.54168638 -5.5166143 -235.71776 0 1768900 -235.71778 -235.71778 -0.044483508 1.7488681 -1.1293358 -0.75298281 -235.71778 0 1769000 -235.71778 -235.71778 0.51986508 0.60651983 -0.33016004 1.2832355 -235.71778 0 1769100 -235.71778 -235.71778 0.056173003 0.052594716 0.048095178 0.067829115 -235.71778 0 1769200 -235.71778 -235.71778 -0.026049376 -0.0036928704 -0.017357376 -0.057097883 -235.71778 0 1769300 -235.71778 -235.71778 0.0063841163 -0.051978664 0.025685572 0.045445441 -235.71778 0 1769400 -235.71778 -235.71778 -0.0025620253 0.00031492567 -0.0018244707 -0.0061765309 -235.71778 0 1769440 -235.71778 -235.71778 0.0027259743 0.0065352049 0.0031297348 -0.001487017 -235.71778 0 Loop time of 15.8391 on 1 procs for 751 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 = -235.716383026 -235.717778634 -235.717778634 Force two-norm initial, final = 0.516096 3.49879e-05 Force max component initial, final = 0.487592 1.42349e-05 Final line search alpha, max atom move = 1 1.42349e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 87.94 Neigh | 0.79227 | 0.79227 | 0.79227 | 0.0 | 5.00 Comm | 0.2727 | 0.2727 | 0.2727 | 0.0 | 1.72 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0024509 | 0.0024509 | 0.0024509 | 0.0 | 0.02 Other | | 0.8419 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 120 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 : 1769440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769440 -235.64533 -235.64533 72.601346 -168.60889 92.689329 293.7236 -235.64533 0 1769500 -235.64756 -235.64756 -11.695009 -1.3260643 -5.2080532 -28.550909 -235.64756 0 1769600 -235.64765 -235.64765 0.22714709 1.332306 0.08410614 -0.73497086 -235.64765 0 1769700 -235.64765 -235.64765 0.67054928 0.80284397 0.53717055 0.67163332 -235.64765 0 1769800 -235.64765 -235.64765 -0.22788749 -0.4161001 0.26143388 -0.52899627 -235.64765 0 1769900 -235.64765 -235.64765 -0.062385798 -0.1673897 -0.0058366171 -0.01393108 -235.64765 0 1770000 -235.64765 -235.64765 -0.10868465 -0.26444292 -0.06648073 0.0048697045 -235.64765 0 1770100 -235.64765 -235.64765 -0.0098325118 -0.0013689378 -0.056676813 0.028548215 -235.64765 0 1770200 -235.64765 -235.64765 -0.0044405218 -0.021667283 -0.0029238634 0.011269581 -235.64765 0 1770300 -235.64765 -235.64765 0.0088249208 0.0064655285 0.0052825571 0.014726677 -235.64765 0 1770400 -235.64765 -235.64765 -0.00099400832 -0.0013984262 -0.00032950512 -0.0012540937 -235.64765 0 1770500 -235.64765 -235.64765 -5.3791608e-07 -5.7328754e-06 -6.5177512e-06 1.0636878e-05 -235.64765 0 1770600 -235.64765 -235.64765 -1.2742274e-08 8.4109471e-09 -7.8714955e-09 -3.8766275e-08 -235.64765 0 1770700 -235.64765 -235.64765 8.0945635e-10 -7.0457476e-09 -1.2402723e-09 1.0714389e-08 -235.64765 0 1770724 -235.64765 -235.64765 3.7432979e-10 -3.0445356e-10 1.5721187e-09 -1.4467572e-10 -235.64765 0 Loop time of 26.0827 on 1 procs for 1284 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 = -235.64533039 -235.647648324 -235.647648324 Force two-norm initial, final = 0.780084 4.88971e-12 Force max component initial, final = 0.639785 3.42446e-12 Final line search alpha, max atom move = 1 3.42446e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.549 | 23.549 | 23.549 | 0.0 | 90.29 Neigh | 0.56706 | 0.56706 | 0.56706 | 0.0 | 2.17 Comm | 0.60877 | 0.60877 | 0.60877 | 0.0 | 2.33 Output | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.00 Modify | 0.053216 | 0.053216 | 0.053216 | 0.0 | 0.20 Other | | 1.304 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1770724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770724 -235.57382 -235.57382 74.411081 -162.48646 84.700877 301.01882 -235.57382 0 1770800 -235.57617 -235.57617 3.0769204 2.3856836 -7.5701659 14.415244 -235.57617 0 1770900 -235.5762 -235.5762 0.99729832 0.25552471 2.7249672 0.011403061 -235.5762 0 1771000 -235.57621 -235.57621 0.9308626 0.39662865 1.678667 0.71729219 -235.57621 0 1771100 -235.57621 -235.57621 0.48200848 1.4090588 -0.12116756 0.15813423 -235.57621 0 1771200 -235.57621 -235.57621 0.13321795 0.3267583 -0.22010168 0.29299724 -235.57621 0 1771300 -235.57621 -235.57621 -0.048827757 -0.16777596 0.044209824 -0.022917137 -235.57621 0 1771400 -235.57621 -235.57621 -0.00069275393 0.10520604 -0.081544689 -0.02573961 -235.57621 0 1771500 -235.57621 -235.57621 0.029370485 0.019521004 -0.025331383 0.093921834 -235.57621 0 1771600 -235.57621 -235.57621 0.0001871537 0.0085724907 0.0046952373 -0.012706267 -235.57621 0 1771700 -235.57621 -235.57621 0.0026401075 0.0019397069 0.00016175686 0.0058188587 -235.57621 0 1771800 -235.57621 -235.57621 -0.0013592437 -0.0036899786 -0.00080239709 0.00041464473 -235.57621 0 1771900 -235.57621 -235.57621 -0.00039058434 -0.0001911532 -6.094257e-05 -0.00091965727 -235.57621 0 1772000 -235.57621 -235.57621 -0.00074157067 -0.0011634019 -0.0019769462 0.00091563615 -235.57621 0 1772100 -235.57621 -235.57621 -0.00029178414 0.00011541942 -0.000124407 -0.00086636484 -235.57621 0 1772200 -235.57621 -235.57621 -4.7063332e-05 -1.7406448e-05 -1.3363535e-05 -0.00011042001 -235.57621 0 1772300 -235.57621 -235.57621 3.8333027e-09 1.1566267e-08 1.0692332e-08 -1.0758691e-08 -235.57621 0 1772324 -235.57621 -235.57621 4.7795142e-09 -1.4769152e-08 -2.2336754e-08 5.1444448e-08 -235.57621 0 Loop time of 32.4995 on 1 procs for 1600 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 = -235.573824669 -235.576208469 -235.576208469 Force two-norm initial, final = 0.78358 1.26855e-10 Force max component initial, final = 0.655801 1.12065e-10 Final line search alpha, max atom move = 1 1.12065e-10 Iterations, force evaluations = 1600 3200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.206 | 29.206 | 29.206 | 0.0 | 89.87 Neigh | 0.6978 | 0.6978 | 0.6978 | 0.0 | 2.15 Comm | 0.7331 | 0.7331 | 0.7331 | 0.0 | 2.26 Output | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.00 Modify | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.07 Other | | 1.84 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1772324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772324 -235.5073 -235.5073 70.517992 -146.12313 73.960767 283.71634 -235.5073 0 1772400 -235.50935 -235.50935 2.6805493 4.086944 1.6261953 2.3285086 -235.50935 0 1772500 -235.50938 -235.50938 -0.83374742 -1.2156851 1.5480645 -2.8336217 -235.50938 0 1772600 -235.50938 -235.50938 0.62860261 0.090019587 1.3685446 0.42724362 -235.50938 0 1772700 -235.50938 -235.50938 0.059593904 -0.029461895 -0.019793057 0.22803666 -235.50938 0 1772800 -235.50938 -235.50938 -0.061522455 -0.27758134 -0.24679491 0.33980888 -235.50938 0 1772900 -235.50938 -235.50938 0.03078469 -0.0037909088 -0.003875957 0.10002094 -235.50938 0 1773000 -235.50938 -235.50938 -0.0014215315 -0.00086056802 -0.00081365439 -0.0025903721 -235.50938 0 1773100 -235.50938 -235.50938 -8.6073587e-07 -1.8719801e-06 2.3076695e-09 -7.1253517e-07 -235.50938 0 1773200 -235.50938 -235.50938 1.0746236e-07 1.6977471e-08 1.9679661e-07 1.08613e-07 -235.50938 0 1773300 -235.50938 -235.50938 7.0140209e-09 1.0287745e-08 5.316806e-09 5.437512e-09 -235.50938 0 1773336 -235.50938 -235.50938 -7.2388096e-10 -1.8070749e-09 -2.4269016e-09 2.0623336e-09 -235.50938 0 Loop time of 20.7191 on 1 procs for 1012 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 = -235.507303319 -235.509383422 -235.509383422 Force two-norm initial, final = 0.72877 8.81477e-12 Force max component initial, final = 0.61823 5.28869e-12 Final line search alpha, max atom move = 1 5.28869e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.369 | 18.369 | 18.369 | 0.0 | 88.66 Neigh | 0.73634 | 0.73634 | 0.73634 | 0.0 | 3.55 Comm | 0.40136 | 0.40136 | 0.40136 | 0.0 | 1.94 Output | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.08 Modify | 0.019289 | 0.019289 | 0.019289 | 0.0 | 0.09 Other | | 1.176 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 1773336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773336 -235.45009 -235.45009 61.304142 -123.75876 60.731428 246.93976 -235.45009 0 1773400 -235.45161 -235.45161 14.746259 0.2507103 18.875756 25.112309 -235.45161 0 1773500 -235.45164 -235.45164 -0.27547876 -0.88835789 -0.18622992 0.24815154 -235.45164 0 1773600 -235.45165 -235.45165 0.18867425 0.17628583 -0.1490045 0.53874141 -235.45165 0 1773700 -235.45165 -235.45165 -0.12259871 0.056471204 -0.16665595 -0.2576114 -235.45165 0 1773800 -235.45165 -235.45165 0.13645578 0.062755871 0.23246249 0.11414896 -235.45165 0 1773900 -235.45165 -235.45165 -0.010318124 -0.018785584 -0.0070534376 -0.0051153511 -235.45165 0 1774000 -235.45165 -235.45165 0.008176869 0.013885673 0.010349626 0.00029530773 -235.45165 0 1774100 -235.45165 -235.45165 0.00087904771 0.00087604483 0.00093371196 0.00082738635 -235.45165 0 1774200 -235.45165 -235.45165 6.8527378e-08 5.1419743e-08 1.0959195e-07 4.4570444e-08 -235.45165 0 1774206 -235.45165 -235.45165 7.7815432e-09 -1.0749755e-07 8.7851246e-08 4.2990936e-08 -235.45165 0 Loop time of 17.5403 on 1 procs for 870 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 = -235.450093789 -235.451645919 -235.451645919 Force two-norm initial, final = 0.629287 5.0133e-10 Force max component initial, final = 0.538202 2.34369e-10 Final line search alpha, max atom move = 1 2.34369e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 89.13 Neigh | 0.52583 | 0.52583 | 0.52583 | 0.0 | 3.00 Comm | 0.40732 | 0.40732 | 0.40732 | 0.0 | 2.32 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.01848 | 0.01848 | 0.01848 | 0.0 | 0.11 Other | | 0.955 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774206 -235.40518 -235.40518 47.497304 -97.116855 45.644388 193.96438 -235.40518 0 1774300 -235.40613 -235.40613 2.6247025 5.9215593 -3.2858478 5.2383958 -235.40613 0 1774400 -235.40614 -235.40614 -0.14986834 -0.11060393 0.066445097 -0.40544618 -235.40614 0 1774500 -235.40614 -235.40614 -0.14556258 -0.36688948 0.68519993 -0.75499819 -235.40614 0 1774600 -235.40614 -235.40614 0.11779393 -0.52104533 0.51142685 0.36300027 -235.40614 0 1774700 -235.40614 -235.40614 0.022457992 0.0037075547 0.085187319 -0.021520898 -235.40614 0 1774800 -235.40614 -235.40614 -0.0025636356 -0.0019185819 -0.0055082342 -0.00026409072 -235.40614 0 1774900 -235.40614 -235.40614 0.00023449572 0.00022943337 0.00033395614 0.00014009766 -235.40614 0 1775000 -235.40614 -235.40614 -1.1251895e-08 1.5925052e-08 2.6004097e-08 -7.5684836e-08 -235.40614 0 1775100 -235.40614 -235.40614 5.4621775e-08 9.5344776e-08 9.9807872e-08 -3.1287322e-08 -235.40614 0 1775200 -235.40614 -235.40614 5.0264807e-08 4.3020546e-08 7.0393097e-08 3.7380779e-08 -235.40614 0 1775259 -235.40614 -235.40614 3.8134583e-09 3.149037e-09 3.4345697e-09 4.8567683e-09 -235.40614 0 Loop time of 21.1477 on 1 procs for 1053 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 = -235.405177121 -235.406138839 -235.406138839 Force two-norm initial, final = 0.493388 2.02704e-11 Force max component initial, final = 0.422815 1.05865e-11 Final line search alpha, max atom move = 1 1.05865e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.387 | 19.387 | 19.387 | 0.0 | 91.67 Neigh | 0.34179 | 0.34179 | 0.34179 | 0.0 | 1.62 Comm | 0.44143 | 0.44143 | 0.44143 | 0.0 | 2.09 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0030937 | 0.0030937 | 0.0030937 | 0.0 | 0.01 Other | | 0.9739 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 1775259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775259 -235.3745 -235.3745 32.365914 -65.663473 30.55795 132.20326 -235.3745 0 1775300 -235.37492 -235.37492 -0.96687407 -1.8618221 -3.128718 2.0899179 -235.37492 0 1775400 -235.37495 -235.37495 0.43722624 -2.5619691 -0.41282235 4.2864702 -235.37495 0 1775500 -235.37495 -235.37495 1.1097767 0.23141002 1.1665563 1.9313637 -235.37495 0 1775600 -235.37495 -235.37495 -0.021913849 -0.04407112 -0.066607573 0.044937145 -235.37495 0 1775700 -235.37495 -235.37495 -0.0080126139 -0.01229122 -0.014778426 0.003031805 -235.37495 0 1775800 -235.37495 -235.37495 -0.0066545516 -0.0085115642 -0.0062214116 -0.0052306791 -235.37495 0 1775900 -235.37495 -235.37495 -0.0057631686 -0.0042562298 -0.0049620125 -0.0080712636 -235.37495 0 1776000 -235.37495 -235.37495 1.4135846e-06 8.7196491e-06 1.3232931e-05 -1.7711826e-05 -235.37495 0 1776100 -235.37495 -235.37495 3.3468433e-07 -1.3496938e-07 1.0130139e-06 1.260085e-07 -235.37495 0 1776137 -235.37495 -235.37495 1.0216721e-08 1.4287643e-08 -2.1388005e-10 1.65764e-08 -235.37495 0 Loop time of 18.187 on 1 procs for 878 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 = -235.37449561 -235.374950867 -235.374950867 Force two-norm initial, final = 0.335693 5.09923e-11 Force max component initial, final = 0.288223 3.61377e-11 Final line search alpha, max atom move = 1 3.61377e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.939 | 15.939 | 15.939 | 0.0 | 87.64 Neigh | 0.83608 | 0.83608 | 0.83608 | 0.0 | 4.60 Comm | 0.45994 | 0.45994 | 0.45994 | 0.0 | 2.53 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0026309 | 0.0026309 | 0.0026309 | 0.0 | 0.01 Other | | 0.9489 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 1776137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776137 -235.3592 -235.3592 15.698027 -32.994506 14.85018 65.238408 -235.3592 0 1776200 -235.35932 -235.35932 -0.20280591 -1.8046757 0.71196387 0.48429405 -235.35932 0 1776300 -235.35932 -235.35932 0.15234015 0.39920404 0.06150349 -0.0036870771 -235.35932 0 1776400 -235.35932 -235.35932 -0.063702501 0.13763693 0.25786422 -0.58660866 -235.35932 0 1776500 -235.35932 -235.35932 -0.35605217 -0.30698943 -0.34495839 -0.41620868 -235.35932 0 1776600 -235.35932 -235.35932 -0.011036482 -0.0082907573 -0.011588523 -0.013230167 -235.35932 0 1776700 -235.35932 -235.35932 -0.0008717358 -0.00066075363 -0.00073958227 -0.0012148715 -235.35932 0 1776765 -235.35932 -235.35932 -5.053639e-05 -0.00014327919 -5.3427057e-05 4.509708e-05 -235.35932 0 Loop time of 12.5978 on 1 procs for 628 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 = -235.359202691 -235.359322607 -235.359322607 Force two-norm initial, final = 0.16642 3.56972e-07 Force max component initial, final = 0.142243 3.12427e-07 Final line search alpha, max atom move = 1 3.12427e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.327 | 11.327 | 11.327 | 0.0 | 89.92 Neigh | 0.23675 | 0.23675 | 0.23675 | 0.0 | 1.88 Comm | 0.31691 | 0.31691 | 0.31691 | 0.0 | 2.52 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.01 Other | | 0.7147 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 1776765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776765 -235.35981 -235.35981 -0.7347354 0.6990147 -0.41140214 -2.4918188 -235.35981 0 1776800 -235.35982 -235.35982 -0.37299208 -0.44584292 -0.43506712 -0.2380662 -235.35982 0 1776900 -235.35982 -235.35982 0.035829903 0.21836278 0.21954328 -0.33041634 -235.35982 0 1777000 -235.35982 -235.35982 0.32631172 0.47947599 0.24182562 0.25763356 -235.35982 0 1777100 -235.35982 -235.35982 0.049864458 0.29811507 -0.092343312 -0.056178386 -235.35982 0 1777200 -235.35982 -235.35982 -0.31962384 -0.33952699 -0.41884808 -0.20049643 -235.35982 0 1777300 -235.35982 -235.35982 0.0044544455 0.010084888 0.0022957366 0.00098271193 -235.35982 0 1777400 -235.35982 -235.35982 -0.0083154046 -0.010460438 -0.0079050771 -0.0065806989 -235.35982 0 1777500 -235.35982 -235.35982 -0.00016378104 0.0018245944 -0.0027308133 0.00041487575 -235.35982 0 1777600 -235.35982 -235.35982 -4.2579752e-07 -7.8223641e-07 -3.6288585e-08 -4.5886756e-07 -235.35982 0 1777700 -235.35982 -235.35982 2.5142538e-09 4.1608487e-09 -3.130398e-09 6.5123108e-09 -235.35982 0 1777800 -235.35982 -235.35982 6.61449e-11 -3.7879678e-10 1.1743587e-09 -5.971272e-10 -235.35982 0 1777808 -235.35982 -235.35982 -1.45503e-09 -1.111846e-10 -1.2972718e-09 -2.9566337e-09 -235.35982 0 Loop time of 20.7267 on 1 procs for 1043 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 = -235.359810644 -235.359820405 -235.359820405 Force two-norm initial, final = 0.0114232 7.3795e-12 Force max component initial, final = 0.00543331 6.44682e-12 Final line search alpha, max atom move = 1 6.44682e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 92.03 Neigh | 0.098729 | 0.098729 | 0.098729 | 0.0 | 0.48 Comm | 0.38373 | 0.38373 | 0.38373 | 0.0 | 1.85 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.09 Other | | 1.15 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777808 -235.37629 -235.37629 -17.239881 33.784595 -16.165619 -69.338619 -235.37629 0 1777900 -235.37642 -235.37642 1.899652 -0.60342406 5.1912011 1.111179 -235.37642 0 1778000 -235.37642 -235.37642 -0.012834528 0.32299391 0.03556126 -0.39705876 -235.37642 0 1778100 -235.37642 -235.37642 -0.04929244 -0.090435399 -0.11978355 0.062341634 -235.37642 0 1778200 -235.37642 -235.37642 -0.050304716 -0.065255478 -0.062837073 -0.022821599 -235.37642 0 1778300 -235.37642 -235.37642 0.0072716989 0.02332136 0.002861657 -0.0043679199 -235.37642 0 1778400 -235.37642 -235.37642 -0.0048044235 -0.0039046012 0.0021608575 -0.012669527 -235.37642 0 1778500 -235.37642 -235.37642 0.012780985 0.0070977655 0.01916438 0.012080809 -235.37642 0 1778509 -235.37642 -235.37642 -0.010723597 -0.013550202 -0.0074755978 -0.01114499 -235.37642 0 Loop time of 14.1472 on 1 procs for 701 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 = -235.376289865 -235.376422791 -235.376422791 Force two-norm initial, final = 0.175669 4.46065e-05 Force max component initial, final = 0.15119 2.95428e-05 Final line search alpha, max atom move = 1 2.95428e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.77 | 12.77 | 12.77 | 0.0 | 90.27 Neigh | 0.30168 | 0.30168 | 0.30168 | 0.0 | 2.13 Comm | 0.27453 | 0.27453 | 0.27453 | 0.0 | 1.94 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0032837 | 0.0032837 | 0.0032837 | 0.0 | 0.02 Other | | 0.7969 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778509 -235.40806 -235.40806 -32.943002 65.516983 -30.65836 -133.68763 -235.40806 0 1778600 -235.40852 -235.40852 -0.10191405 -1.3591583 1.5844725 -0.53105631 -235.40852 0 1778700 -235.40853 -235.40853 0.17799024 0.08940047 0.20233356 0.24223668 -235.40853 0 1778800 -235.40853 -235.40853 -0.29457351 -0.23222544 -0.25605729 -0.3954378 -235.40853 0 1778900 -235.40853 -235.40853 -0.055155207 -0.067400851 -0.085482401 -0.012582369 -235.40853 0 1779000 -235.40853 -235.40853 -0.012317466 0.0043609534 -0.0084282694 -0.032885083 -235.40853 0 1779100 -235.40853 -235.40853 -0.0052653034 0.019441512 -0.013188297 -0.022049125 -235.40853 0 1779200 -235.40853 -235.40853 -0.0023514383 -0.018113814 -0.011277617 0.022337116 -235.40853 0 1779300 -235.40853 -235.40853 0.00072154233 0.0079618631 -0.0062500139 0.00045277776 -235.40853 0 1779344 -235.40853 -235.40853 0.00050891488 0.00047323388 0.00052986743 0.00052364334 -235.40853 0 Loop time of 17.112 on 1 procs for 835 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 = -235.408057234 -235.4085308 -235.4085308 Force two-norm initial, final = 0.338388 2.66628e-06 Force max component initial, final = 0.291485 1.15523e-06 Final line search alpha, max atom move = 1 1.15523e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.257 | 15.257 | 15.257 | 0.0 | 89.16 Neigh | 0.59984 | 0.59984 | 0.59984 | 0.0 | 3.51 Comm | 0.35177 | 0.35177 | 0.35177 | 0.0 | 2.06 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.11 Other | | 0.8838 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779344 -235.45387 -235.45387 -47.239875 94.315065 -44.869172 -191.16552 -235.45387 0 1779400 -235.45482 -235.45482 0.62288251 -1.3656334 2.538558 0.69572297 -235.45482 0 1779500 -235.45484 -235.45484 1.8776241 1.1154547 1.5314693 2.9859483 -235.45484 0 1779600 -235.45484 -235.45484 -0.039542209 -0.56485182 0.25782031 0.18840489 -235.45484 0 1779700 -235.45484 -235.45484 0.0273167 -0.17595949 -1.1412262 1.3991357 -235.45484 0 1779800 -235.45485 -235.45485 0.0024245992 -0.0061730555 -0.062589032 0.076035885 -235.45485 0 1779900 -235.45485 -235.45485 -0.055602478 -0.022045731 -0.057669213 -0.087092491 -235.45485 0 1780000 -235.45485 -235.45485 0.040460412 0.032452751 0.055565458 0.033363028 -235.45485 0 1780100 -235.45485 -235.45485 0.0033281102 -0.0032794781 0.0089674899 0.0042963187 -235.45485 0 1780200 -235.45485 -235.45485 1.1239892e-05 1.0574887e-05 1.3444854e-05 9.6999339e-06 -235.45485 0 1780290 -235.45485 -235.45485 6.6842331e-08 8.8026044e-08 1.2471779e-07 -1.2216844e-08 -235.45485 0 Loop time of 19.2666 on 1 procs for 946 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 = -235.453874685 -235.454845228 -235.454845228 Force two-norm initial, final = 0.484791 3.53364e-10 Force max component initial, final = 0.416766 2.71882e-10 Final line search alpha, max atom move = 1 2.71882e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.458 | 17.458 | 17.458 | 0.0 | 90.61 Neigh | 0.51502 | 0.51502 | 0.51502 | 0.0 | 2.67 Comm | 0.37483 | 0.37483 | 0.37483 | 0.0 | 1.95 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.018952 | 0.018952 | 0.018952 | 0.0 | 0.10 Other | | 0.8989 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780290 -235.51171 -235.51171 -58.9488 119.2009 -58.415895 -237.6314 -235.51171 0 1780300 -235.51287 -235.51287 -103.45687 -121.74825 -144.16941 -44.452963 -235.51287 0 1780400 -235.51322 -235.51322 1.9827917 -0.64458758 5.5601097 1.0328529 -235.51322 0 1780500 -235.51323 -235.51323 -0.76925109 -2.921446 0.93646324 -0.32277053 -235.51323 0 1780600 -235.51324 -235.51324 0.38508417 -0.24097214 0.64789084 0.74833381 -235.51324 0 1780700 -235.51324 -235.51324 -0.24428288 0.15765992 0.029592921 -0.92010148 -235.51324 0 1780800 -235.51324 -235.51324 0.1366534 -0.080058594 0.15220807 0.33781073 -235.51324 0 1780900 -235.51324 -235.51324 0.10609852 -0.028130263 0.1347761 0.21164973 -235.51324 0 1781000 -235.51324 -235.51324 0.05602063 0.094985623 0.012475622 0.060600646 -235.51324 0 1781100 -235.51324 -235.51324 -0.0035348973 -0.095827177 0.059031092 0.026191394 -235.51324 0 1781200 -235.51324 -235.51324 -0.0019065981 -0.0044198567 -0.002236842 0.00093690437 -235.51324 0 1781300 -235.51324 -235.51324 -0.0005625081 -0.00104952 -5.5911142e-05 -0.00058209313 -235.51324 0 1781382 -235.51324 -235.51324 -5.4516249e-05 -8.9131747e-05 -5.0256097e-05 -2.4160901e-05 -235.51324 0 Loop time of 14.0473 on 1 procs for 1092 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 = -235.511706018 -235.513235794 -235.513235794 Force two-norm initial, final = 0.605687 7.29431e-07 Force max component initial, final = 0.517995 1.94225e-07 Final line search alpha, max atom move = 1 1.94225e-07 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.143 | 12.143 | 12.143 | 0.0 | 86.44 Neigh | 0.91501 | 0.91501 | 0.91501 | 0.0 | 6.51 Comm | 0.24953 | 0.24953 | 0.24953 | 0.0 | 1.78 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.019093 | 0.019093 | 0.019093 | 0.0 | 0.14 Other | | 0.7206 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 130 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 : 1781382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781382 -235.57847 -235.57847 -67.47152 139.27583 -70.475089 -271.2153 -235.57847 0 1781400 -235.58017 -235.58017 6.0080467 7.676877 -2.5907331 12.937996 -235.58017 0 1781500 -235.58047 -235.58047 -4.5580652 -8.1990239 0.27941161 -5.7545832 -235.58047 0 1781600 -235.58049 -235.58049 3.9347061 11.294318 -0.81516151 1.3249623 -235.58049 0 1781700 -235.58049 -235.58049 0.15353679 0.63367009 0.29276124 -0.46582095 -235.58049 0 1781800 -235.58049 -235.58049 0.090555109 0.044874146 -0.033214273 0.26000546 -235.58049 0 1781900 -235.58049 -235.58049 0.11030684 0.14038954 0.069150366 0.12138062 -235.58049 0 1782000 -235.58049 -235.58049 -0.066838858 -0.081046317 -0.065993861 -0.053476396 -235.58049 0 1782100 -235.58049 -235.58049 0.022220049 0.031417347 0.014619162 0.020623638 -235.58049 0 1782200 -235.58049 -235.58049 0.0067073028 0.0097315278 0.0085800993 0.0018102814 -235.58049 0 1782300 -235.58049 -235.58049 -0.0018946924 0.0066512985 0.0020997228 -0.014435099 -235.58049 0 1782400 -235.58049 -235.58049 0.0094863265 0.01256437 0.013408451 0.0024861587 -235.58049 0 1782500 -235.58049 -235.58049 0.0047851264 -0.00047562082 0.003534477 0.011296523 -235.58049 0 1782534 -235.58049 -235.58049 -0.00025434321 0.0014966444 -0.00074323162 -0.0015164424 -235.58049 0 Loop time of 5.08038 on 1 procs for 1152 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 = -235.57846724 -235.580492194 -235.580492194 Force two-norm initial, final = 0.696066 5.17452e-06 Force max component initial, final = 0.591101 3.3053e-06 Final line search alpha, max atom move = 1 3.3053e-06 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5333 | 4.5333 | 4.5333 | 0.0 | 89.23 Neigh | 0.17195 | 0.17195 | 0.17195 | 0.0 | 3.38 Comm | 0.11505 | 0.11505 | 0.11505 | 0.0 | 2.26 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.01 Modify | 0.0024035 | 0.0024035 | 0.0024035 | 0.0 | 0.05 Other | | 0.2571 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 126 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 : 1782534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782534 -235.64979 -235.64979 -70.039792 154.83231 -79.640484 -285.3112 -235.64979 0 1782600 -235.65202 -235.65202 4.2296628 4.2254469 4.9391439 3.5243977 -235.65202 0 1782700 -235.65208 -235.65208 -0.67161452 -0.47489145 -1.090394 -0.44955813 -235.65208 0 1782800 -235.65208 -235.65208 -0.33226001 -0.81367262 -0.37647253 0.19336511 -235.65208 0 1782900 -235.65208 -235.65208 0.82527207 0.31650594 0.87834752 1.2809628 -235.65208 0 1783000 -235.65208 -235.65208 -0.0017219628 0.0045398634 -0.0084696548 -0.0012360971 -235.65208 0 1783100 -235.65208 -235.65208 -0.0041472248 -0.0074948904 -0.0039833479 -0.00096343613 -235.65208 0 1783200 -235.65208 -235.65208 7.9163642e-05 0.00060728903 -0.00037628781 6.4897088e-06 -235.65208 0 1783300 -235.65208 -235.65208 -6.3594598e-07 -6.3391057e-07 6.8663647e-07 -1.9605638e-06 -235.65208 0 1783330 -235.65208 -235.65208 2.1970849e-08 1.9310982e-06 3.8532269e-06 -5.7184125e-06 -235.65208 0 Loop time of 5.01997 on 1 procs for 796 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.649789595 -235.652077804 -235.652077804 Force two-norm initial, final = 0.743081 1.56335e-08 Force max component initial, final = 0.621694 1.24619e-08 Final line search alpha, max atom move = 1 1.24619e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4676 | 4.4676 | 4.4676 | 0.0 | 89.00 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 2.94 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 2.42 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.03 Other | | 0.2811 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1783330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783330 -235.71977 -235.71977 -68.992453 158.96805 -87.657844 -278.28756 -235.71977 0 1783400 -235.72193 -235.72193 -0.39971087 -8.2832329 1.3881772 5.695923 -235.72193 0 1783500 -235.72198 -235.72198 0.40743022 1.2456683 -0.9938589 0.97048126 -235.72198 0 1783600 -235.72198 -235.72198 -0.84943747 -0.89225983 -0.96286003 -0.69319256 -235.72198 0 1783700 -235.72198 -235.72198 0.16457499 0.11675769 0.017780063 0.3591872 -235.72198 0 1783800 -235.72198 -235.72198 0.065029946 -0.011780711 0.02211903 0.18475152 -235.72198 0 1783900 -235.72198 -235.72198 0.047996093 0.043711705 0.13615614 -0.035879562 -235.72198 0 1784000 -235.72198 -235.72198 0.0078399769 -0.011738164 0.027754925 0.0075031694 -235.72198 0 1784100 -235.72198 -235.72198 0.0015689249 0.002868841 0.0083383693 -0.0065004355 -235.72198 0 1784116 -235.72198 -235.72198 -0.0019224139 0.00080003925 -0.00020231519 -0.0063649659 -235.72198 0 Loop time of 12.0768 on 1 procs for 786 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 = -235.719774001 -235.721980403 -235.721980403 Force two-norm initial, final = 0.738007 1.41729e-05 Force max component initial, final = 0.606269 1.38682e-05 Final line search alpha, max atom move = 1 1.38682e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 90.24 Neigh | 0.14462 | 0.14462 | 0.14462 | 0.0 | 1.20 Comm | 0.28326 | 0.28326 | 0.28326 | 0.0 | 2.35 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.02 Other | | 0.7485 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784116 -235.78112 -235.78112 -58.888682 153.6429 -90.871295 -239.43765 -235.78112 0 1784200 -235.78279 -235.78279 -12.994508 -1.2583443 -14.921422 -22.803758 -235.78279 0 1784300 -235.78282 -235.78282 -1.6196117 -1.4720882 -0.91177624 -2.4749706 -235.78282 0 1784400 -235.78282 -235.78282 0.092546381 0.17692759 0.4264597 -0.32574814 -235.78282 0 1784500 -235.78282 -235.78282 -0.52241318 -0.1669822 -0.80346453 -0.59679281 -235.78282 0 1784600 -235.78282 -235.78282 0.063040489 0.074599403 0.06270415 0.051817912 -235.78282 0 1784700 -235.78282 -235.78282 0.0091450596 0.011573564 0.0097379199 0.006123695 -235.78282 0 1784800 -235.78282 -235.78282 0.0074712739 0.012198546 0.012153676 -0.0019384002 -235.78282 0 1784900 -235.78282 -235.78282 -0.001125618 0.004122521 0.00020331901 -0.0077026941 -235.78282 0 1784938 -235.78282 -235.78282 -0.00051901543 -0.00088526004 -0.00011271729 -0.00055906896 -235.78282 0 Loop time of 17.1706 on 1 procs for 822 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 = -235.781119508 -235.782817377 -235.782817377 Force two-norm initial, final = 0.662533 2.29698e-06 Force max component initial, final = 0.521533 1.92737e-06 Final line search alpha, max atom move = 1 1.92737e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.257 | 15.257 | 15.257 | 0.0 | 88.85 Neigh | 0.62182 | 0.62182 | 0.62182 | 0.0 | 3.62 Comm | 0.3832 | 0.3832 | 0.3832 | 0.0 | 2.23 Output | 0.016705 | 0.016705 | 0.016705 | 0.0 | 0.10 Modify | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.01 Other | | 0.8898 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 1784938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784938 -235.82564 -235.82564 -42.562906 135.05101 -89.771326 -172.96841 -235.82564 0 1785000 -235.82653 -235.82653 1.3892486 3.0828978 0.37881591 0.70603196 -235.82653 0 1785100 -235.82656 -235.82656 -0.82690078 -2.3420631 -0.9746524 0.83601318 -235.82656 0 1785200 -235.82656 -235.82656 -0.41385748 -1.3211655 -0.35710196 0.43669505 -235.82656 0 1785300 -235.82656 -235.82656 -0.56418237 -0.21860579 -0.70749641 -0.76644489 -235.82656 0 1785400 -235.82656 -235.82656 -0.096187973 -0.11844212 -0.1588736 -0.011248199 -235.82656 0 1785500 -235.82656 -235.82656 0.040204948 0.056780753 -0.0078057492 0.07163984 -235.82656 0 1785600 -235.82656 -235.82656 0.00051884465 -0.00062446729 -0.00010187262 0.0022828739 -235.82656 0 1785700 -235.82656 -235.82656 2.707367e-06 -1.6860719e-05 2.1182891e-05 3.7999287e-06 -235.82656 0 1785800 -235.82656 -235.82656 4.4944777e-08 5.763461e-08 9.5965679e-08 -1.8765957e-08 -235.82656 0 1785900 -235.82656 -235.82656 3.2003021e-09 8.1162522e-09 -7.2546695e-09 8.7393237e-09 -235.82656 0 1786000 -235.82656 -235.82656 3.8806018e-10 8.051524e-11 9.1617473e-10 1.6749056e-10 -235.82656 0 1786008 -235.82656 -235.82656 1.091921e-09 1.4649524e-09 1.5598241e-09 2.5098662e-10 -235.82656 0 Loop time of 21.9872 on 1 procs for 1070 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 = -235.825636856 -235.826562626 -235.826562626 Force two-norm initial, final = 0.524437 5.14099e-12 Force max component initial, final = 0.376693 3.39722e-12 Final line search alpha, max atom move = 1 3.39722e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.913 | 19.913 | 19.913 | 0.0 | 90.57 Neigh | 0.475 | 0.475 | 0.475 | 0.0 | 2.16 Comm | 0.50182 | 0.50182 | 0.50182 | 0.0 | 2.28 Output | 0.016839 | 0.016839 | 0.016839 | 0.0 | 0.08 Modify | 0.020069 | 0.020069 | 0.020069 | 0.0 | 0.09 Other | | 1.061 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 67 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 : 1786008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786008 -235.84556 -235.84556 -18.777083 104.47627 -83.451037 -77.35648 -235.84556 0 1786100 -235.84579 -235.84579 2.3495164 3.0526743 0.31144659 3.6844284 -235.84579 0 1786200 -235.8458 -235.8458 1.4485884 2.2864846 0.94440757 1.1148731 -235.8458 0 1786300 -235.8458 -235.8458 -0.1189866 -0.70941867 0.23164873 0.12081013 -235.8458 0 1786400 -235.8458 -235.8458 0.23007607 0.95303483 -0.58856346 0.32575685 -235.8458 0 1786500 -235.8458 -235.8458 -0.030289085 -0.080534873 -0.020772511 0.010440129 -235.8458 0 1786600 -235.8458 -235.8458 -0.0088364581 -0.023579058 -0.0061949584 0.0032646422 -235.8458 0 1786700 -235.8458 -235.8458 -0.006306829 -0.016667746 -0.0055756723 0.0033229309 -235.8458 0 1786800 -235.8458 -235.8458 -0.00069693952 -7.4507776e-05 -0.00061444095 -0.0014018698 -235.8458 0 1786900 -235.8458 -235.8458 -2.5812724e-06 2.8394893e-06 1.0261384e-05 -2.084469e-05 -235.8458 0 1787000 -235.8458 -235.8458 3.7760694e-09 3.6531172e-09 1.8837277e-09 5.7913634e-09 -235.8458 0 1787100 -235.8458 -235.8458 -4.4535763e-09 -6.9512999e-09 -3.9548984e-09 -2.4545307e-09 -235.8458 0 1787200 -235.8458 -235.8458 5.5725409e-11 2.5281821e-09 -1.4165262e-09 -9.4447966e-10 -235.8458 0 1787227 -235.8458 -235.8458 -2.0360147e-10 -1.9912124e-09 -1.3071706e-10 1.511125e-09 -235.8458 0 Loop time of 24.9855 on 1 procs for 1219 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 = -235.845562219 -235.845798177 -235.845798177 Force two-norm initial, final = 0.339238 5.5656e-12 Force max component initial, final = 0.227504 4.33492e-12 Final line search alpha, max atom move = 1 4.33492e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.792 | 22.792 | 22.792 | 0.0 | 91.22 Neigh | 0.48164 | 0.48164 | 0.48164 | 0.0 | 1.93 Comm | 0.37229 | 0.37229 | 0.37229 | 0.0 | 1.49 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.0039895 | 0.0039895 | 0.0039895 | 0.0 | 0.02 Other | | 1.335 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1787227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787227 -235.83542 -235.83542 10.609303 64.342558 -72.148945 39.634295 -235.83542 0 1787300 -235.83551 -235.83551 -0.18718427 0.20099635 -0.61350681 -0.14904236 -235.83551 0 1787400 -235.83552 -235.83552 0.34413063 -0.18959796 1.1677595 0.054230398 -235.83552 0 1787500 -235.83552 -235.83552 0.02967945 0.13428737 0.047065391 -0.092314413 -235.83552 0 1787600 -235.83552 -235.83552 0.049478637 0.041439431 0.035463079 0.071533402 -235.83552 0 1787700 -235.83552 -235.83552 -0.072986185 -0.018418456 -0.08311804 -0.11742206 -235.83552 0 1787800 -235.83552 -235.83552 -0.030280445 -0.029411314 -0.0085583301 -0.052871691 -235.83552 0 1787900 -235.83552 -235.83552 -0.019044891 -0.010756786 -0.019552572 -0.026825315 -235.83552 0 1788000 -235.83552 -235.83552 -0.053544713 -0.10050685 0.036930336 -0.097057623 -235.83552 0 1788100 -235.83552 -235.83552 -0.025442471 -0.021447569 -0.015708468 -0.039171377 -235.83552 0 1788200 -235.83552 -235.83552 -0.0096722886 -0.0059507057 -0.0052749419 -0.017791218 -235.83552 0 1788254 -235.83552 -235.83552 -0.016838382 -0.023960464 -0.010321337 -0.016233344 -235.83552 0 Loop time of 20.8608 on 1 procs for 1027 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 = -235.835422597 -235.835517459 -235.835517459 Force two-norm initial, final = 0.229226 7.87364e-05 Force max component initial, final = 0.157102 5.21688e-05 Final line search alpha, max atom move = 1 5.21688e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.883 | 18.883 | 18.883 | 0.0 | 90.52 Neigh | 0.21877 | 0.21877 | 0.21877 | 0.0 | 1.05 Comm | 0.51742 | 0.51742 | 0.51742 | 0.0 | 2.48 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.019384 | 0.019384 | 0.019384 | 0.0 | 0.09 Other | | 1.221 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788254 -235.79377 -235.79377 42.275632 17.935071 -56.48594 165.37776 -235.79377 0 1788300 -235.79451 -235.79451 -1.6719259 2.5206619 -5.7595361 -1.7769034 -235.79451 0 1788400 -235.79455 -235.79455 0.07694243 -0.027560273 0.95607668 -0.69768912 -235.79455 0 1788500 -235.79456 -235.79456 0.7489037 0.94511251 0.72574714 0.57585144 -235.79456 0 1788600 -235.79456 -235.79456 0.16649135 0.23079257 0.22209509 0.046586378 -235.79456 0 1788700 -235.79456 -235.79456 -0.026169587 -0.058302723 -0.093893691 0.073687653 -235.79456 0 1788800 -235.79456 -235.79456 -0.015944967 -0.011533236 -0.012088233 -0.024213433 -235.79456 0 1788900 -235.79456 -235.79456 0.010769389 0.011387028 0.0097085922 0.011212546 -235.79456 0 1788931 -235.79456 -235.79456 0.0044187445 0.003481981 -0.00041122589 0.010185478 -235.79456 0 Loop time of 14.2188 on 1 procs for 677 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 = -235.793774593 -235.794556313 -235.794556313 Force two-norm initial, final = 0.392783 2.35533e-05 Force max component initial, final = 0.360113 2.21774e-05 Final line search alpha, max atom move = 1 2.21774e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.712 | 12.712 | 12.712 | 0.0 | 89.40 Neigh | 0.39238 | 0.39238 | 0.39238 | 0.0 | 2.76 Comm | 0.35517 | 0.35517 | 0.35517 | 0.0 | 2.50 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.018525 | 0.018525 | 0.018525 | 0.0 | 0.13 Other | | 0.7403 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1788931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788931 -235.72389 -235.72389 70.82498 -30.085109 -39.784635 282.34468 -235.72389 0 1789000 -235.726 -235.726 4.5035668 6.2752389 1.9007894 5.334672 -235.726 0 1789100 -235.72604 -235.72604 0.22879434 0.23685413 0.34669931 0.10282959 -235.72604 0 1789200 -235.72604 -235.72604 -0.13035094 -0.017121751 -0.36359497 -0.010336092 -235.72604 0 1789300 -235.72604 -235.72604 0.055398427 0.56011875 -0.13832375 -0.25559972 -235.72604 0 1789400 -235.72604 -235.72604 0.051473651 -0.027839276 0.010719159 0.17154107 -235.72604 0 1789500 -235.72604 -235.72604 0.052479818 0.007754037 0.020387356 0.12929806 -235.72604 0 1789600 -235.72604 -235.72604 0.077107258 0.034567333 0.053150333 0.14360411 -235.72604 0 1789700 -235.72604 -235.72604 -0.0038556423 0.0099586994 -0.008368601 -0.013157025 -235.72604 0 1789800 -235.72604 -235.72604 1.3017547e-05 0.0008561838 -0.00042355364 -0.00039357752 -235.72604 0 1789900 -235.72604 -235.72604 2.5943992e-07 3.8135645e-06 -1.6395575e-06 -1.3956873e-06 -235.72604 0 1790000 -235.72604 -235.72604 9.8127772e-07 1.4425638e-06 6.8888996e-07 8.1237943e-07 -235.72604 0 1790100 -235.72604 -235.72604 -8.8745899e-11 -2.3411289e-09 1.8344666e-09 2.4042462e-10 -235.72604 0 1790112 -235.72604 -235.72604 5.6043707e-09 -6.4316875e-10 4.8362038e-09 1.2620077e-08 -235.72604 0 Loop time of 24.3905 on 1 procs for 1181 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 = -235.723889052 -235.726042888 -235.726042888 Force two-norm initial, final = 0.642038 2.99017e-11 Force max component initial, final = 0.614876 2.74799e-11 Final line search alpha, max atom move = 1 2.74799e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.944 | 21.944 | 21.944 | 0.0 | 89.97 Neigh | 0.55444 | 0.55444 | 0.55444 | 0.0 | 2.27 Comm | 0.55824 | 0.55824 | 0.55824 | 0.0 | 2.29 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.0035844 | 0.0035844 | 0.0035844 | 0.0 | 0.01 Other | | 1.33 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790112 -235.63269 -235.63269 93.701142 -72.562233 -23.936472 377.60213 -235.63269 0 1790200 -235.63635 -235.63635 -0.220164 4.9581582 -7.3002919 1.6816417 -235.63635 0 1790300 -235.63641 -235.63641 -0.12916102 0.27105283 -0.12023493 -0.53830096 -235.63641 0 1790400 -235.63641 -235.63641 -0.39877558 -0.83739801 -0.84559482 0.48666609 -235.63641 0 1790500 -235.63641 -235.63641 -0.068577835 -0.13380494 -0.029448901 -0.042479667 -235.63641 0 1790600 -235.63641 -235.63641 -0.030206959 -0.037170442 -0.014298972 -0.039151461 -235.63641 0 1790700 -235.63641 -235.63641 0.01945077 0.0089397175 0.032095421 0.017317171 -235.63641 0 1790795 -235.63641 -235.63641 0.0097321329 0.016803585 0.0032538952 0.0091389186 -235.63641 0 Loop time of 14.7742 on 1 procs for 683 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 = -235.632693565 -235.636410185 -235.636410185 Force two-norm initial, final = 0.862143 4.30064e-05 Force max component initial, final = 0.82247 3.66159e-05 Final line search alpha, max atom move = 1 3.66159e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.92 | 12.92 | 12.92 | 0.0 | 87.45 Neigh | 1.0029 | 1.0029 | 1.0029 | 0.0 | 6.79 Comm | 0.23137 | 0.23137 | 0.23137 | 0.0 | 1.57 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.01 Other | | 0.6174 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790795 -235.52877 -235.52877 109.00919 -104.70437 -10.437343 442.16928 -235.52877 0 1790800 -235.53199 -235.53199 -63.779729 38.233244 -140.70663 -88.865803 -235.53199 0 1790900 -235.53364 -235.53364 -12.098792 -28.190884 -1.1095726 -6.9959202 -235.53364 0 1791000 -235.5337 -235.5337 -0.340729 -0.0076575239 -1.2039814 0.18945194 -235.5337 0 1791100 -235.5337 -235.5337 -0.059731863 0.092963631 -0.75735176 0.48519254 -235.5337 0 1791200 -235.5337 -235.5337 -0.065928554 0.058830622 -0.10511396 -0.15150232 -235.5337 0 1791300 -235.5337 -235.5337 -0.078141771 -0.048819214 -0.037126859 -0.14847924 -235.5337 0 1791400 -235.5337 -235.5337 -0.0011037125 0.013379031 -0.03012453 0.013434362 -235.5337 0 1791500 -235.5337 -235.5337 -0.0011175813 -0.002143744 4.9852141e-05 -0.0012588519 -235.5337 0 1791600 -235.5337 -235.5337 -6.5466979e-06 5.5547557e-05 -6.0752441e-05 -1.443521e-05 -235.5337 0 1791614 -235.5337 -235.5337 -3.2768253e-05 -3.5748729e-05 -3.3442243e-05 -2.9113786e-05 -235.5337 0 Loop time of 17.348 on 1 procs for 819 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 = -235.528769009 -235.533704448 -235.533704448 Force two-norm initial, final = 1.01643 1.32454e-07 Force max component initial, final = 0.96334 7.79241e-08 Final line search alpha, max atom move = 1 7.79241e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.15 | 15.15 | 15.15 | 0.0 | 87.33 Neigh | 0.90888 | 0.90888 | 0.90888 | 0.0 | 5.24 Comm | 0.3916 | 0.3916 | 0.3916 | 0.0 | 2.26 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.11 Other | | 0.8787 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791614 -235.42044 -235.42044 115.49261 -125.52228 -0.35169876 472.3518 -235.42044 0 1791700 -235.42585 -235.42585 -12.489654 -11.466536 4.1350517 -30.137478 -235.42585 0 1791800 -235.42592 -235.42592 -0.94318182 -0.028046083 -0.37011566 -2.4313837 -235.42592 0 1791900 -235.42592 -235.42592 -0.39894349 0.016221024 -0.84372499 -0.3693265 -235.42592 0 1792000 -235.42592 -235.42592 -0.67727396 -2.3924105 0.82705179 -0.46646313 -235.42592 0 1792100 -235.42592 -235.42592 0.0035963788 0.033327702 0.027686135 -0.0502247 -235.42592 0 1792200 -235.42592 -235.42592 -0.012495987 -0.06408298 -0.015496774 0.042091792 -235.42592 0 1792300 -235.42592 -235.42592 -0.032250252 -0.047166475 -0.018773445 -0.030810835 -235.42592 0 1792376 -235.42592 -235.42592 0.0022290934 0.0034636021 0.0010175995 0.0022060787 -235.42592 0 Loop time of 15.9681 on 1 procs for 762 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 = -235.420439697 -235.425923048 -235.425923048 Force two-norm initial, final = 1.09242 1.16803e-05 Force max component initial, final = 1.0294 7.55235e-06 Final line search alpha, max atom move = 1 7.55235e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.234 | 14.234 | 14.234 | 0.0 | 89.14 Neigh | 0.61926 | 0.61926 | 0.61926 | 0.0 | 3.88 Comm | 0.35616 | 0.35616 | 0.35616 | 0.0 | 2.23 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.01 Other | | 0.7559 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 93 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 : 1792376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792376 -235.31456 -235.31456 115.41787 -133.44536 6.5408176 473.15816 -235.31456 0 1792400 -235.31929 -235.31929 -34.345886 -59.434937 -13.993849 -29.608873 -235.31929 0 1792500 -235.3199 -235.3199 1.5938205 4.1296591 -4.5383829 5.1901853 -235.3199 0 1792600 -235.31992 -235.31992 -0.016510265 1.1911683 1.4090654 -2.6497644 -235.31992 0 1792700 -235.31992 -235.31992 0.026260449 0.0160544 -0.053111283 0.11583823 -235.31992 0 1792800 -235.31992 -235.31992 -0.0038331995 -0.00030818207 -0.0098206395 -0.001370777 -235.31992 0 1792900 -235.31992 -235.31992 0.00010089928 -0.00094976001 -0.001540748 0.0027932059 -235.31992 0 1793000 -235.31992 -235.31992 2.3676323e-05 6.1157347e-05 -4.2219553e-05 5.2091174e-05 -235.31992 0 1793100 -235.31992 -235.31992 -4.3489211e-08 -8.0554284e-08 -6.5300513e-08 1.5387163e-08 -235.31992 0 1793122 -235.31992 -235.31992 -7.3688563e-07 -9.4230976e-07 -6.601226e-07 -6.0822453e-07 -235.31992 0 Loop time of 15.9622 on 1 procs for 746 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 = -235.314556326 -235.319919744 -235.319919744 Force two-norm initial, final = 1.0984 2.84108e-09 Force max component initial, final = 1.03148 2.05534e-09 Final line search alpha, max atom move = 1 2.05534e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.867 | 13.867 | 13.867 | 0.0 | 86.87 Neigh | 0.96801 | 0.96801 | 0.96801 | 0.0 | 6.06 Comm | 0.46867 | 0.46867 | 0.46867 | 0.0 | 2.94 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.018587 | 0.018587 | 0.018587 | 0.0 | 0.12 Other | | 0.6398 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 122 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 : 1793122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793122 -235.21634 -235.21634 108.45508 -132.1118 10.567449 446.90959 -235.21634 0 1793200 -235.22096 -235.22096 16.714686 20.339791 -11.229964 41.034231 -235.22096 0 1793300 -235.22105 -235.22105 0.25322048 -2.8913267 -0.22092846 3.8719166 -235.22105 0 1793400 -235.22105 -235.22105 -0.55091185 -1.0240427 -0.30546555 -0.32322734 -235.22105 0 1793500 -235.22105 -235.22105 -0.59191511 -0.87537446 -0.54779491 -0.35257597 -235.22105 0 1793600 -235.22105 -235.22105 -0.035470794 0.0077255368 -0.028615334 -0.085522584 -235.22105 0 1793700 -235.22105 -235.22105 0.0051879151 0.0082231666 0.013171883 -0.0058313039 -235.22105 0 1793800 -235.22105 -235.22105 0.0060280737 0.0060035302 0.0046531833 0.0074275075 -235.22105 0 1793900 -235.22105 -235.22105 -4.3604104e-06 -1.6068733e-05 -5.6382525e-06 8.6257538e-06 -235.22105 0 1794000 -235.22105 -235.22105 -8.2797114e-10 -3.1693496e-09 -5.2710663e-09 5.9565024e-09 -235.22105 0 1794061 -235.22105 -235.22105 1.6578359e-09 1.5380765e-09 1.2742797e-09 2.1611516e-09 -235.22105 0 Loop time of 19.6854 on 1 procs for 939 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 = -235.216344859 -235.221049037 -235.221049037 Force two-norm initial, final = 1.04109 9.88282e-12 Force max component initial, final = 0.974578 4.71233e-12 Final line search alpha, max atom move = 1 4.71233e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.359 | 17.359 | 17.359 | 0.0 | 88.18 Neigh | 0.83795 | 0.83795 | 0.83795 | 0.0 | 4.26 Comm | 0.43879 | 0.43879 | 0.43879 | 0.0 | 2.23 Output | 0.016863 | 0.016863 | 0.016863 | 0.0 | 0.09 Modify | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 0.01 Other | | 1.03 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1794061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794061 -235.12945 -235.12945 97.265458 -121.70813 11.903876 401.60063 -235.12945 0 1794100 -235.13302 -235.13302 -29.03745 -5.6667752 -66.45444 -14.991136 -235.13302 0 1794200 -235.13319 -235.13319 -0.80480595 -1.6651372 -1.2837759 0.53449535 -235.13319 0 1794300 -235.1332 -235.1332 0.076601795 0.24857382 -0.27635646 0.25758803 -235.1332 0 1794400 -235.1332 -235.1332 -0.21495065 -0.21575074 0.024923615 -0.45402482 -235.1332 0 1794500 -235.1332 -235.1332 -0.023703676 -0.038288712 -0.025778063 -0.0070442538 -235.1332 0 1794593 -235.1332 -235.1332 0.0048915425 0.012428037 -0.0027356505 0.0049822415 -235.1332 0 Loop time of 11.6213 on 1 procs for 532 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 = -235.129451209 -235.133199285 -235.133199285 Force two-norm initial, final = 0.937367 2.99342e-05 Force max component initial, final = 0.876051 2.71228e-05 Final line search alpha, max atom move = 1 2.71228e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6748 | 9.6748 | 9.6748 | 0.0 | 83.25 Neigh | 0.92568 | 0.92568 | 0.92568 | 0.0 | 7.97 Comm | 0.29417 | 0.29417 | 0.29417 | 0.0 | 2.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.01 Other | | 0.7247 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 117 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 : 1794593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794593 -235.05629 -235.05629 82.058417 -106.36511 11.380821 341.15954 -235.05629 0 1794600 -235.0581 -235.0581 -12.133039 -19.159922 -6.6975955 -10.541598 -235.0581 0 1794700 -235.05896 -235.05896 -0.6635525 -1.9346348 1.5908076 -1.6468303 -235.05896 0 1794800 -235.05897 -235.05897 -1.4429214 -0.60065705 -2.4034667 -1.3246403 -235.05897 0 1794900 -235.05898 -235.05898 0.6180819 1.0102893 0.88723007 -0.043273681 -235.05898 0 1795000 -235.05898 -235.05898 0.46178699 0.12301944 1.0653043 0.19703717 -235.05898 0 1795100 -235.05898 -235.05898 -0.11124282 -0.10770865 -0.13985233 -0.086167478 -235.05898 0 1795200 -235.05898 -235.05898 -0.10796259 -0.090270664 0.021748953 -0.25536607 -235.05898 0 1795300 -235.05898 -235.05898 0.0040169486 0.088295619 0.028774469 -0.10501924 -235.05898 0 1795385 -235.05898 -235.05898 -0.00061140724 -0.0010141525 -0.0019630884 0.0011430192 -235.05898 0 Loop time of 16.3479 on 1 procs for 792 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 = -235.056288023 -235.05897789 -235.05897789 Force two-norm initial, final = 0.798228 6.45621e-06 Force max component initial, final = 0.744422 4.28432e-06 Final line search alpha, max atom move = 1 4.28432e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.267 | 14.267 | 14.267 | 0.0 | 87.27 Neigh | 0.60742 | 0.60742 | 0.60742 | 0.0 | 3.72 Comm | 0.39016 | 0.39016 | 0.39016 | 0.0 | 2.39 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.018508 | 0.018508 | 0.018508 | 0.0 | 0.11 Other | | 1.064 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1795385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795385 -234.9984 -234.9984 65.517198 -85.873238 9.7288087 272.69602 -234.9984 0 1795400 -234.99983 -234.99983 2.587878 0.057923919 -0.51941609 8.2251262 -234.99983 0 1795500 -235.00009 -235.00009 -1.7229112 -2.1354281 1.6714819 -4.7047875 -235.00009 0 1795600 -235.0001 -235.0001 0.24173861 0.11660644 0.20803311 0.40057627 -235.0001 0 1795700 -235.0001 -235.0001 -0.072465866 0.27105473 -0.32253082 -0.16592151 -235.0001 0 1795800 -235.0001 -235.0001 -0.074976893 -0.052984859 -0.06465559 -0.10729023 -235.0001 0 1795900 -235.0001 -235.0001 0.046459599 -0.026557217 -0.015404265 0.18134028 -235.0001 0 1796000 -235.0001 -235.0001 0.069699649 0.049681992 0.060217396 0.099199559 -235.0001 0 1796100 -235.0001 -235.0001 0.0028820507 0.0038520191 0.00096929979 0.0038248334 -235.0001 0 1796111 -235.0001 -235.0001 0.00068084918 0.0092689019 -0.0020046026 -0.0052217518 -235.0001 0 Loop time of 14.9782 on 1 procs for 726 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 = -234.998397711 -235.000103591 -235.000103591 Force two-norm initial, final = 0.638524 2.9096e-05 Force max component initial, final = 0.595182 2.02363e-05 Final line search alpha, max atom move = 1 2.02363e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 88.42 Neigh | 0.54375 | 0.54375 | 0.54375 | 0.0 | 3.63 Comm | 0.32607 | 0.32607 | 0.32607 | 0.0 | 2.18 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 0.8624 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1796111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796111 -234.95676 -234.95676 46.906625 -63.011901 7.3905884 196.34119 -234.95676 0 1796200 -234.95764 -234.95764 -0.59654513 -0.45309776 -0.60393773 -0.73259991 -234.95764 0 1796300 -234.95765 -234.95765 -0.011689689 0.13919449 0.34968645 -0.52395001 -234.95765 0 1796400 -234.95765 -234.95765 -0.032255458 0.058233599 -0.15105607 -0.003943899 -234.95765 0 1796500 -234.95765 -234.95765 0.033802326 0.1005007 0.05100067 -0.050094394 -234.95765 0 1796600 -234.95765 -234.95765 0.0086046134 0.010643402 -0.033352166 0.048522604 -234.95765 0 1796700 -234.95765 -234.95765 -0.040927693 -0.02838943 0.060394215 -0.15478786 -234.95765 0 1796800 -234.95765 -234.95765 0.00085786631 -0.047965692 0.010798905 0.039740386 -234.95765 0 1796900 -234.95765 -234.95765 -0.036417794 -0.033949358 -0.041446776 -0.033857248 -234.95765 0 1797000 -234.95765 -234.95765 -0.00013464418 -0.00011747248 -0.0001333778 -0.00015308224 -234.95765 0 1797100 -234.95765 -234.95765 -7.5172955e-06 -1.1706656e-05 -3.8688144e-06 -6.9764159e-06 -234.95765 0 1797200 -234.95765 -234.95765 7.018023e-09 -2.5939811e-07 2.708491e-07 9.6030786e-09 -234.95765 0 Loop time of 22.0855 on 1 procs for 1089 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 = -234.956758701 -234.957654736 -234.957654736 Force two-norm initial, final = 0.460623 1.20256e-09 Force max component initial, final = 0.42862 5.91339e-10 Final line search alpha, max atom move = 1 5.91339e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.077 | 20.077 | 20.077 | 0.0 | 90.91 Neigh | 0.36906 | 0.36906 | 0.36906 | 0.0 | 1.67 Comm | 0.49614 | 0.49614 | 0.49614 | 0.0 | 2.25 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.0030944 | 0.0030944 | 0.0030944 | 0.0 | 0.01 Other | | 1.139 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1797200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797200 -234.93191 -234.93191 28.31865 -37.677923 4.7680475 117.86583 -234.93191 0 1797300 -234.93224 -234.93224 0.95268795 2.5532398 -0.9353471 1.2401712 -234.93224 0 1797400 -234.93224 -234.93224 -0.35250597 -0.87205848 0.48483173 -0.67029117 -234.93224 0 1797500 -234.93224 -234.93224 0.50639406 1.136887 0.36352209 0.018773072 -234.93224 0 1797600 -234.93224 -234.93224 -0.22536565 -0.97393101 -0.45982454 0.75765859 -234.93224 0 1797700 -234.93224 -234.93224 -0.00093208904 0.0046448119 4.2019435e-06 -0.007445281 -234.93224 0 1797800 -234.93224 -234.93224 0.0019209705 -0.00046141357 0.0024307328 0.0037935922 -234.93224 0 1797900 -234.93224 -234.93224 -0.0006397169 -0.00075215906 -0.00094490742 -0.00022208422 -234.93224 0 1798000 -234.93224 -234.93224 7.7191224e-08 1.343234e-07 4.3936638e-08 5.3313636e-08 -234.93224 0 1798002 -234.93224 -234.93224 3.2824036e-10 -4.3818539e-10 1.064604e-09 3.5830247e-10 -234.93224 0 Loop time of 16.2013 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 = -234.931910639 -234.932240081 -234.932240081 Force two-norm initial, final = 0.276545 2.06194e-11 Force max component initial, final = 0.257344 4.60949e-12 Final line search alpha, max atom move = 1 4.60949e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.838 | 14.838 | 14.838 | 0.0 | 91.58 Neigh | 0.24209 | 0.24209 | 0.24209 | 0.0 | 1.49 Comm | 0.25504 | 0.25504 | 0.25504 | 0.0 | 1.57 Output | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.10 Modify | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 0.02 Other | | 0.8472 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798002 -234.92412 -234.92412 8.3780443 -12.649143 1.3500169 36.433259 -234.92412 0 1798100 -234.92416 -234.92416 0.13926951 -0.045657728 0.4808146 -0.01734835 -234.92416 0 1798200 -234.92416 -234.92416 -0.17477305 0.36008384 0.026123794 -0.91052678 -234.92416 0 1798300 -234.92416 -234.92416 -0.19290035 -0.25275017 -0.091011754 -0.23493912 -234.92416 0 1798400 -234.92416 -234.92416 0.0078769581 -0.030417934 -0.03193325 0.085982058 -234.92416 0 1798500 -234.92416 -234.92416 0.11320555 0.095815907 -0.0051226408 0.2489234 -234.92416 0 1798600 -234.92416 -234.92416 0.0025586141 0.0052235051 -0.0011418091 0.0035941464 -234.92416 0 1798700 -234.92416 -234.92416 0.0025628936 0.0017910193 0.00017226683 0.0057253948 -234.92416 0 1798800 -234.92416 -234.92416 2.5869821e-06 7.4705755e-06 7.0877249e-06 -6.7973541e-06 -234.92416 0 1798827 -234.92416 -234.92416 -9.6950891e-10 7.9302492e-09 4.0973177e-09 -1.4936094e-08 -234.92416 0 Loop time of 16.5783 on 1 procs for 825 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 = -234.924115402 -234.924158676 -234.924158676 Force two-norm initial, final = 0.0868511 6.05138e-10 Force max component initial, final = 0.0795544 1.57715e-10 Final line search alpha, max atom move = 1 1.57715e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.241 | 15.241 | 15.241 | 0.0 | 91.93 Neigh | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.72 Comm | 0.28329 | 0.28329 | 0.28329 | 0.0 | 1.71 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.01 Other | | 0.9309 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1798827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798827 -234.93345 -234.93345 -10.522177 13.313055 -1.6469348 -43.232651 -234.93345 0 1798900 -234.9335 -234.9335 -0.01145371 0.65143218 -0.12433151 -0.5614618 -234.9335 0 1799000 -234.9335 -234.9335 -0.43091294 -0.67755987 -0.45314324 -0.1620357 -234.9335 0 1799100 -234.9335 -234.9335 0.060372104 -0.60612313 0.08069793 0.70654151 -234.9335 0 1799200 -234.9335 -234.9335 0.015225888 -0.05944751 0.010663008 0.094462165 -234.9335 0 1799300 -234.9335 -234.9335 0.0086487089 0.029973083 0.0088722831 -0.012899239 -234.9335 0 1799400 -234.9335 -234.9335 -0.00015780199 0.0011038559 -0.0026929472 0.0011156854 -234.9335 0 1799500 -234.9335 -234.9335 -0.0087661974 0.00042850434 -0.014195636 -0.01253146 -234.9335 0 1799600 -234.9335 -234.9335 -5.125545e-05 -2.5526203e-05 -0.00030684518 0.00017860503 -234.9335 0 1799700 -234.9335 -234.9335 -3.6200635e-08 -8.8323716e-08 -3.6360846e-08 1.6082656e-08 -234.9335 0 1799800 -234.9335 -234.9335 1.5656473e-09 -2.9859629e-10 2.4780201e-09 2.5175181e-09 -234.9335 0 1799836 -234.9335 -234.9335 8.9895378e-10 -5.2458638e-10 -1.7163201e-09 4.9377678e-09 -234.9335 0 Loop time of 20.271 on 1 procs for 1009 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 = -234.933449741 -234.933503958 -234.933503958 Force two-norm initial, final = 0.101542 1.3073e-11 Force max component initial, final = 0.094404 1.07823e-11 Final line search alpha, max atom move = 1 1.07823e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 91.88 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 0.95 Comm | 0.31037 | 0.31037 | 0.31037 | 0.0 | 1.53 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.019306 | 0.019306 | 0.019306 | 0.0 | 0.10 Other | | 1.122 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799836 -234.95981 -234.95981 -28.034742 39.151639 -3.851942 -119.40392 -234.95981 0 1799900 -234.96015 -234.96015 0.39189467 0.94510907 0.33174412 -0.10116918 -234.96015 0 1800000 -234.96016 -234.96016 0.1319255 0.30307154 0.055037967 0.037666993 -234.96016 0 1800100 -234.96016 -234.96016 0.11468601 0.16504498 0.075464486 0.10354856 -234.96016 0 1800200 -234.96016 -234.96016 0.050742741 0.044671727 0.041504038 0.066052457 -234.96016 0 1800300 -234.96016 -234.96016 -0.029861905 -0.038934199 0.021717753 -0.072369269 -234.96016 0 1800400 -234.96016 -234.96016 -0.0017089738 0.021243495 -0.043251883 0.016881467 -234.96016 0 1800500 -234.96016 -234.96016 -0.0046106226 -0.021799191 0.028126412 -0.020159089 -234.96016 0 1800600 -234.96016 -234.96016 -0.00026509483 -0.00045209197 -0.00042436928 8.1176762e-05 -234.96016 0 1800700 -234.96016 -234.96016 -2.8206193e-07 -3.3950683e-07 -5.7461815e-07 6.7939176e-08 -234.96016 0 1800790 -234.96016 -234.96016 1.0670506e-08 -2.4642044e-08 8.5855566e-09 4.8068004e-08 -234.96016 0 Loop time of 19.206 on 1 procs for 954 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 = -234.95980506 -234.960157702 -234.960157702 Force two-norm initial, final = 0.280803 1.20118e-10 Force max component initial, final = 0.260725 1.04961e-10 Final line search alpha, max atom move = 1 1.04961e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.427 | 17.427 | 17.427 | 0.0 | 90.74 Neigh | 0.21912 | 0.21912 | 0.21912 | 0.0 | 1.14 Comm | 0.38097 | 0.38097 | 0.38097 | 0.0 | 1.98 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.0029442 | 0.0029442 | 0.0029442 | 0.0 | 0.02 Other | | 1.176 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1800790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800790 -235.0029 -235.0029 -46.99805 61.502926 -7.351213 -195.14586 -235.0029 0 1800800 -235.0036 -235.0036 75.24055 16.312668 121.70239 87.706589 -235.0036 0 1800900 -235.00381 -235.00381 1.1292985 3.5152625 3.3036718 -3.4310389 -235.00381 0 1801000 -235.00382 -235.00382 0.91272112 1.013412 0.1967956 1.5279558 -235.00382 0 1801100 -235.00382 -235.00382 0.058049061 -0.26885744 0.38888743 0.05411719 -235.00382 0 1801200 -235.00382 -235.00382 -0.06923116 0.98081573 -0.38922666 -0.79928255 -235.00382 0 1801300 -235.00382 -235.00382 0.043431639 0.01566924 0.085776747 0.028848931 -235.00382 0 1801400 -235.00382 -235.00382 0.00091403107 -0.00036953654 0.0012217584 0.0018898714 -235.00382 0 1801500 -235.00382 -235.00382 1.2515938e-06 -1.8286041e-06 3.8810089e-06 1.7023766e-06 -235.00382 0 1801600 -235.00382 -235.00382 1.7584808e-08 -4.0185748e-09 -1.4202849e-08 7.0975847e-08 -235.00382 0 1801619 -235.00382 -235.00382 -2.206139e-08 -2.6809563e-08 9.8420132e-09 -4.9216621e-08 -235.00382 0 Loop time of 17.3431 on 1 procs for 829 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 = -235.002900925 -235.003823811 -235.003823811 Force two-norm initial, final = 0.457006 1.33085e-10 Force max component initial, final = 0.426071 1.0746e-10 Final line search alpha, max atom move = 1 1.0746e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 87.65 Neigh | 0.79718 | 0.79718 | 0.79718 | 0.0 | 4.60 Comm | 0.27409 | 0.27409 | 0.27409 | 0.0 | 1.58 Output | 0.016725 | 0.016725 | 0.016725 | 0.0 | 0.10 Modify | 0.018679 | 0.018679 | 0.018679 | 0.0 | 0.11 Other | | 1.035 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801619 -235.06216 -235.06216 -63.8054 81.537288 -9.7456873 -263.2078 -235.06216 0 1801700 -235.06384 -235.06384 -1.5918263 -0.095839657 -7.3382274 2.6585882 -235.06384 0 1801800 -235.06386 -235.06386 2.274336 3.7672031 2.4312437 0.62456139 -235.06386 0 1801900 -235.06387 -235.06387 -1.6948791 -0.56222086 -1.0180205 -3.5043959 -235.06387 0 1802000 -235.06387 -235.06387 0.1994243 0.23041657 0.13678258 0.23107376 -235.06387 0 1802100 -235.06387 -235.06387 -0.0041818476 0.1370611 -0.12319746 -0.026409186 -235.06387 0 1802200 -235.06387 -235.06387 0.030471007 0.0073416719 0.062958736 0.021112613 -235.06387 0 1802300 -235.06387 -235.06387 -0.042103673 -0.049674343 -0.046990447 -0.029646227 -235.06387 0 1802400 -235.06387 -235.06387 -5.9042379e-05 0.00062437173 -0.00093060374 0.00012910487 -235.06387 0 1802500 -235.06387 -235.06387 -2.9617075e-07 -2.1456922e-06 1.1220699e-06 1.351101e-07 -235.06387 0 1802600 -235.06387 -235.06387 1.8223521e-09 -2.7279995e-08 1.4193363e-08 1.8553688e-08 -235.06387 0 1802700 -235.06387 -235.06387 3.1303293e-10 6.1564978e-10 -2.5038881e-10 5.7383783e-10 -235.06387 0 1802723 -235.06387 -235.06387 4.6797712e-10 9.9262208e-10 1.0747741e-09 -6.6346487e-10 -235.06387 0 Loop time of 23.0214 on 1 procs for 1104 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 = -235.062161 -235.063872461 -235.063872461 Force two-norm initial, final = 0.615563 4.9e-12 Force max component initial, final = 0.574583 2.34587e-12 Final line search alpha, max atom move = 1 2.34587e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.419 | 20.419 | 20.419 | 0.0 | 88.70 Neigh | 0.87883 | 0.87883 | 0.87883 | 0.0 | 3.82 Comm | 0.53159 | 0.53159 | 0.53159 | 0.0 | 2.31 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.0033512 | 0.0033512 | 0.0033512 | 0.0 | 0.01 Other | | 1.188 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 138 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 : 1802723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802723 -235.13654 -235.13654 -78.030431 100.75394 -10.343215 -324.50202 -235.13654 0 1802800 -235.13914 -235.13914 -2.5129798 1.1384279 -16.008816 7.3314487 -235.13914 0 1802900 -235.13918 -235.13918 0.43156619 -1.0536476 1.5149107 0.8334354 -235.13918 0 1803000 -235.13918 -235.13918 -0.007971896 -0.16648306 -0.06188221 0.20444958 -235.13918 0 1803100 -235.13918 -235.13918 -0.26299433 -0.43460342 -0.14541874 -0.20896082 -235.13918 0 1803200 -235.13918 -235.13918 -0.093973648 -0.17568377 -0.025775828 -0.080461345 -235.13918 0 1803300 -235.13918 -235.13918 0.0035946517 -0.012903333 0.0058211895 0.017866099 -235.13918 0 1803400 -235.13918 -235.13918 -0.021743361 -0.036916972 -0.0058288394 -0.022484271 -235.13918 0 1803500 -235.13918 -235.13918 0.0023641122 0.0064028836 0.0071414856 -0.0064520328 -235.13918 0 1803600 -235.13918 -235.13918 5.1680761e-05 0.00010338627 0.00010411503 -5.2459013e-05 -235.13918 0 1803700 -235.13918 -235.13918 2.9810661e-08 1.1667841e-07 -1.3834225e-07 1.1109582e-07 -235.13918 0 1803800 -235.13918 -235.13918 -1.8931557e-09 -1.293375e-09 -1.0711185e-09 -3.3149735e-09 -235.13918 0 1803898 -235.13918 -235.13918 4.9063762e-09 1.0765193e-08 -4.3090477e-09 8.2629833e-09 -235.13918 0 Loop time of 24.2381 on 1 procs for 1175 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 = -235.136543936 -235.139182239 -235.139182239 Force two-norm initial, final = 0.758938 3.12266e-11 Force max component initial, final = 0.708239 2.34863e-11 Final line search alpha, max atom move = 1 2.34863e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.573 | 21.573 | 21.573 | 0.0 | 89.01 Neigh | 0.72317 | 0.72317 | 0.72317 | 0.0 | 2.98 Comm | 0.55474 | 0.55474 | 0.55474 | 0.0 | 2.29 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0035822 | 0.0035822 | 0.0035822 | 0.0 | 0.01 Other | | 1.383 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 101 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 : 1803898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803898 -235.22433 -235.22433 -90.838041 113.86952 -10.355664 -376.02798 -235.22433 0 1803900 -235.22459 -235.22459 -45.017489 -66.098084 -59.339747 -9.6146351 -235.22459 0 1804000 -235.22794 -235.22794 5.7780662 9.8056003 4.4664667 3.0621315 -235.22794 0 1804100 -235.22795 -235.22795 -1.4754988 -0.83185584 -1.3187874 -2.2758533 -235.22795 0 1804200 -235.22795 -235.22795 -0.32359015 -0.17033529 -0.26587753 -0.53455764 -235.22795 0 1804300 -235.22795 -235.22795 -0.038562328 -0.037840969 -0.021761421 -0.056084593 -235.22795 0 1804400 -235.22795 -235.22795 0.068172552 0.088228739 0.050702581 0.065586336 -235.22795 0 1804500 -235.22795 -235.22795 0.013402871 0.04243372 0.040606795 -0.042831902 -235.22795 0 1804543 -235.22795 -235.22795 0.0052267759 0.0029816738 -0.00059657436 0.013295228 -235.22795 0 Loop time of 13.5658 on 1 procs for 645 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 = -235.224334089 -235.227950815 -235.227950815 Force two-norm initial, final = 0.877583 4.67348e-05 Force max component initial, final = 0.820487 2.90125e-05 Final line search alpha, max atom move = 1 2.90125e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 87.94 Neigh | 0.70784 | 0.70784 | 0.70784 | 0.0 | 5.22 Comm | 0.29698 | 0.29698 | 0.29698 | 0.0 | 2.19 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.01 Other | | 0.629 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 91 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 : 1804543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804543 -235.32301 -235.32301 -100.18415 121.86953 -8.5895216 -413.83246 -235.32301 0 1804600 -235.32733 -235.32733 -11.505184 -27.545464 -10.469036 3.4989483 -235.32733 0 1804700 -235.32747 -235.32747 9.5539581 9.3213295 10.71846 8.6220845 -235.32747 0 1804800 -235.32748 -235.32748 0.18448653 -1.8179243 0.8588845 1.5124994 -235.32748 0 1804900 -235.32748 -235.32748 0.073800027 0.16537761 0.00733445 0.048688018 -235.32748 0 1805000 -235.32748 -235.32748 -0.00036921592 -0.00088510166 -0.0070326793 0.0068101332 -235.32748 0 1805100 -235.32748 -235.32748 -0.010794241 -0.016023407 -0.0021140543 -0.014245264 -235.32748 0 1805200 -235.32748 -235.32748 -0.0010843414 -0.00096238615 -0.00053650239 -0.0017541358 -235.32748 0 1805300 -235.32748 -235.32748 -5.8785007e-05 -0.00018322522 6.2922561e-05 -5.6052361e-05 -235.32748 0 1805400 -235.32748 -235.32748 9.5811388e-08 1.4808947e-07 2.361921e-08 1.1572549e-07 -235.32748 0 1805492 -235.32748 -235.32748 -4.0708985e-09 -1.1756072e-08 -7.6115311e-09 7.1549081e-09 -235.32748 0 Loop time of 19.8841 on 1 procs for 949 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 = -235.323005243 -235.327482298 -235.327482298 Force two-norm initial, final = 0.96367 3.52092e-11 Force max component initial, final = 0.90271 2.56308e-11 Final line search alpha, max atom move = 1 2.56308e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.539 | 17.539 | 17.539 | 0.0 | 88.20 Neigh | 0.91809 | 0.91809 | 0.91809 | 0.0 | 4.62 Comm | 0.41401 | 0.41401 | 0.41401 | 0.0 | 2.08 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.09 Other | | 0.994 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805492 -235.42874 -235.42874 -106.28324 121.74096 -4.9293204 -435.66137 -235.42874 0 1805500 -235.43211 -235.43211 -13.856043 -18.948205 3.5503898 -26.170314 -235.43211 0 1805600 -235.43376 -235.43376 -5.7480881 10.989238 -16.295139 -11.938364 -235.43376 0 1805700 -235.43379 -235.43379 -0.55691194 -2.8338961 1.3463717 -0.1832114 -235.43379 0 1805800 -235.43379 -235.43379 -1.168451 -2.9051291 -1.2852038 0.68498004 -235.43379 0 1805900 -235.43379 -235.43379 -0.47699906 0.37474417 0.033057787 -1.8387991 -235.43379 0 1806000 -235.43379 -235.43379 -0.23567206 -0.22993618 -0.01430403 -0.46277598 -235.43379 0 1806100 -235.43379 -235.43379 0.1269387 0.22577383 0.33970839 -0.1846661 -235.43379 0 1806200 -235.43379 -235.43379 0.0028983379 0.020810838 0.010071726 -0.02218755 -235.43379 0 1806300 -235.43379 -235.43379 0.0036021646 0.0041772864 0.007274564 -0.00064535673 -235.43379 0 1806345 -235.43379 -235.43379 -5.8281597e-06 4.0657807e-05 1.4737205e-05 -7.2879491e-05 -235.43379 0 Loop time of 18.1528 on 1 procs for 853 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 = -235.428736137 -235.433793423 -235.433793423 Force two-norm initial, final = 1.0105 2.03548e-07 Force max component initial, final = 0.950025 1.58946e-07 Final line search alpha, max atom move = 1 1.58946e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.645 | 15.645 | 15.645 | 0.0 | 86.19 Neigh | 1.1271 | 1.1271 | 1.1271 | 0.0 | 6.21 Comm | 0.40098 | 0.40098 | 0.40098 | 0.0 | 2.21 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 0.01 Other | | 0.9763 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 149 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806345 -235.53629 -235.53629 -105.63834 113.94472 1.4957455 -432.35548 -235.53629 0 1806400 -235.54124 -235.54124 -21.128049 -36.437969 -10.951636 -15.994542 -235.54124 0 1806500 -235.5414 -235.5414 -3.2679273 -0.8647724 -14.765328 5.8263187 -235.5414 0 1806600 -235.54141 -235.54141 -0.44403587 -0.92171933 -0.083771232 -0.32661704 -235.54141 0 1806700 -235.54141 -235.54141 0.10544576 0.085692071 0.093238598 0.1374066 -235.54141 0 1806800 -235.54141 -235.54141 0.15688645 0.31047232 0.16860452 -0.0084174921 -235.54141 0 1806866 -235.54141 -235.54141 0.00069468619 0.0025834954 -0.00072626209 0.00022682522 -235.54141 0 Loop time of 11.437 on 1 procs for 521 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 = -235.536292346 -235.541413943 -235.541413943 Force two-norm initial, final = 0.999282 8.78146e-06 Force max component initial, final = 0.942508 5.62879e-06 Final line search alpha, max atom move = 1 5.62879e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4435 | 9.4435 | 9.4435 | 0.0 | 82.57 Neigh | 1.0211 | 1.0211 | 1.0211 | 0.0 | 8.93 Comm | 0.38265 | 0.38265 | 0.38265 | 0.0 | 3.35 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.01 Other | | 0.5879 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1806866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806866 -235.63882 -235.63882 -99.551933 94.490245 10.845147 -403.99119 -235.63882 0 1806900 -235.64307 -235.64307 6.6647633 -51.279687 44.463692 26.810284 -235.64307 0 1807000 -235.64339 -235.64339 -0.020203595 0.19640184 0.55834124 -0.81535386 -235.64339 0 1807100 -235.64339 -235.64339 0.53516716 0.80416358 0.4857528 0.31558508 -235.64339 0 1807200 -235.64339 -235.64339 0.14281093 -0.43875375 -0.18692405 1.0541106 -235.64339 0 1807300 -235.64339 -235.64339 0.044467005 -0.47420872 0.13130341 0.47630633 -235.64339 0 1807400 -235.64339 -235.64339 -0.063105142 0.043783099 -0.015183249 -0.21791527 -235.64339 0 1807500 -235.64339 -235.64339 0.053471308 0.060396831 0.013488368 0.086528725 -235.64339 0 1807600 -235.64339 -235.64339 -9.2534739e-06 0.00039044181 0.0049381234 -0.0053563256 -235.64339 0 1807635 -235.64339 -235.64339 0.00046648224 0.00015227975 0.0008524405 0.00039472646 -235.64339 0 Loop time of 16.1326 on 1 procs for 769 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 = -235.638821919 -235.643390703 -235.643390703 Force two-norm initial, final = 0.928097 3.61054e-06 Force max component initial, final = 0.880398 1.85725e-06 Final line search alpha, max atom move = 1 1.85725e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 87.74 Neigh | 0.70781 | 0.70781 | 0.70781 | 0.0 | 4.39 Comm | 0.29606 | 0.29606 | 0.29606 | 0.0 | 1.84 Output | 0.016637 | 0.016637 | 0.016637 | 0.0 | 0.10 Modify | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.11 Other | | 0.9386 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1807635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807635 -235.72826 -235.72826 -86.004689 64.610699 23.9493 -346.57406 -235.72826 0 1807700 -235.73157 -235.73157 -30.873624 -18.093106 -66.221881 -8.3058863 -235.73157 0 1807800 -235.73167 -235.73167 -0.86104384 -2.3246043 0.13919274 -0.39771998 -235.73167 0 1807900 -235.73167 -235.73167 0.079462912 -0.65305403 -0.55324945 1.4446922 -235.73167 0 1808000 -235.73168 -235.73168 -0.03088135 0.21511183 -0.24794707 -0.059808808 -235.73168 0 1808100 -235.73168 -235.73168 -0.078718159 -0.14450633 -0.021287337 -0.070360809 -235.73168 0 1808200 -235.73168 -235.73168 -0.064821919 -0.047358996 -0.068083782 -0.079022978 -235.73168 0 1808300 -235.73168 -235.73168 -0.0042575492 -0.010712762 -0.010372856 0.0083129709 -235.73168 0 1808314 -235.73168 -235.73168 -0.022567506 -0.018770329 -0.020224405 -0.028707786 -235.73168 0 Loop time of 14.4989 on 1 procs for 679 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 = -235.728256488 -235.731675437 -235.731675437 Force two-norm initial, final = 0.790682 9.49767e-05 Force max component initial, final = 0.755055 6.2553e-05 Final line search alpha, max atom move = 1 6.2553e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.362 | 12.362 | 12.362 | 0.0 | 85.26 Neigh | 0.98176 | 0.98176 | 0.98176 | 0.0 | 6.77 Comm | 0.32494 | 0.32494 | 0.32494 | 0.0 | 2.24 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 0.8277 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808314 -235.79633 -235.79633 -64.655102 25.603713 39.582934 -259.15195 -235.79633 0 1808400 -235.79821 -235.79821 3.3083177 7.0899987 -0.50518601 3.3401405 -235.79821 0 1808500 -235.79828 -235.79828 -0.59053422 -0.43116072 -0.082689935 -1.257752 -235.79828 0 1808600 -235.79828 -235.79828 -0.12601932 0.32348171 -0.37572157 -0.3258181 -235.79828 0 1808700 -235.79828 -235.79828 -0.1120765 0.15714206 -0.94893583 0.45556427 -235.79828 0 1808800 -235.79828 -235.79828 0.085294551 0.023834928 0.13750568 0.094543047 -235.79828 0 1808900 -235.79828 -235.79828 -0.058983018 0.027409419 -0.16615875 -0.038199726 -235.79828 0 1809000 -235.79828 -235.79828 -0.022659139 -0.025108913 -0.10921006 0.066341555 -235.79828 0 1809100 -235.79828 -235.79828 0.0029252126 -0.0070600611 -0.0076842914 0.02351999 -235.79828 0 1809200 -235.79828 -235.79828 0.00075265261 -0.0017244776 0.0056439629 -0.0016615275 -235.79828 0 1809300 -235.79828 -235.79828 0.00070257885 0.0065267175 -0.0030040492 -0.0014149318 -235.79828 0 1809400 -235.79828 -235.79828 1.2048631e-05 3.5809677e-05 -1.630022e-05 1.6636437e-05 -235.79828 0 1809500 -235.79828 -235.79828 1.7283928e-08 3.4185954e-07 -3.4110804e-07 5.1100279e-08 -235.79828 0 1809534 -235.79828 -235.79828 -8.4985092e-09 -5.8640433e-10 6.1669694e-09 -3.1076093e-08 -235.79828 0 Loop time of 25.3038 on 1 procs for 1220 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 = -235.796327628 -235.798279954 -235.798279954 Force two-norm initial, final = 0.589861 1.04542e-10 Force max component initial, final = 0.564461 6.76953e-11 Final line search alpha, max atom move = 1 6.76953e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.39 | 22.39 | 22.39 | 0.0 | 88.49 Neigh | 1.0505 | 1.0505 | 1.0505 | 0.0 | 4.15 Comm | 0.50457 | 0.50457 | 0.50457 | 0.0 | 1.99 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.00 Modify | 0.019857 | 0.019857 | 0.019857 | 0.0 | 0.08 Other | | 1.338 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 150 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809534 -235.83629 -235.83629 -37.840967 -20.335799 56.744449 -149.93155 -235.83629 0 1809600 -235.83695 -235.83695 -7.7045241 -1.5878758 -9.7033586 -11.822338 -235.83695 0 1809700 -235.83697 -235.83697 -0.83703106 -0.89634691 0.56152772 -2.176274 -235.83697 0 1809800 -235.83697 -235.83697 0.81843293 0.77253662 0.91762095 0.76514123 -235.83697 0 1809900 -235.83697 -235.83697 -0.012813247 0.064806426 0.010421796 -0.11366796 -235.83697 0 1810000 -235.83697 -235.83697 -0.11481964 -0.18847377 -0.043667948 -0.11231719 -235.83697 0 1810100 -235.83697 -235.83697 0.0078311846 -0.021114743 0.038769506 0.0058387914 -235.83697 0 1810200 -235.83697 -235.83697 -9.6489242e-05 -0.0003016787 0.00019048835 -0.00017827738 -235.83697 0 1810300 -235.83697 -235.83697 1.0024023e-06 -0.00066336558 0.00071061044 -4.423765e-05 -235.83697 0 1810400 -235.83697 -235.83697 2.0866936e-08 1.6766827e-08 2.6774185e-08 1.9059795e-08 -235.83697 0 1810422 -235.83697 -235.83697 2.3256331e-08 2.8644859e-07 -1.8175201e-07 -3.4927585e-08 -235.83697 0 Loop time of 18.5225 on 1 procs for 888 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 = -235.836292778 -235.836974679 -235.836974679 Force two-norm initial, final = 0.361191 7.6723e-10 Force max component initial, final = 0.32651 6.2375e-10 Final line search alpha, max atom move = 1 6.2375e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 87.29 Neigh | 0.84124 | 0.84124 | 0.84124 | 0.0 | 4.54 Comm | 0.38245 | 0.38245 | 0.38245 | 0.0 | 2.06 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.01 Other | | 1.128 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 131 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 : 1810422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810422 -235.84487 -235.84487 -7.5145624 -66.836924 73.178642 -28.885405 -235.84487 0 1810500 -235.84494 -235.84494 0.057919769 0.55706564 0.10050369 -0.48381002 -235.84494 0 1810600 -235.84494 -235.84494 0.77949889 1.1391116 0.82933226 0.37005284 -235.84494 0 1810700 -235.84494 -235.84494 0.086784256 -0.33548369 0.20273439 0.39310207 -235.84494 0 1810800 -235.84494 -235.84494 -0.027009069 -0.094586213 0.0032118239 0.010347181 -235.84494 0 1810900 -235.84494 -235.84494 0.083636543 0.094343284 0.065594637 0.090971707 -235.84494 0 1811000 -235.84494 -235.84494 0.033641333 -0.002628624 0.033903937 0.069648687 -235.84494 0 1811100 -235.84494 -235.84494 0.025135584 0.090336931 -0.055467779 0.040537599 -235.84494 0 1811200 -235.84494 -235.84494 -0.00018340934 -0.00028063611 -0.00016357446 -0.00010601745 -235.84494 0 1811202 -235.84494 -235.84494 3.1772631e-05 2.805773e-05 6.0605774e-05 6.6543898e-06 -235.84494 0 Loop time of 15.6508 on 1 procs for 780 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 = -235.844865612 -235.844941716 -235.844941716 Force two-norm initial, final = 0.226076 2.97226e-07 Force max component initial, final = 0.159348 1.31951e-07 Final line search alpha, max atom move = 1 1.31951e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.215 | 14.215 | 14.215 | 0.0 | 90.82 Neigh | 0.18809 | 0.18809 | 0.18809 | 0.0 | 1.20 Comm | 0.30845 | 0.30845 | 0.30845 | 0.0 | 1.97 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0021424 | 0.0021424 | 0.0021424 | 0.0 | 0.01 Other | | 0.9372 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1811202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811202 -235.82339 -235.82339 21.831305 -109.12711 86.535075 88.085952 -235.82339 0 1811300 -235.82367 -235.82367 -2.2453024 -2.527781 -1.5609533 -2.647173 -235.82367 0 1811400 -235.82367 -235.82367 -0.18114779 0.14163205 0.14859088 -0.8336663 -235.82367 0 1811500 -235.82367 -235.82367 -0.23860372 -0.96414045 0.41581999 -0.16749069 -235.82367 0 1811600 -235.82367 -235.82367 -0.55303658 0.6171326 -0.37102208 -1.9052203 -235.82367 0 1811700 -235.82367 -235.82367 0.0018066001 -0.04028398 0.026696088 0.019007692 -235.82367 0 1811800 -235.82367 -235.82367 -0.00645092 -0.039663403 -0.034934764 0.055245407 -235.82367 0 1811900 -235.82367 -235.82367 0.013170656 0.026258012 -0.008535949 0.021789905 -235.82367 0 1812000 -235.82367 -235.82367 0.00019657384 -0.00092544615 0.00083364596 0.00068152172 -235.82367 0 1812100 -235.82367 -235.82367 3.6218679e-07 4.3865842e-07 4.4902747e-07 1.9887446e-07 -235.82367 0 1812167 -235.82367 -235.82367 -1.5558079e-08 -1.4458123e-08 -4.6453464e-08 1.4237351e-08 -235.82367 0 Loop time of 19.5325 on 1 procs for 965 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 = -235.823394143 -235.823674058 -235.823674058 Force two-norm initial, final = 0.362155 1.10642e-10 Force max component initial, final = 0.237621 1.0114e-10 Final line search alpha, max atom move = 1 1.0114e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.668 | 17.668 | 17.668 | 0.0 | 90.45 Neigh | 0.35658 | 0.35658 | 0.35658 | 0.0 | 1.83 Comm | 0.43652 | 0.43652 | 0.43652 | 0.0 | 2.23 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.019219 | 0.019219 | 0.019219 | 0.0 | 0.10 Other | | 1.052 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1812167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812167 -235.7774 -235.7774 45.465385 -142.7403 93.555284 185.58117 -235.7774 0 1812200 -235.77832 -235.77832 -1.9659096 -2.8257194 -2.827767 -0.2442425 -235.77832 0 1812300 -235.77842 -235.77842 0.16557103 0.40179248 0.072637445 0.02228317 -235.77842 0 1812400 -235.77842 -235.77842 0.28874537 0.62335575 0.023384151 0.21949622 -235.77842 0 1812500 -235.77842 -235.77842 0.15570469 0.21169122 0.27807886 -0.022656003 -235.77842 0 1812600 -235.77842 -235.77842 0.011153497 0.030161059 0.011399194 -0.0080997609 -235.77842 0 1812700 -235.77842 -235.77842 1.9104225e-05 -3.5374475e-05 -0.00049172563 0.00058441278 -235.77842 0 1812800 -235.77842 -235.77842 -8.8532282e-05 -8.0300875e-05 1.3119861e-05 -0.00019841583 -235.77842 0 1812900 -235.77842 -235.77842 -6.0844314e-07 -1.099755e-06 -1.3634373e-07 -5.8923067e-07 -235.77842 0 1813000 -235.77842 -235.77842 -2.2878958e-09 -1.3173609e-09 2.2226888e-09 -7.7690154e-09 -235.77842 0 1813100 -235.77842 -235.77842 -3.0923345e-09 -7.1955474e-09 3.5382673e-09 -5.6197234e-09 -235.77842 0 1813177 -235.77842 -235.77842 -1.1062201e-09 -2.6313363e-09 -2.0796409e-09 1.3923169e-09 -235.77842 0 Loop time of 20.494 on 1 procs for 1010 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 = -235.777401746 -235.778416424 -235.778416424 Force two-norm initial, final = 0.557848 8.15746e-12 Force max component initial, final = 0.40412 5.73216e-12 Final line search alpha, max atom move = 1 5.73216e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 90.33 Neigh | 0.46226 | 0.46226 | 0.46226 | 0.0 | 2.26 Comm | 0.51933 | 0.51933 | 0.51933 | 0.0 | 2.53 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.00 Modify | 0.002826 | 0.002826 | 0.002826 | 0.0 | 0.01 Other | | 0.9977 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1813177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813177 -235.71486 -235.71486 62.945975 -162.48441 95.613784 255.70855 -235.71486 0 1813200 -235.71645 -235.71645 16.894716 -50.621344 60.488214 40.817279 -235.71645 0 1813300 -235.71666 -235.71666 -2.4342872 12.992726 -9.4024382 -10.89315 -235.71666 0 1813400 -235.71667 -235.71667 -0.29455854 -0.40659051 0.030748477 -0.50783357 -235.71667 0 1813500 -235.71667 -235.71667 0.13800595 0.064319094 -0.23021807 0.57991684 -235.71667 0 1813600 -235.71667 -235.71667 -0.0060862028 -0.056158417 -0.025085774 0.062985583 -235.71667 0 1813700 -235.71667 -235.71667 -0.0025320236 0.0018076152 -0.001671976 -0.00773171 -235.71667 0 1813800 -235.71667 -235.71667 0.003125366 -0.0099443018 0.01959404 -0.00027363981 -235.71667 0 1813900 -235.71667 -235.71667 -0.00047594603 0.00090394373 -0.00016798451 -0.0021637973 -235.71667 0 1814000 -235.71667 -235.71667 6.9748274e-09 3.045106e-07 -2.1710074e-07 -6.6485376e-08 -235.71667 0 1814100 -235.71667 -235.71667 3.2180979e-08 -2.4142543e-08 1.2038713e-08 1.0864677e-07 -235.71667 0 1814159 -235.71667 -235.71667 -4.8584553e-10 -7.2539196e-11 5.6763083e-10 -1.9526282e-09 -235.71667 0 Loop time of 20.0929 on 1 procs for 982 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 = -235.71485543 -235.716672518 -235.716672518 Force two-norm initial, final = 0.704878 6.33083e-12 Force max component initial, final = 0.556893 4.25203e-12 Final line search alpha, max atom move = 1 4.25203e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.246 | 18.246 | 18.246 | 0.0 | 90.81 Neigh | 0.56414 | 0.56414 | 0.56414 | 0.0 | 2.81 Comm | 0.32407 | 0.32407 | 0.32407 | 0.0 | 1.61 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.0027242 | 0.0027242 | 0.0027242 | 0.0 | 0.01 Other | | 0.9553 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1814159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814159 -235.77118 -235.77118 -55.764842 -1.7936902 53.581956 -219.08279 -235.77118 0 1814200 -235.77239 -235.77239 12.167092 26.759212 20.329682 -10.587619 -235.77239 0 1814300 -235.77252 -235.77252 -0.26646844 0.012885992 -0.83594 0.023648684 -235.77252 0 1814400 -235.77253 -235.77253 0.16544137 0.027604303 0.21077098 0.25794883 -235.77253 0 1814500 -235.77253 -235.77253 0.12575697 0.082412014 0.24145024 0.053408644 -235.77253 0 1814600 -235.77253 -235.77253 0.011891712 0.0023870949 -0.004722045 0.038010087 -235.77253 0 1814700 -235.77253 -235.77253 0.0094190766 0.011455338 0.0024247589 0.014377133 -235.77253 0 1814752 -235.77253 -235.77253 0.00011069248 0.00013274767 -0.00032713917 0.00052646896 -235.77253 0 Loop time of 12.4537 on 1 procs for 593 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 = -235.77117522 -235.772529711 -235.772529711 Force two-norm initial, final = 0.504468 1.97019e-06 Force max component initial, final = 0.477205 1.14686e-06 Final line search alpha, max atom move = 1 1.14686e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 88.80 Neigh | 0.53991 | 0.53991 | 0.53991 | 0.0 | 4.34 Comm | 0.2885 | 0.2885 | 0.2885 | 0.0 | 2.32 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 0.01 Other | | 0.5648 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1814752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814752 -235.70709 -235.70709 64.977417 -175.15584 108.37481 261.71328 -235.70709 0 1814800 -235.70892 -235.70892 1.783726 3.5015549 -3.0216916 4.8713147 -235.70892 0 1814900 -235.709 -235.709 -0.22352024 4.7101069 -2.1147166 -3.2659511 -235.709 0 1815000 -235.709 -235.709 -0.10257978 -0.51254926 -0.11958537 0.32439527 -235.709 0 1815100 -235.709 -235.709 0.090906065 -0.20654439 0.59321385 -0.11395127 -235.709 0 1815200 -235.709 -235.709 0.12999597 0.038101705 0.027807944 0.32407825 -235.709 0 1815300 -235.709 -235.709 -0.046502248 -0.023298327 -0.045946205 -0.070262214 -235.709 0 1815400 -235.709 -235.709 0.022843636 0.0072700154 0.018448374 0.042812518 -235.709 0 1815498 -235.709 -235.709 -0.017476909 -0.0089382161 -0.014372637 -0.029119875 -235.709 0 Loop time of 15.5795 on 1 procs for 746 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 = -235.707094153 -235.709001392 -235.709001392 Force two-norm initial, final = 0.738358 7.34247e-05 Force max component initial, final = 0.569978 6.34122e-05 Final line search alpha, max atom move = 1 6.34122e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.454 | 13.454 | 13.454 | 0.0 | 86.35 Neigh | 0.86196 | 0.86196 | 0.86196 | 0.0 | 5.53 Comm | 0.30066 | 0.30066 | 0.30066 | 0.0 | 1.93 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 0.01 Other | | 0.9608 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1815498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815498 -235.64029 -235.64029 69.126153 -169.24872 99.139323 277.48785 -235.64029 0 1815500 -235.6405 -235.6405 24.963893 45.083586 33.120095 -3.3120006 -235.6405 0 1815600 -235.64236 -235.64236 0.25750848 0.72893894 -1.690381 1.7339675 -235.64236 0 1815700 -235.64236 -235.64236 0.16502012 0.76113416 -0.1175208 -0.14855299 -235.64236 0 1815800 -235.64236 -235.64236 -0.40170728 -0.48135636 -0.98869703 0.26493156 -235.64236 0 1815900 -235.64236 -235.64236 -0.24464038 -0.52711128 0.43418464 -0.6409945 -235.64236 0 1816000 -235.64236 -235.64236 -0.12247906 -0.3175582 -0.016170754 -0.033708215 -235.64236 0 1816100 -235.64236 -235.64236 -0.058424357 -0.058630286 0.02422274 -0.14086553 -235.64236 0 1816200 -235.64236 -235.64236 0.013154382 0.0026129519 0.016131802 0.020718394 -235.64236 0 1816300 -235.64236 -235.64236 1.3955006e-05 1.775895e-05 1.0340634e-05 1.3765434e-05 -235.64236 0 1816400 -235.64236 -235.64236 6.8633307e-07 -1.4659886e-08 4.8115146e-07 1.5925076e-06 -235.64236 0 1816491 -235.64236 -235.64236 -3.1342034e-09 4.0948424e-11 -9.4421835e-10 -8.4993403e-09 -235.64236 0 Loop time of 20.2005 on 1 procs for 993 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.640290635 -235.642364723 -235.642364723 Force two-norm initial, final = 0.754301 1.91865e-11 Force max component initial, final = 0.604435 1.85118e-11 Final line search alpha, max atom move = 1 1.85118e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.123 | 18.123 | 18.123 | 0.0 | 89.72 Neigh | 0.62492 | 0.62492 | 0.62492 | 0.0 | 3.09 Comm | 0.48486 | 0.48486 | 0.48486 | 0.0 | 2.40 Output | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.00 Modify | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 0.02 Other | | 0.9632 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816491 -235.57703 -235.57703 67.411497 -151.96575 86.270646 267.92959 -235.57703 0 1816500 -235.57844 -235.57844 94.09954 153.95867 64.141299 64.198654 -235.57844 0 1816600 -235.57889 -235.57889 -5.670358 -7.8766836 -11.077424 1.9430341 -235.57889 0 1816700 -235.5789 -235.5789 0.68588339 0.47729024 3.9082125 -2.3278525 -235.5789 0 1816800 -235.5789 -235.5789 0.29672155 0.46987121 -0.14716509 0.56745853 -235.5789 0 1816900 -235.5789 -235.5789 0.012975042 0.033439814 -0.0062240628 0.011709374 -235.5789 0 1817000 -235.5789 -235.5789 0.014736132 -0.045184143 0.082355636 0.0070369034 -235.5789 0 1817100 -235.5789 -235.5789 0.010316517 -0.035318413 -0.010814316 0.077082281 -235.5789 0 1817200 -235.5789 -235.5789 0.0055530887 0.13313149 -0.19670167 0.080229454 -235.5789 0 1817300 -235.5789 -235.5789 0.0047401619 0.0071548305 0.003460839 0.0036048162 -235.5789 0 1817400 -235.5789 -235.5789 0.0017248945 -0.0015143363 0.0012752969 0.005413723 -235.5789 0 1817500 -235.5789 -235.5789 0.00036518203 0.0020381593 -0.00073876573 -0.00020384747 -235.5789 0 1817546 -235.5789 -235.5789 3.467749e-06 0.00039009808 -0.00039573842 1.6043585e-05 -235.5789 0 Loop time of 21.5966 on 1 procs for 1055 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 = -235.577028315 -235.578902659 -235.578902659 Force two-norm initial, final = 0.710525 1.41087e-06 Force max component initial, final = 0.583727 8.62221e-07 Final line search alpha, max atom move = 1 8.62221e-07 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.469 | 19.469 | 19.469 | 0.0 | 90.15 Neigh | 0.56672 | 0.56672 | 0.56672 | 0.0 | 2.62 Comm | 0.51424 | 0.51424 | 0.51424 | 0.0 | 2.38 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.00 Modify | 0.0032301 | 0.0032301 | 0.0032301 | 0.0 | 0.01 Other | | 1.043 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1817546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817546 -235.52204 -235.52204 57.833188 -129.31097 70.068302 232.74223 -235.52204 0 1817600 -235.52339 -235.52339 -2.960979 0.40500807 1.1089809 -10.396926 -235.52339 0 1817700 -235.52345 -235.52345 -4.2851714 -5.3778353 -6.7678894 -0.70978957 -235.52345 0 1817800 -235.52346 -235.52346 0.24830033 1.0671458 -0.77223195 0.44998716 -235.52346 0 1817900 -235.52346 -235.52346 0.036565541 0.073824894 0.064445487 -0.028573759 -235.52346 0 1818000 -235.52346 -235.52346 -0.048246663 -0.0045279869 -0.12883698 -0.011375022 -235.52346 0 1818100 -235.52346 -235.52346 -0.042759163 -0.020969474 -0.014823188 -0.092484826 -235.52346 0 1818200 -235.52346 -235.52346 0.052235566 0.0020731793 0.046486184 0.10814733 -235.52346 0 1818300 -235.52346 -235.52346 0.013289697 0.028027643 0.0031085669 0.008732882 -235.52346 0 1818400 -235.52346 -235.52346 6.0202875e-05 0.0010247234 0.00073147945 -0.0015755942 -235.52346 0 1818463 -235.52346 -235.52346 -3.2559095e-05 -0.00011600327 0.00012213122 -0.00010380523 -235.52346 0 Loop time of 19.1241 on 1 procs for 917 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 = -235.522038512 -235.523457841 -235.523457841 Force two-norm initial, final = 0.611964 4.96801e-07 Force max component initial, final = 0.507157 2.66145e-07 Final line search alpha, max atom move = 1 2.66145e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.945 | 16.945 | 16.945 | 0.0 | 88.60 Neigh | 0.66233 | 0.66233 | 0.66233 | 0.0 | 3.46 Comm | 0.37216 | 0.37216 | 0.37216 | 0.0 | 1.95 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.19 Other | | 1.109 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1818463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818463 -235.4786 -235.4786 45.298034 -101.25342 53.159494 183.98803 -235.4786 0 1818500 -235.47944 -235.47944 0.24171331 -3.299086 1.3854182 2.6388078 -235.47944 0 1818600 -235.47949 -235.47949 -0.097522676 -0.27596884 -0.069848239 0.053249053 -235.47949 0 1818700 -235.47949 -235.47949 0.13938389 0.29950868 0.13433728 -0.01569428 -235.47949 0 1818800 -235.47949 -235.47949 -0.05569262 -0.027222436 -0.10511402 -0.034741404 -235.47949 0 1818900 -235.47949 -235.47949 0.00040359743 -0.00098632125 -0.0034065082 0.0056036217 -235.47949 0 1819000 -235.47949 -235.47949 -0.0014384429 0.00048085221 -0.0027910953 -0.0020050856 -235.47949 0 1819100 -235.47949 -235.47949 1.0581038e-05 -0.00030655053 0.00042594483 -8.7651187e-05 -235.47949 0 1819200 -235.47949 -235.47949 5.7478647e-06 1.9345805e-05 3.3764505e-06 -5.4786616e-06 -235.47949 0 1819300 -235.47949 -235.47949 -2.7338288e-08 3.673379e-08 -9.7177113e-08 -2.1571543e-08 -235.47949 0 1819400 -235.47949 -235.47949 -4.1902349e-09 2.4962454e-09 -1.4407954e-08 -6.5899575e-10 -235.47949 0 1819429 -235.47949 -235.47949 -8.6979306e-10 -1.4698889e-10 -1.4594511e-09 -1.0029392e-09 -235.47949 0 Loop time of 19.741 on 1 procs for 966 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 = -235.478603848 -235.479493241 -235.479493241 Force two-norm initial, final = 0.48172 4.76508e-12 Force max component initial, final = 0.400983 3.18089e-12 Final line search alpha, max atom move = 1 3.18089e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.725 | 17.725 | 17.725 | 0.0 | 89.79 Neigh | 0.42297 | 0.42297 | 0.42297 | 0.0 | 2.14 Comm | 0.4057 | 0.4057 | 0.4057 | 0.0 | 2.06 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0030255 | 0.0030255 | 0.0030255 | 0.0 | 0.02 Other | | 1.184 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1819429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819429 -235.44888 -235.44888 31.037172 -68.274716 35.019717 126.36651 -235.44888 0 1819500 -235.4493 -235.4493 -0.41729947 -2.2845913 1.968846 -0.93615305 -235.4493 0 1819600 -235.44931 -235.44931 0.11625955 0.055228117 0.066806456 0.22674407 -235.44931 0 1819700 -235.44931 -235.44931 -0.016935963 -0.0090752879 0.084154319 -0.12588692 -235.44931 0 1819800 -235.44931 -235.44931 -0.0030764141 0.08219829 0.075381339 -0.16680887 -235.44931 0 1819900 -235.44931 -235.44931 -0.01899136 0.049063244 0.0070110201 -0.11304834 -235.44931 0 1820000 -235.44931 -235.44931 -0.00040948254 -0.00068507883 -0.00019723316 -0.00034613563 -235.44931 0 1820100 -235.44931 -235.44931 -4.8598148e-05 -0.00020560399 -4.0320086e-05 0.00010012963 -235.44931 0 1820200 -235.44931 -235.44931 -6.9374684e-08 4.6069102e-06 -4.8236512e-06 8.6169852e-09 -235.44931 0 1820242 -235.44931 -235.44931 8.8343655e-08 3.8107688e-08 8.5351244e-08 1.4157203e-07 -235.44931 0 Loop time of 16.6625 on 1 procs for 813 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 = -235.448884334 -235.449306514 -235.449306514 Force two-norm initial, final = 0.328894 3.74943e-10 Force max component initial, final = 0.275438 3.08569e-10 Final line search alpha, max atom move = 1 3.08569e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.954 | 14.954 | 14.954 | 0.0 | 89.75 Neigh | 0.36248 | 0.36248 | 0.36248 | 0.0 | 2.18 Comm | 0.40116 | 0.40116 | 0.40116 | 0.0 | 2.41 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 0.01 Other | | 0.9416 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820242 -235.43417 -235.43417 15.510559 -33.595302 17.593405 62.533575 -235.43417 0 1820300 -235.43427 -235.43427 1.5761455 1.0605804 3.1153058 0.55255017 -235.43427 0 1820400 -235.43428 -235.43428 0.36156058 0.22178783 0.68606463 0.17682927 -235.43428 0 1820500 -235.43428 -235.43428 -0.17936881 -0.55113453 -0.51606758 0.52909568 -235.43428 0 1820600 -235.43428 -235.43428 0.26078681 -0.56596304 1.7486719 -0.40034846 -235.43428 0 1820700 -235.43428 -235.43428 0.012063827 0.079952475 -0.07623232 0.032471327 -235.43428 0 1820800 -235.43428 -235.43428 0.0070544728 -0.054920636 0.0028171003 0.073266954 -235.43428 0 1820900 -235.43428 -235.43428 0.0064700577 0.02587001 -0.06164355 0.055183714 -235.43428 0 1821000 -235.43428 -235.43428 -0.00027530698 -9.4229782e-05 -0.00030050794 -0.00043118321 -235.43428 0 1821099 -235.43428 -235.43428 2.2323502e-06 -1.3534176e-05 1.170455e-05 8.5266766e-06 -235.43428 0 Loop time of 17.264 on 1 procs for 857 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 = -235.434166108 -235.43427733 -235.43427733 Force two-norm initial, final = 0.162948 4.38566e-08 Force max component initial, final = 0.136315 2.95053e-08 Final line search alpha, max atom move = 1 2.95053e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.866 | 15.866 | 15.866 | 0.0 | 91.90 Neigh | 0.20271 | 0.20271 | 0.20271 | 0.0 | 1.17 Comm | 0.38372 | 0.38372 | 0.38372 | 0.0 | 2.22 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.01 Other | | 0.8083 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 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 : 1821099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821099 -235.43503 -235.43503 -0.78277385 1.5676453 -0.82975704 -3.0862098 -235.43503 0 1821100 -235.43503 -235.43503 2.4117745 -0.1533376 1.7446682 5.643993 -235.43503 0 1821200 -235.43503 -235.43503 0.18212403 -0.77745932 0.03187817 1.2919532 -235.43503 0 1821300 -235.43504 -235.43504 0.40198859 -0.019365343 0.74090681 0.48442431 -235.43504 0 1821400 -235.43504 -235.43504 0.14332738 -0.7935909 0.37730904 0.846264 -235.43504 0 1821500 -235.43504 -235.43504 -0.0022960643 -0.0028452194 0.09987585 -0.10391882 -235.43504 0 1821600 -235.43504 -235.43504 8.5481334e-05 -0.0017003527 -0.00036550465 0.0023223014 -235.43504 0 1821700 -235.43504 -235.43504 -1.2448792e-05 -1.8192161e-05 -6.5284559e-05 4.6130345e-05 -235.43504 0 1821800 -235.43504 -235.43504 -3.5255313e-06 7.9511409e-06 -6.7809043e-07 -1.7849644e-05 -235.43504 0 1821836 -235.43504 -235.43504 9.835113e-07 3.8003112e-07 2.82432e-07 2.2880708e-06 -235.43504 0 Loop time of 14.7794 on 1 procs for 737 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 = -235.435026136 -235.435035459 -235.435035459 Force two-norm initial, final = 0.0124069 5.86569e-09 Force max component initial, final = 0.00672782 4.98791e-09 Final line search alpha, max atom move = 1 4.98791e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 93.30 Neigh | 0.041407 | 0.041407 | 0.041407 | 0.0 | 0.28 Comm | 0.22166 | 0.22166 | 0.22166 | 0.0 | 1.50 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0023007 | 0.0023007 | 0.0023007 | 0.0 | 0.02 Other | | 0.724 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43094 ave 43094 max 43094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43094 Ave neighs/atom = 371.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821836 -235.45142 -235.45142 -17.255861 35.817304 -18.755767 -68.82912 -235.45142 0 1821900 -235.45155 -235.45155 3.1560935 -1.532405 4.5292929 6.4713927 -235.45155 0 1822000 -235.45155 -235.45155 -0.34559249 0.54725836 0.37113671 -1.9551726 -235.45155 0 1822100 -235.45155 -235.45155 0.666503 0.69410877 1.0323598 0.27304043 -235.45155 0 1822200 -235.45155 -235.45155 -0.19878938 0.088690273 -0.12872904 -0.55632939 -235.45155 0 1822300 -235.45155 -235.45155 -0.050868662 -0.092193861 0.19798247 -0.25839459 -235.45155 0 1822400 -235.45155 -235.45155 -0.022167649 0.05778428 -0.13623091 0.011943687 -235.45155 0 1822500 -235.45155 -235.45155 -0.030125262 0.079883713 0.029170529 -0.19943003 -235.45155 0 1822600 -235.45155 -235.45155 -0.033664941 -0.063973612 0.011529066 -0.048550278 -235.45155 0 1822700 -235.45155 -235.45155 -0.0059673339 0.00064125154 -0.01200884 -0.0065344136 -235.45155 0 1822800 -235.45155 -235.45155 -0.0017712935 -0.0042090439 3.6559035e-05 -0.0011413958 -235.45155 0 1822900 -235.45155 -235.45155 -1.472167e-06 0.00026585147 -0.00040114407 0.0001308761 -235.45155 0 1822906 -235.45155 -235.45155 -5.3444385e-07 -2.1146524e-05 2.8449932e-05 -8.9067395e-06 -235.45155 0 Loop time of 21.953 on 1 procs for 1070 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 = -235.451420845 -235.451552009 -235.451552009 Force two-norm initial, final = 0.177712 1.56778e-07 Force max component initial, final = 0.150044 6.20181e-08 Final line search alpha, max atom move = 1 6.20181e-08 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 89.66 Neigh | 0.53638 | 0.53638 | 0.53638 | 0.0 | 2.44 Comm | 0.47284 | 0.47284 | 0.47284 | 0.0 | 2.15 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.019696 | 0.019696 | 0.019696 | 0.0 | 0.09 Other | | 1.24 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1822906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822906 -235.48268 -235.48268 -32.315478 68.983109 -36.378194 -129.55135 -235.48268 0 1823000 -235.48313 -235.48313 -0.83477569 0.19323545 -1.4406635 -1.256899 -235.48313 0 1823100 -235.48313 -235.48313 -0.068949606 -1.5331288 1.4964316 -0.17015165 -235.48313 0 1823200 -235.48313 -235.48313 0.69401797 0.93689148 0.51104419 0.63411825 -235.48313 0 1823300 -235.48313 -235.48313 -0.073089659 -0.0023750094 -0.10871986 -0.10817411 -235.48313 0 1823400 -235.48313 -235.48313 0.026853275 -0.0047916889 0.016309705 0.069041808 -235.48313 0 1823500 -235.48313 -235.48313 -0.0017117588 0.011847381 -0.094663845 0.077681187 -235.48313 0 1823600 -235.48313 -235.48313 0.00057777261 -0.01586181 0.0065784986 0.011016629 -235.48313 0 1823700 -235.48313 -235.48313 0.00015476619 -9.3109282e-05 0.00051768925 3.9718589e-05 -235.48313 0 1823800 -235.48313 -235.48313 6.4833472e-05 6.4090202e-05 7.780464e-05 5.2605576e-05 -235.48313 0 1823900 -235.48313 -235.48313 2.065713e-06 4.8272538e-06 -3.8399453e-07 1.7538798e-06 -235.48313 0 1823940 -235.48313 -235.48313 3.0805778e-08 -2.8706012e-07 -1.2597778e-07 5.0545523e-07 -235.48313 0 Loop time of 21.1997 on 1 procs for 1034 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 = -235.482676985 -235.483130459 -235.483130459 Force two-norm initial, final = 0.336322 1.35453e-09 Force max component initial, final = 0.282402 1.10186e-09 Final line search alpha, max atom move = 1 1.10186e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.269 | 19.269 | 19.269 | 0.0 | 90.89 Neigh | 0.34767 | 0.34767 | 0.34767 | 0.0 | 1.64 Comm | 0.47082 | 0.47082 | 0.47082 | 0.0 | 2.22 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0033541 | 0.0033541 | 0.0033541 | 0.0 | 0.02 Other | | 1.109 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1823940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823940 -235.52739 -235.52739 -45.538943 99.329538 -52.560948 -183.38542 -235.52739 0 1824000 -235.52828 -235.52828 -11.748688 -7.344456 -12.67636 -15.225248 -235.52828 0 1824100 -235.5283 -235.5283 -0.26590607 -1.8538266 0.22155898 0.83454939 -235.5283 0 1824200 -235.5283 -235.5283 -0.070161655 -0.29773159 -0.59564968 0.6828963 -235.5283 0 1824300 -235.5283 -235.5283 -0.010922413 -0.044004427 -0.058202565 0.069439754 -235.5283 0 1824400 -235.5283 -235.5283 -0.0015714059 -0.0014876641 -0.00019535023 -0.0030312034 -235.5283 0 1824500 -235.5283 -235.5283 1.0482542e-05 3.9084957e-05 1.278765e-05 -2.042498e-05 -235.5283 0 1824503 -235.5283 -235.5283 0.00012560246 0.0001266607 0.00015576529 9.4381388e-05 -235.5283 0 Loop time of 11.8361 on 1 procs for 563 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 = -235.52738692 -235.528301632 -235.528301632 Force two-norm initial, final = 0.478207 4.91066e-07 Force max component initial, final = 0.399715 3.39494e-07 Final line search alpha, max atom move = 1 3.39494e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.575 | 10.575 | 10.575 | 0.0 | 89.35 Neigh | 0.39297 | 0.39297 | 0.39297 | 0.0 | 3.32 Comm | 0.26902 | 0.26902 | 0.26902 | 0.0 | 2.27 Output | 0.016621 | 0.016621 | 0.016621 | 0.0 | 0.14 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.02 Other | | 0.5806 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824503 -235.58326 -235.58326 -57.168005 124.75612 -68.450319 -227.80982 -235.58326 0 1824600 -235.58465 -235.58465 -2.9765491 -7.971932 1.1987852 -2.1565004 -235.58465 0 1824700 -235.58468 -235.58468 -0.12443509 -0.16482994 -0.16512769 -0.043347629 -235.58468 0 1824800 -235.58468 -235.58468 0.0041431455 -0.069220454 -0.12033673 0.20198662 -235.58468 0 1824900 -235.58468 -235.58468 0.027067703 0.00038378955 0.15991328 -0.079093961 -235.58468 0 1825000 -235.58468 -235.58468 0.0018542787 0.0013287565 0.0022463593 0.0019877204 -235.58468 0 1825100 -235.58468 -235.58468 -8.4172493e-06 -2.0074455e-05 1.131311e-05 -1.6490403e-05 -235.58468 0 1825200 -235.58468 -235.58468 -1.0601973e-06 -4.4599087e-06 -3.0857577e-06 4.3650744e-06 -235.58468 0 1825300 -235.58468 -235.58468 1.5873202e-08 2.1249063e-08 4.9960833e-09 2.137446e-08 -235.58468 0 1825326 -235.58468 -235.58468 5.6569919e-09 8.3181659e-09 3.1942222e-09 5.4585876e-09 -235.58468 0 Loop time of 17.1853 on 1 procs for 823 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 = -235.583255045 -235.584676549 -235.584676549 Force two-norm initial, final = 0.596946 3.40404e-11 Force max component initial, final = 0.496479 1.8122e-11 Final line search alpha, max atom move = 1 1.8122e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.141 | 15.141 | 15.141 | 0.0 | 88.10 Neigh | 0.71504 | 0.71504 | 0.71504 | 0.0 | 4.16 Comm | 0.38636 | 0.38636 | 0.38636 | 0.0 | 2.25 Output | 0.016712 | 0.016712 | 0.016712 | 0.0 | 0.10 Modify | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.01 Other | | 0.9238 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 102 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 : 1825326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825326 -235.64685 -235.64685 -63.657561 146.3459 -82.603391 -254.71519 -235.64685 0 1825400 -235.64864 -235.64864 -2.1874613 17.83521 -19.79001 -4.6075848 -235.64864 0 1825500 -235.64868 -235.64868 -0.83251199 0.078551873 -0.52239807 -2.0536898 -235.64868 0 1825600 -235.64868 -235.64868 0.18283878 -0.11025152 0.61442299 0.044344871 -235.64868 0 1825700 -235.64868 -235.64868 -0.0087466975 -0.014267788 -0.0044310061 -0.007541298 -235.64868 0 1825800 -235.64868 -235.64868 -0.001150655 -0.0010451092 -0.0014352833 -0.00097157265 -235.64868 0 1825900 -235.64868 -235.64868 -0.0024765795 -0.0013788291 -0.00031239861 -0.005738511 -235.64868 0 1826000 -235.64868 -235.64868 2.8317342e-06 8.1102577e-06 1.1852935e-05 -1.146799e-05 -235.64868 0 1826100 -235.64868 -235.64868 -7.1862028e-07 -6.6496366e-07 -7.324468e-07 -7.5845037e-07 -235.64868 0 1826200 -235.64868 -235.64868 -8.3077905e-10 4.8610023e-09 -3.5658497e-09 -3.7874898e-09 -235.64868 0 1826222 -235.64868 -235.64868 2.7833885e-09 3.2260246e-09 6.5904302e-10 4.4650977e-09 -235.64868 0 Loop time of 18.5482 on 1 procs for 896 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 = -235.64685444 -235.64868477 -235.64868477 Force two-norm initial, final = 0.677899 1.31145e-11 Force max component initial, final = 0.555025 9.73042e-12 Final line search alpha, max atom move = 1 9.73042e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.488 | 16.488 | 16.488 | 0.0 | 88.89 Neigh | 0.51024 | 0.51024 | 0.51024 | 0.0 | 2.75 Comm | 0.41465 | 0.41465 | 0.41465 | 0.0 | 2.24 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0028017 | 0.0028017 | 0.0028017 | 0.0 | 0.02 Other | | 1.132 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1826222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826222 -235.71338 -235.71338 -64.653427 162.24346 -94.050753 -262.15299 -235.71338 0 1826300 -235.71534 -235.71534 -5.5905938 -2.8222267 -6.1160147 -7.8335401 -235.71534 0 1826400 -235.71537 -235.71537 0.39827222 1.1436618 -0.90831653 0.95947137 -235.71537 0 1826500 -235.71537 -235.71537 1.357353 1.9217193 3.4198347 -1.2694949 -235.71537 0 1826600 -235.71537 -235.71537 0.071970383 0.072030901 0.046326319 0.097553929 -235.71537 0 1826700 -235.71537 -235.71537 -0.0055142123 0.020008683 -0.039724851 0.003173531 -235.71537 0 1826800 -235.71537 -235.71537 0.009459261 -0.005796074 0.0055320386 0.028641818 -235.71537 0 1826900 -235.71537 -235.71537 0.01305575 0.014621386 0.0096547192 0.014891144 -235.71537 0 1827000 -235.71537 -235.71537 0.00050430274 0.0080450815 -0.0014745198 -0.0050576535 -235.71537 0 1827100 -235.71537 -235.71537 -0.0026321782 -0.0028994444 -0.000828384 -0.0041687063 -235.71537 0 1827200 -235.71537 -235.71537 0.0023239332 0.00020818477 0.0025586115 0.0042050033 -235.71537 0 1827300 -235.71537 -235.71537 2.6382129e-05 4.0433494e-05 2.788294e-05 1.0829953e-05 -235.71537 0 1827354 -235.71537 -235.71537 1.8916615e-09 3.2125328e-08 -1.803829e-08 -8.4120536e-09 -235.71537 0 Loop time of 23.4831 on 1 procs for 1132 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 = -235.713382349 -235.715369837 -235.715369837 Force two-norm initial, final = 0.715439 1.73326e-10 Force max component initial, final = 0.571129 6.99558e-11 Final line search alpha, max atom move = 1 6.99558e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.011 | 21.011 | 21.011 | 0.0 | 89.47 Neigh | 0.66521 | 0.66521 | 0.66521 | 0.0 | 2.83 Comm | 0.64041 | 0.64041 | 0.64041 | 0.0 | 2.73 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.0035026 | 0.0035026 | 0.0035026 | 0.0 | 0.01 Other | | 1.163 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1827354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827354 -235.7765 -235.7765 -62.08749 165.82906 -103.18172 -248.90981 -235.7765 0 1827400 -235.77821 -235.77821 0.94798382 -5.9193583 5.220123 3.5431868 -235.77821 0 1827500 -235.77831 -235.77831 -0.32221331 -0.31621306 -0.19286939 -0.45755748 -235.77831 0 1827600 -235.77831 -235.77831 0.36874192 0.98451001 0.69615906 -0.57444331 -235.77831 0 1827700 -235.77831 -235.77831 -0.01136188 0.089828939 0.1750002 -0.29891478 -235.77831 0 1827800 -235.77831 -235.77831 0.020825419 0.022353155 0.03485967 0.0052634304 -235.77831 0 1827900 -235.77831 -235.77831 0.030954017 0.022229165 -0.0031138257 0.073746711 -235.77831 0 1828000 -235.77831 -235.77831 0.012793132 0.0034092233 0.037409863 -0.0024396907 -235.77831 0 1828100 -235.77831 -235.77831 0.016798272 -0.081069174 0.036099605 0.095364385 -235.77831 0 1828200 -235.77831 -235.77831 0.0037486797 0.015090073 0.00024971828 -0.0040937522 -235.77831 0 1828272 -235.77831 -235.77831 -0.013417037 -0.02436256 -0.011326371 -0.0045621802 -235.77831 0 Loop time of 19.3051 on 1 procs for 918 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 = -235.776501187 -235.778308106 -235.778308106 Force two-norm initial, final = 0.701199 5.97404e-05 Force max component initial, final = 0.542174 5.30418e-05 Final line search alpha, max atom move = 1 5.30418e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 88.20 Neigh | 0.83136 | 0.83136 | 0.83136 | 0.0 | 4.31 Comm | 0.35242 | 0.35242 | 0.35242 | 0.0 | 1.83 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.019056 | 0.019056 | 0.019056 | 0.0 | 0.10 Other | | 1.075 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828272 -235.82859 -235.82859 -49.8077 159.89883 -107.19194 -202.12999 -235.82859 0 1828300 -235.82973 -235.82973 -3.1560055 7.3168501 3.7812362 -20.566103 -235.82973 0 1828400 -235.82984 -235.82984 0.85563161 3.4739369 2.6869672 -3.5940093 -235.82984 0 1828500 -235.82984 -235.82984 0.10892749 0.77760259 -0.36369345 -0.087126663 -235.82984 0 1828600 -235.82984 -235.82984 0.092061485 -0.15578491 0.2085773 0.22339207 -235.82984 0 1828700 -235.82984 -235.82984 -0.15857127 -0.096564564 -0.1473341 -0.23181516 -235.82984 0 1828800 -235.82984 -235.82984 -0.055992744 -0.070464922 -0.066422857 -0.031090453 -235.82984 0 1828900 -235.82984 -235.82984 -0.051103688 -0.088661324 0.026794321 -0.09144406 -235.82984 0 1829000 -235.82984 -235.82984 0.030278532 -0.028776858 0.026700062 0.092912392 -235.82984 0 1829100 -235.82984 -235.82984 0.010768437 -0.011636107 0.012221787 0.031719631 -235.82984 0 1829200 -235.82984 -235.82984 0.0023626594 0.0048130711 0.0063651888 -0.0040902816 -235.82984 0 1829300 -235.82984 -235.82984 0.00047935155 0.00076183116 0.00052852473 0.00014769877 -235.82984 0 1829400 -235.82984 -235.82984 2.0470108e-09 1.5420236e-09 5.4366615e-10 4.0553425e-09 -235.82984 0 1829500 -235.82984 -235.82984 3.569889e-09 -1.4054386e-08 2.5679027e-08 -9.1497365e-10 -235.82984 0 1829600 -235.82984 -235.82984 -1.3654643e-09 -5.6720116e-09 2.4286006e-09 -8.5298198e-10 -235.82984 0 1829700 -235.82984 -235.82984 -3.0098469e-09 8.2345142e-10 -6.22698e-09 -3.6260122e-09 -235.82984 0 1829747 -235.82984 -235.82984 -1.5766943e-09 -4.3049457e-09 -4.2364058e-09 3.8112687e-09 -235.82984 0 Loop time of 30.2988 on 1 procs for 1475 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 = -235.828589216 -235.829840659 -235.829840659 Force two-norm initial, final = 0.617194 1.5998e-11 Force max component initial, final = 0.440206 9.3714e-12 Final line search alpha, max atom move = 1 9.3714e-12 Iterations, force evaluations = 1475 2950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.426 | 27.426 | 27.426 | 0.0 | 90.52 Neigh | 0.45009 | 0.45009 | 0.45009 | 0.0 | 1.49 Comm | 0.68461 | 0.68461 | 0.68461 | 0.0 | 2.26 Output | 0.017059 | 0.017059 | 0.017059 | 0.0 | 0.06 Modify | 0.021038 | 0.021038 | 0.021038 | 0.0 | 0.07 Other | | 1.7 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1829747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829747 -235.86142 -235.86142 -31.354902 140.02452 -106.51065 -127.57858 -235.86142 0 1829800 -235.86195 -235.86195 -0.82122265 -0.73516582 -1.2350357 -0.49346639 -235.86195 0 1829900 -235.86197 -235.86197 0.19337306 -1.8163255 2.2310614 0.16538326 -235.86197 0 1830000 -235.86197 -235.86197 0.52356131 1.065106 -0.17182161 0.6773995 -235.86197 0 1830100 -235.86197 -235.86197 -0.54749641 0.13872085 -1.8100605 0.028850387 -235.86197 0 1830200 -235.86197 -235.86197 0.11847465 0.0056257109 0.16698733 0.18281092 -235.86197 0 1830300 -235.86197 -235.86197 -0.073320824 0.011205845 -0.11354875 -0.11761956 -235.86197 0 1830400 -235.86197 -235.86197 0.087885572 0.05028237 0.15156274 0.061811609 -235.86197 0 1830500 -235.86197 -235.86197 -0.00016912648 0.0014967752 0.0051162455 -0.0071204002 -235.86197 0 1830600 -235.86197 -235.86197 0.0001088349 0.00072000292 -0.00049087827 9.738005e-05 -235.86197 0 1830700 -235.86197 -235.86197 3.8383277e-08 1.0483253e-07 -5.3155672e-08 6.3472973e-08 -235.86197 0 1830800 -235.86197 -235.86197 -1.8687734e-08 -2.3549724e-08 -1.2358384e-08 -2.0155093e-08 -235.86197 0 1830887 -235.86197 -235.86197 -3.2973448e-09 -2.3703457e-09 -2.8952327e-09 -4.626456e-09 -235.86197 0 Loop time of 23.3618 on 1 procs for 1140 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 = -235.861424654 -235.861973439 -235.861973439 Force two-norm initial, final = 0.478147 1.6355e-11 Force max component initial, final = 0.30491 1.0075e-11 Final line search alpha, max atom move = 1 1.0075e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.122 | 21.122 | 21.122 | 0.0 | 90.41 Neigh | 0.44963 | 0.44963 | 0.44963 | 0.0 | 1.92 Comm | 0.55026 | 0.55026 | 0.55026 | 0.0 | 2.36 Output | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.07 Modify | 0.0032778 | 0.0032778 | 0.0032778 | 0.0 | 0.01 Other | | 1.22 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1830887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830887 -235.86771 -235.86771 -5.6979253 108.15986 -100.20037 -25.053266 -235.86771 0 1830900 -235.86779 -235.86779 7.4315766 8.3434133 4.7593899 9.1919266 -235.86779 0 1831000 -235.8678 -235.8678 0.00029087715 -0.25137215 -0.41076136 0.66300615 -235.8678 0 1831100 -235.8678 -235.8678 -0.20543714 0.087539927 -0.41899026 -0.2848611 -235.8678 0 1831200 -235.8678 -235.8678 -0.010136411 0.044221893 -0.044501549 -0.030129576 -235.8678 0 1831300 -235.8678 -235.8678 0.0099097143 0.0076811978 0.020172593 0.0018753518 -235.8678 0 1831400 -235.8678 -235.8678 -0.0010803565 0.0011044516 -0.0025258124 -0.0018197088 -235.8678 0 1831500 -235.8678 -235.8678 -0.00015895186 -0.00051125153 0.0002084896 -0.00017409366 -235.8678 0 1831600 -235.8678 -235.8678 -2.622297e-07 -4.1467992e-05 4.6667093e-05 -5.9857902e-06 -235.8678 0 1831660 -235.8678 -235.8678 -4.1604708e-09 2.9462257e-10 -5.908703e-09 -6.8673319e-09 -235.8678 0 Loop time of 15.6975 on 1 procs for 773 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.867705834 -235.867797112 -235.867797112 Force two-norm initial, final = 0.326344 3.63281e-10 Force max component initial, final = 0.235504 9.46778e-11 Final line search alpha, max atom move = 0.5 4.73389e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.461 | 14.461 | 14.461 | 0.0 | 92.12 Neigh | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.84 Comm | 0.34029 | 0.34029 | 0.34029 | 0.0 | 2.17 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.018455 | 0.018455 | 0.018455 | 0.0 | 0.12 Other | | 0.7455 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1831660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831660 -235.84298 -235.84298 25.291567 66.696873 -87.662228 96.840056 -235.84298 0 1831700 -235.84327 -235.84327 -0.16781345 17.791187 -8.3535252 -9.9411018 -235.84327 0 1831800 -235.84329 -235.84329 -0.47967201 -0.76451691 -0.5063993 -0.16809982 -235.84329 0 1831900 -235.84329 -235.84329 -0.14341908 0.24789445 -1.1291886 0.45103694 -235.84329 0 1832000 -235.84329 -235.84329 -0.018119317 -0.19872102 0.15253683 -0.0081737533 -235.84329 0 1832100 -235.84329 -235.84329 0.035585494 -0.014423612 0.075425179 0.045754914 -235.84329 0 1832200 -235.84329 -235.84329 0.019761896 0.0011742726 0.030525952 0.027585465 -235.84329 0 1832300 -235.84329 -235.84329 -0.058951515 -0.065992855 -0.055149059 -0.05571263 -235.84329 0 1832400 -235.84329 -235.84329 -0.013704292 -0.011881803 -0.007080644 -0.022150428 -235.84329 0 1832500 -235.84329 -235.84329 -0.0012686072 -0.0012786603 -0.0014546257 -0.0010725355 -235.84329 0 1832600 -235.84329 -235.84329 -0.0002633487 -0.0002433005 -0.00034422352 -0.00020252209 -235.84329 0 1832700 -235.84329 -235.84329 -6.7848603e-07 -9.050745e-06 -1.4440531e-05 2.1455818e-05 -235.84329 0 1832800 -235.84329 -235.84329 1.2746713e-08 3.6598512e-08 4.8414723e-08 -4.6773095e-08 -235.84329 0 1832852 -235.84329 -235.84329 -1.383307e-08 -4.3020751e-08 -1.2490457e-08 1.4011999e-08 -235.84329 0 Loop time of 24.5698 on 1 procs for 1192 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 = -235.842981359 -235.843294829 -235.843294829 Force two-norm initial, final = 0.323967 1.02455e-10 Force max component initial, final = 0.210854 9.36674e-11 Final line search alpha, max atom move = 1 9.36674e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.33 | 22.33 | 22.33 | 0.0 | 90.88 Neigh | 0.37164 | 0.37164 | 0.37164 | 0.0 | 1.51 Comm | 0.39688 | 0.39688 | 0.39688 | 0.0 | 1.62 Output | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.00 Modify | 0.0037313 | 0.0037313 | 0.0037313 | 0.0 | 0.02 Other | | 1.467 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1832852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832852 -235.78719 -235.78719 56.61407 19.242562 -71.396292 221.99594 -235.78719 0 1832900 -235.7885 -235.7885 3.5754443 -2.0932999 -1.1850429 14.004676 -235.7885 0 1833000 -235.78856 -235.78856 0.095066422 -0.15977245 0.44545005 -0.00047833578 -235.78856 0 1833100 -235.78856 -235.78856 0.24075448 -0.066550376 0.57891483 0.20989899 -235.78856 0 1833200 -235.78856 -235.78856 -0.10571011 -0.28280882 0.039567947 -0.073889447 -235.78856 0 1833300 -235.78856 -235.78856 0.018871096 0.0023910948 0.02136487 0.032857322 -235.78856 0 1833400 -235.78856 -235.78856 0.029428442 0.079198781 0.029499452 -0.020412906 -235.78856 0 1833500 -235.78856 -235.78856 0.0071017976 0.030018822 -0.01739768 0.0086842506 -235.78856 0 1833600 -235.78856 -235.78856 -0.019139859 -0.010041187 -0.026383111 -0.02099528 -235.78856 0 1833700 -235.78856 -235.78856 -0.0015246829 -0.00044884645 -0.0011788253 -0.0029463768 -235.78856 0 1833745 -235.78856 -235.78856 -9.9877386e-05 -0.00018497878 -9.3434639e-05 -2.1218742e-05 -235.78856 0 Loop time of 18.7322 on 1 procs for 893 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 = -235.787190034 -235.788562898 -235.788562898 Force two-norm initial, final = 0.523117 4.5986e-07 Force max component initial, final = 0.483391 4.02848e-07 Final line search alpha, max atom move = 1 4.02848e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.601 | 16.601 | 16.601 | 0.0 | 88.62 Neigh | 0.58594 | 0.58594 | 0.58594 | 0.0 | 3.13 Comm | 0.34335 | 0.34335 | 0.34335 | 0.0 | 1.83 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.03656 | 0.03656 | 0.03656 | 0.0 | 0.20 Other | | 1.165 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833745 -235.70486 -235.70486 84.066155 -29.058996 -53.392689 334.65015 -235.70486 0 1833800 -235.70776 -235.70776 2.7700583 5.6414557 0.64285459 2.0258646 -235.70776 0 1833900 -235.70784 -235.70784 0.70230752 -3.4785703 1.9082634 3.6772294 -235.70784 0 1834000 -235.70784 -235.70784 0.66271659 0.34411181 1.138048 0.50598998 -235.70784 0 1834100 -235.70784 -235.70784 -0.030910013 0.13664761 -0.14787406 -0.081503583 -235.70784 0 1834200 -235.70784 -235.70784 0.016781195 0.04589521 0.012884295 -0.0084359184 -235.70784 0 1834300 -235.70784 -235.70784 0.0077576593 0.011992374 -0.00077864049 0.012059244 -235.70784 0 1834366 -235.70784 -235.70784 0.0051514812 -0.00074226115 0.007139522 0.0090571828 -235.70784 0 Loop time of 13.1664 on 1 procs for 621 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 = -235.704856593 -235.707841644 -235.707841644 Force two-norm initial, final = 0.761504 3.12234e-05 Force max component initial, final = 0.728795 1.97217e-05 Final line search alpha, max atom move = 1 1.97217e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.615 | 11.615 | 11.615 | 0.0 | 88.22 Neigh | 0.58927 | 0.58927 | 0.58927 | 0.0 | 4.48 Comm | 0.2902 | 0.2902 | 0.2902 | 0.0 | 2.20 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.018221 | 0.018221 | 0.018221 | 0.0 | 0.14 Other | | 0.6536 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1834366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834366 -235.60363 -235.60363 104.87845 -71.157961 -36.779861 422.57316 -235.60363 0 1834400 -235.60779 -235.60779 4.3893255 -22.071851 -10.128763 45.36859 -235.60779 0 1834500 -235.60822 -235.60822 -0.69924065 -2.7143057 -0.30969705 0.92628084 -235.60822 0 1834600 -235.60823 -235.60823 -0.086978645 -0.44089575 0.38304646 -0.20308665 -235.60823 0 1834700 -235.60823 -235.60823 0.59484591 0.11652787 1.3286504 0.3393595 -235.60823 0 1834800 -235.60823 -235.60823 0.026506306 0.097039099 0.0076441744 -0.025164356 -235.60823 0 1834900 -235.60823 -235.60823 0.0057884914 -0.029144847 0.011618121 0.0348922 -235.60823 0 1835000 -235.60823 -235.60823 0.072434888 0.094453816 0.067782814 0.055068033 -235.60823 0 1835100 -235.60823 -235.60823 -0.074956603 -0.027739308 -0.12858796 -0.068542543 -235.60823 0 1835200 -235.60823 -235.60823 -0.053058098 -0.087233164 -0.018611204 -0.053329928 -235.60823 0 1835300 -235.60823 -235.60823 -0.00013683474 2.6870251e-05 -0.00027678689 -0.00016058759 -235.60823 0 1835400 -235.60823 -235.60823 -0.001363362 -0.0015850978 -0.00098615395 -0.0015188343 -235.60823 0 1835500 -235.60823 -235.60823 -1.0278007e-07 -2.3671687e-08 -1.6539062e-07 -1.192779e-07 -235.60823 0 1835600 -235.60823 -235.60823 -1.2346461e-08 -4.2715238e-08 -2.8898925e-09 8.5657476e-09 -235.60823 0 1835700 -235.60823 -235.60823 3.3040992e-09 2.3612035e-08 -1.0833696e-08 -2.8660405e-09 -235.60823 0 1835771 -235.60823 -235.60823 -5.4886967e-10 -1.6745646e-10 1.1888e-09 -2.6679526e-09 -235.60823 0 Loop time of 29.2153 on 1 procs for 1405 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 = -235.603631559 -235.608226502 -235.608226502 Force two-norm initial, final = 0.962537 9.64936e-12 Force max component initial, final = 0.920468 5.81049e-12 Final line search alpha, max atom move = 1 5.81049e-12 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.532 | 26.532 | 26.532 | 0.0 | 90.81 Neigh | 0.6137 | 0.6137 | 0.6137 | 0.0 | 2.10 Comm | 0.47537 | 0.47537 | 0.47537 | 0.0 | 1.63 Output | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.00 Modify | 0.0045407 | 0.0045407 | 0.0045407 | 0.0 | 0.02 Other | | 1.589 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1835771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835771 -235.49223 -235.49223 117.44103 -102.93037 -22.508917 477.76238 -235.49223 0 1835800 -235.49731 -235.49731 16.404946 38.789955 1.7449499 8.6799337 -235.49731 0 1835900 -235.49784 -235.49784 11.223886 15.985607 12.99186 4.6941908 -235.49784 0 1836000 -235.49791 -235.49791 -1.1985168 2.0350411 -4.0202452 -1.6103464 -235.49791 0 1836100 -235.49792 -235.49792 0.27173241 0.25676114 0.29162561 0.26681047 -235.49792 0 1836200 -235.49792 -235.49792 -0.032743863 -0.25088795 -0.023591088 0.17624744 -235.49792 0 1836300 -235.49792 -235.49792 0.065110194 0.054633762 0.059672509 0.081024312 -235.49792 0 1836400 -235.49792 -235.49792 0.0044970764 -0.0050779197 0.0040432088 0.01452594 -235.49792 0 1836500 -235.49792 -235.49792 -0.0018036734 -0.0018820723 -0.0016863919 -0.0018425559 -235.49792 0 1836600 -235.49792 -235.49792 -2.6836829e-08 -7.1438274e-07 -1.032998e-06 1.6668702e-06 -235.49792 0 1836700 -235.49792 -235.49792 3.6842368e-09 1.4884547e-09 -1.1028583e-10 9.6745415e-09 -235.49792 0 1836769 -235.49792 -235.49792 -9.4440905e-10 -2.268836e-09 -1.0464689e-09 4.8207777e-10 -235.49792 0 Loop time of 21.4732 on 1 procs for 998 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 = -235.492227301 -235.497923597 -235.497923597 Force two-norm initial, final = 1.09429 6.26056e-12 Force max component initial, final = 1.04097 4.94605e-12 Final line search alpha, max atom move = 1 4.94605e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.563 | 18.563 | 18.563 | 0.0 | 86.45 Neigh | 1.3802 | 1.3802 | 1.3802 | 0.0 | 6.43 Comm | 0.5898 | 0.5898 | 0.5898 | 0.0 | 2.75 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0029449 | 0.0029449 | 0.0029449 | 0.0 | 0.01 Other | | 0.9372 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 182 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 : 1836769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836769 -235.37866 -235.37866 122.21357 -122.56241 -11.123945 500.32707 -235.37866 0 1836800 -235.38428 -235.38428 -3.3238444 -5.1440551 -5.6165858 0.78910767 -235.38428 0 1836900 -235.38472 -235.38472 -4.0394487 -10.757882 -3.6168477 2.2563835 -235.38472 0 1837000 -235.38473 -235.38473 -0.45258198 -0.45693786 -0.3401719 -0.56063619 -235.38473 0 1837100 -235.38473 -235.38473 0.060842657 0.082866091 0.066396586 0.033265294 -235.38473 0 1837200 -235.38473 -235.38473 0.0035289594 -0.004283839 0.0058748749 0.0089958423 -235.38473 0 1837300 -235.38473 -235.38473 4.5894823e-05 3.3545857e-05 0.00012496553 -2.0826922e-05 -235.38473 0 1837400 -235.38473 -235.38473 9.9830067e-08 -8.6663809e-08 -1.8424403e-08 4.0457841e-07 -235.38473 0 1837452 -235.38473 -235.38473 4.6251362e-06 4.8538309e-06 1.0810923e-05 -1.7893458e-06 -235.38473 0 Loop time of 14.4345 on 1 procs for 683 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 = -235.378655987 -235.384725938 -235.384725938 Force two-norm initial, final = 1.1518 2.61757e-08 Force max component initial, final = 1.09048 2.3569e-08 Final line search alpha, max atom move = 1 2.3569e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.848 | 12.848 | 12.848 | 0.0 | 89.01 Neigh | 0.46842 | 0.46842 | 0.46842 | 0.0 | 3.25 Comm | 0.29677 | 0.29677 | 0.29677 | 0.0 | 2.06 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.01 Other | | 0.8193 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1837452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837452 -235.26931 -235.26931 119.71022 -130.69553 -3.041019 492.86722 -235.26931 0 1837500 -235.2747 -235.2747 7.2604312 17.873982 -8.2492614 12.156573 -235.2747 0 1837600 -235.27507 -235.27507 -0.98731227 0.66805449 -1.1011124 -2.5288789 -235.27507 0 1837700 -235.27508 -235.27508 0.33736116 0.44722436 0.079520068 0.48533904 -235.27508 0 1837800 -235.27508 -235.27508 0.20735441 0.40526224 -0.19666298 0.41346397 -235.27508 0 1837900 -235.27508 -235.27508 0.25592892 0.3135587 0.21658919 0.23763887 -235.27508 0 1838000 -235.27508 -235.27508 -0.086357754 -0.11953698 -0.28091308 0.1413768 -235.27508 0 1838100 -235.27508 -235.27508 0.037573636 -0.015263966 0.070432754 0.057552118 -235.27508 0 1838200 -235.27508 -235.27508 -0.023791328 -0.022650858 -0.049443751 0.00072062374 -235.27508 0 1838207 -235.27508 -235.27508 0.027608205 0.027358223 0.028886278 0.026580114 -235.27508 0 Loop time of 16.4065 on 1 procs for 755 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 = -235.269314631 -235.27507631 -235.27507631 Force two-norm initial, final = 1.13938 0.000105514 Force max component initial, final = 1.07458 6.29963e-05 Final line search alpha, max atom move = 1 6.29963e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.07 | 14.07 | 14.07 | 0.0 | 85.76 Neigh | 1.1247 | 1.1247 | 1.1247 | 0.0 | 6.86 Comm | 0.37698 | 0.37698 | 0.37698 | 0.0 | 2.30 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0024548 | 0.0024548 | 0.0024548 | 0.0 | 0.01 Other | | 0.8324 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 Neighbor list builds = 148 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838207 -235.16896 -235.16896 111.34589 -128.57848 2.0975224 460.51861 -235.16896 0 1838300 -235.17381 -235.17381 -3.089969 -14.264297 9.1239405 -4.1295508 -235.17381 0 1838400 -235.1739 -235.1739 -0.080102589 -0.14443579 -0.44651303 0.35064106 -235.1739 0 1838500 -235.17391 -235.17391 -0.1406711 0.31054358 -0.28119078 -0.45136609 -235.17391 0 1838600 -235.17391 -235.17391 0.33171337 0.4351805 -1.2860787 1.8460383 -235.17391 0 1838700 -235.17391 -235.17391 -0.012057631 -0.00064407426 -0.051039553 0.015510735 -235.17391 0 1838800 -235.17391 -235.17391 0.00086489811 0.0017831497 -0.003823487 0.0046350317 -235.17391 0 1838900 -235.17391 -235.17391 0.0056753518 0.0078325871 0.0061998816 0.0029935868 -235.17391 0 1839000 -235.17391 -235.17391 -3.9854023e-07 -1.3193949e-06 5.935362e-07 -4.69762e-07 -235.17391 0 1839100 -235.17391 -235.17391 -1.27039e-09 -4.8002881e-10 -5.8836142e-10 -2.7427798e-09 -235.17391 0 1839200 -235.17391 -235.17391 1.2666621e-09 4.3614611e-09 -2.7789401e-09 2.2174652e-09 -235.17391 0 1839220 -235.17391 -235.17391 1.3860612e-09 6.7212476e-10 2.4223966e-09 1.0636624e-09 -235.17391 0 Loop time of 21.1501 on 1 procs for 1013 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 = -235.168959417 -235.173905849 -235.173905849 Force two-norm initial, final = 1.06808 7.4663e-12 Force max component initial, final = 1.0044 5.28459e-12 Final line search alpha, max atom move = 1 5.28459e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.689 | 18.689 | 18.689 | 0.0 | 88.36 Neigh | 0.90581 | 0.90581 | 0.90581 | 0.0 | 4.28 Comm | 0.36072 | 0.36072 | 0.36072 | 0.0 | 1.71 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.00 Modify | 0.035398 | 0.035398 | 0.035398 | 0.0 | 0.17 Other | | 1.158 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839220 -235.08084 -235.08084 99.591273 -117.86248 5.28903 411.34727 -235.08084 0 1839300 -235.08465 -235.08465 1.3445872 5.7624039 5.9223653 -7.6510074 -235.08465 0 1839400 -235.08472 -235.08472 0.27005543 1.2848444 -0.096295129 -0.37838296 -235.08472 0 1839500 -235.08472 -235.08472 -0.0027651844 -0.15587347 0.38667301 -0.23909509 -235.08472 0 1839600 -235.08472 -235.08472 -0.077019248 -0.10234057 -0.17120219 0.042485021 -235.08472 0 1839700 -235.08472 -235.08472 0.15465054 0.1812189 -0.017078918 0.29981164 -235.08472 0 1839800 -235.08472 -235.08472 -0.1165512 -0.19551537 -0.15949651 0.0053582848 -235.08472 0 1839900 -235.08472 -235.08472 0.040775542 -0.043058717 0.011666405 0.15371894 -235.08472 0 1840000 -235.08472 -235.08472 0.0042295831 0.0041279975 0.0034792409 0.005081511 -235.08472 0 1840037 -235.08472 -235.08472 -0.0020696867 -0.001041735 -0.0022445773 -0.0029227477 -235.08472 0 Loop time of 17.3243 on 1 procs for 817 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 = -235.08083781 -235.084723836 -235.084723836 Force two-norm initial, final = 0.955643 1.08617e-05 Force max component initial, final = 0.897451 6.37615e-06 Final line search alpha, max atom move = 1 6.37615e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.154 | 15.154 | 15.154 | 0.0 | 87.47 Neigh | 0.94935 | 0.94935 | 0.94935 | 0.0 | 5.48 Comm | 0.34842 | 0.34842 | 0.34842 | 0.0 | 2.01 Output | 0.016714 | 0.016714 | 0.016714 | 0.0 | 0.10 Modify | 0.0027065 | 0.0027065 | 0.0027065 | 0.0 | 0.02 Other | | 0.853 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1840037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840037 -235.00706 -235.00706 83.452266 -103.24231 6.057751 347.54135 -235.00706 0 1840100 -235.00976 -235.00976 5.2879666 -6.2483392 11.255935 10.856304 -235.00976 0 1840200 -235.00983 -235.00983 0.49874943 0.98237484 1.4807625 -0.96688902 -235.00983 0 1840300 -235.00983 -235.00983 -0.0039560323 0.072063972 -0.08832281 0.0043907419 -235.00983 0 1840400 -235.00983 -235.00983 0.002734542 0.20801086 0.27516603 -0.47497326 -235.00983 0 1840500 -235.00983 -235.00983 -0.0046750929 -0.0040233265 -0.0049342697 -0.0050676824 -235.00983 0 1840600 -235.00983 -235.00983 0.00022601375 0.00022590456 0.00022275453 0.00022938217 -235.00983 0 1840677 -235.00983 -235.00983 8.7043494e-05 0.00032887964 0.00037634966 -0.00044409882 -235.00983 0 Loop time of 13.5847 on 1 procs for 640 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 = -235.007064396 -235.00983005 -235.00983005 Force two-norm initial, final = 0.809619 1.46517e-06 Force max component initial, final = 0.758471 9.69139e-07 Final line search alpha, max atom move = 1 9.69139e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 86.89 Neigh | 0.71865 | 0.71865 | 0.71865 | 0.0 | 5.29 Comm | 0.3485 | 0.3485 | 0.3485 | 0.0 | 2.57 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.02 Other | | 0.7118 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1840677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840677 -234.94898 -234.94898 66.015057 -82.8558 5.5593065 275.34166 -234.94898 0 1840700 -234.95049 -234.95049 6.3228578 5.7810168 2.9957867 10.19177 -234.95049 0 1840800 -234.95071 -234.95071 -3.7149519 -1.8477316 -6.5924872 -2.704637 -234.95071 0 1840900 -234.95072 -234.95072 0.023819789 0.0048456727 0.10802274 -0.04140905 -234.95072 0 1841000 -234.95072 -234.95072 -0.12916006 -0.14338338 -0.12053446 -0.12356233 -234.95072 0 1841100 -234.95072 -234.95072 0.0016482273 0.0020138137 -0.038239199 0.041170068 -234.95072 0 1841200 -234.95072 -234.95072 -0.00010292054 -0.00021553176 -5.8859198e-05 -3.4370651e-05 -234.95072 0 1841300 -234.95072 -234.95072 -1.6672517e-06 -5.6199807e-06 -2.5648899e-06 3.1831157e-06 -234.95072 0 1841400 -234.95072 -234.95072 1.8928228e-08 4.030588e-07 -4.071595e-07 6.0885383e-08 -234.95072 0 1841500 -234.95072 -234.95072 -1.9926433e-09 2.2520882e-09 -8.5452514e-09 3.1523329e-10 -234.95072 0 1841517 -234.95072 -234.95072 -8.9047146e-09 1.5609598e-08 -3.8924218e-08 -3.399524e-09 -234.95072 0 Loop time of 17.386 on 1 procs for 840 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 = -234.948981019 -234.950715372 -234.950715372 Force two-norm initial, final = 0.642107 9.22046e-11 Force max component initial, final = 0.60106 8.49836e-11 Final line search alpha, max atom move = 1 8.49836e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.436 | 15.436 | 15.436 | 0.0 | 88.78 Neigh | 0.48735 | 0.48735 | 0.48735 | 0.0 | 2.80 Comm | 0.37635 | 0.37635 | 0.37635 | 0.0 | 2.16 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.01 Other | | 1.083 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 69 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 : 1841517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841517 -234.90737 -234.90737 47.545856 -60.845135 5.0036064 198.4791 -234.90737 0 1841600 -234.90826 -234.90826 -0.71542508 -1.11719 -0.40065096 -0.62843429 -234.90826 0 1841700 -234.90827 -234.90827 0.0091922331 0.23841471 0.062840295 -0.27367831 -234.90827 0 1841800 -234.90827 -234.90827 0.025543547 0.017475324 -0.13369167 0.19284698 -234.90827 0 1841900 -234.90827 -234.90827 -0.052782763 -0.14335714 -0.107238 0.092246857 -234.90827 0 1842000 -234.90827 -234.90827 0.0095557652 -0.034471218 -0.078179231 0.14131774 -234.90827 0 1842100 -234.90827 -234.90827 0.053347937 0.011236191 0.070725509 0.078082112 -234.90827 0 1842200 -234.90827 -234.90827 0.1044811 0.20266596 0.077341255 0.033436088 -234.90827 0 1842300 -234.90827 -234.90827 0.0020661806 0.0026915869 -0.0016635339 0.0051704889 -234.90827 0 1842400 -234.90827 -234.90827 0.0001027853 0.00010431562 4.9643193e-05 0.00015439709 -234.90827 0 1842500 -234.90827 -234.90827 1.5385819e-05 -1.2832347e-05 -2.4281584e-05 8.3271387e-05 -234.90827 0 1842600 -234.90827 -234.90827 5.274923e-08 -1.875284e-06 1.9804771e-06 5.3054601e-08 -234.90827 0 1842700 -234.90827 -234.90827 2.2270678e-08 2.125426e-08 3.5519786e-08 1.0037987e-08 -234.90827 0 1842800 -234.90827 -234.90827 1.8633155e-09 -1.324436e-08 1.4115177e-08 4.7191296e-09 -234.90827 0 1842900 -234.90827 -234.90827 -9.8558112e-10 -3.7931686e-09 -5.8507619e-09 6.6871871e-09 -234.90827 0 1842975 -234.90827 -234.90827 2.7379364e-09 2.6816634e-09 6.9336821e-10 4.8387775e-09 -234.90827 0 Loop time of 29.5227 on 1 procs for 1458 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 = -234.90737133 -234.908274722 -234.908274722 Force two-norm initial, final = 0.463586 1.79246e-11 Force max component initial, final = 0.433363 1.05648e-11 Final line search alpha, max atom move = 1 1.05648e-11 Iterations, force evaluations = 1458 2916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.661 | 26.661 | 26.661 | 0.0 | 90.31 Neigh | 0.56145 | 0.56145 | 0.56145 | 0.0 | 1.90 Comm | 0.59411 | 0.59411 | 0.59411 | 0.0 | 2.01 Output | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.00 Modify | 0.0039299 | 0.0039299 | 0.0039299 | 0.0 | 0.01 Other | | 1.701 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1842975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842975 -234.8827 -234.8827 27.961827 -36.399114 2.7072954 117.5773 -234.8827 0 1843000 -234.88299 -234.88299 -1.1473261 -0.52285109 -1.2028448 -1.7162824 -234.88299 0 1843100 -234.88302 -234.88302 0.16427631 1.0839595 -1.2404954 0.64936478 -234.88302 0 1843200 -234.88302 -234.88302 -0.45229806 -0.12133149 -0.40776424 -0.82779846 -234.88302 0 1843300 -234.88302 -234.88302 0.23803438 -0.015098119 0.13596675 0.5932345 -234.88302 0 1843400 -234.88302 -234.88302 -0.08957772 -0.15970293 -0.018326343 -0.090703889 -234.88302 0 1843500 -234.88302 -234.88302 -0.029349769 -0.0070246722 -0.022875505 -0.058149128 -234.88302 0 1843524 -234.88302 -234.88302 0.022279966 0.0056156883 0.023881465 0.037342745 -234.88302 0 Loop time of 11.3418 on 1 procs for 549 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 = -234.882696139 -234.88302377 -234.88302377 Force two-norm initial, final = 0.27501 9.98206e-05 Force max component initial, final = 0.25676 8.15462e-05 Final line search alpha, max atom move = 1 8.15462e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.242 | 10.242 | 10.242 | 0.0 | 90.30 Neigh | 0.28458 | 0.28458 | 0.28458 | 0.0 | 2.51 Comm | 0.23074 | 0.23074 | 0.23074 | 0.0 | 2.03 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.01 Other | | 0.5825 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1843524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843524 -234.87516 -234.87516 8.150144 -11.808905 0.55827224 35.701065 -234.87516 0 1843600 -234.8752 -234.8752 0.096058403 -1.3260636 1.4761511 0.13808775 -234.8752 0 1843700 -234.8752 -234.8752 -0.79038402 -0.068571237 -1.057248 -1.2453328 -234.8752 0 1843800 -234.8752 -234.8752 -0.047899405 -0.18209411 -0.010959014 0.04935491 -234.8752 0 1843900 -234.8752 -234.8752 -0.0009335836 0.016985959 -0.048511402 0.028724692 -234.8752 0 1844000 -234.8752 -234.8752 9.6913154e-05 -2.0694101e-05 9.0131223e-05 0.00022130234 -234.8752 0 1844020 -234.8752 -234.8752 0.00038591468 0.00082883101 -0.00025493208 0.00058384511 -234.8752 0 Loop time of 10.0119 on 1 procs for 496 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 = -234.875160271 -234.875201881 -234.875201881 Force two-norm initial, final = 0.0846821 2.90905e-06 Force max component initial, final = 0.0779696 1.8102e-06 Final line search alpha, max atom move = 1 1.8102e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9984 | 8.9984 | 8.9984 | 0.0 | 89.88 Neigh | 0.085518 | 0.085518 | 0.085518 | 0.0 | 0.85 Comm | 0.29852 | 0.29852 | 0.29852 | 0.0 | 2.98 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.01 Other | | 0.6276 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844020 -234.88483 -234.88483 -10.741014 13.42627 -0.98726271 -44.662049 -234.88483 0 1844100 -234.88488 -234.88488 0.15248481 0.54708446 0.097282843 -0.18691289 -234.88488 0 1844200 -234.88488 -234.88488 0.17510642 0.20171995 0.053429765 0.27016955 -234.88488 0 1844300 -234.88488 -234.88488 0.070878082 -0.19202022 0.035959615 0.36869485 -234.88488 0 1844400 -234.88488 -234.88488 -0.061629013 -0.090232095 -0.035044171 -0.059610771 -234.88488 0 1844500 -234.88488 -234.88488 0.00067199408 -0.0008771647 -0.0014338361 0.004326983 -234.88488 0 1844566 -234.88488 -234.88488 0.00045203009 0.0016665698 0.0016636995 -0.001974179 -234.88488 0 Loop time of 11.0356 on 1 procs for 546 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 = -234.884826042 -234.88488361 -234.88488361 Force two-norm initial, final = 0.10466 7.95826e-06 Force max component initial, final = 0.0975427 4.31167e-06 Final line search alpha, max atom move = 1 4.31167e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 91.84 Neigh | 0.11246 | 0.11246 | 0.11246 | 0.0 | 1.02 Comm | 0.20976 | 0.20976 | 0.20976 | 0.0 | 1.90 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.034149 | 0.034149 | 0.034149 | 0.0 | 0.31 Other | | 0.5439 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844566 -234.91161 -234.91161 -28.971607 38.431572 -2.5952489 -122.75114 -234.91161 0 1844600 -234.91195 -234.91195 -5.929999 1.4714162 -12.783512 -6.4779014 -234.91195 0 1844700 -234.91198 -234.91198 0.32092736 -1.6307982 1.1014188 1.4921614 -234.91198 0 1844800 -234.91198 -234.91198 0.17656674 0.25260828 0.43389409 -0.15680217 -234.91198 0 1844900 -234.91198 -234.91198 0.00012456426 -0.10365535 0.067751371 0.03627767 -234.91198 0 1845000 -234.91198 -234.91198 -0.020089111 -0.15919015 0.084804426 0.014118389 -234.91198 0 1845100 -234.91198 -234.91198 0.00071699463 0.0022777801 -5.3185376e-06 -0.00012147771 -234.91198 0 1845158 -234.91198 -234.91198 0.0064106747 -0.015518312 0.034633997 0.00011633931 -234.91198 0 Loop time of 11.9938 on 1 procs for 592 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 = -234.911610845 -234.911977005 -234.911977005 Force two-norm initial, final = 0.287357 8.61806e-05 Force max component initial, final = 0.268081 7.5633e-05 Final line search alpha, max atom move = 1 7.5633e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 91.40 Neigh | 0.27071 | 0.27071 | 0.27071 | 0.0 | 2.26 Comm | 0.21347 | 0.21347 | 0.21347 | 0.0 | 1.78 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.017872 | 0.017872 | 0.017872 | 0.0 | 0.15 Other | | 0.5295 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1845158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845158 -234.95526 -234.95526 -48.018252 60.174949 -4.3560138 -199.87369 -234.95526 0 1845200 -234.95615 -234.95615 2.8108526 8.160178 -0.80252709 1.0749067 -234.95615 0 1845300 -234.95621 -234.95621 0.20379839 0.13945637 0.1218204 0.35011841 -234.95621 0 1845400 -234.95621 -234.95621 -0.1007794 0.1721762 0.039049129 -0.51356353 -234.95621 0 1845500 -234.95621 -234.95621 -0.066989904 -0.026900089 -0.28765761 0.11358799 -234.95621 0 1845600 -234.95621 -234.95621 0.022265385 0.066562067 -0.034515726 0.034749815 -234.95621 0 1845682 -234.95621 -234.95621 8.6196917e-05 0.0002172723 0.00023275016 -0.0001914317 -234.95621 0 Loop time of 10.8694 on 1 procs for 524 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 = -234.955257788 -234.956211813 -234.956211813 Force two-norm initial, final = 0.466032 8.33423e-07 Force max component initial, final = 0.43647 5.08201e-07 Final line search alpha, max atom move = 1 5.08201e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7426 | 9.7426 | 9.7426 | 0.0 | 89.63 Neigh | 0.43796 | 0.43796 | 0.43796 | 0.0 | 4.03 Comm | 0.14882 | 0.14882 | 0.14882 | 0.0 | 1.37 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.01 Other | | 0.5384 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1845682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845682 -235.01529 -235.01529 -65.333584 79.600464 -6.1122943 -269.48892 -235.01529 0 1845700 -235.0168 -235.0168 2.6853392 1.2340738 3.2799338 3.54201 -235.0168 0 1845800 -235.01703 -235.01703 5.5120739 3.7891158 1.8810913 10.866015 -235.01703 0 1845900 -235.01706 -235.01706 -1.6275206 -3.6545865 3.5639055 -4.7918809 -235.01706 0 1846000 -235.01706 -235.01706 0.37203546 0.40715099 0.29914082 0.40981457 -235.01706 0 1846100 -235.01706 -235.01706 0.094736767 0.011678319 0.11012602 0.16240596 -235.01706 0 1846200 -235.01706 -235.01706 -0.025236202 -0.015272904 -0.072655198 0.012219496 -235.01706 0 1846300 -235.01706 -235.01706 -0.034155724 -0.027473555 -0.024196606 -0.050797011 -235.01706 0 1846400 -235.01706 -235.01706 0.001712508 -0.0032687959 0.0019155207 0.006490799 -235.01706 0 1846500 -235.01706 -235.01706 -0.00020553937 -0.00022434462 -0.00025642641 -0.00013584708 -235.01706 0 1846600 -235.01706 -235.01706 -4.0006627e-06 7.8063685e-06 -2.2233878e-05 2.4255217e-06 -235.01706 0 1846700 -235.01706 -235.01706 4.3465194e-08 -1.6990111e-07 -2.5511963e-07 5.5541632e-07 -235.01706 0 1846800 -235.01706 -235.01706 7.1117918e-08 2.3565043e-07 -5.8513967e-08 3.6217293e-08 -235.01706 0 1846823 -235.01706 -235.01706 -1.2386268e-08 -1.0589549e-08 -1.6446169e-08 -1.0123087e-08 -235.01706 0 Loop time of 24.0734 on 1 procs for 1141 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 = -235.015291817 -235.017060374 -235.017060374 Force two-norm initial, final = 0.627507 5.8111e-11 Force max component initial, final = 0.588396 3.59023e-11 Final line search alpha, max atom move = 1 3.59023e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.003 | 21.003 | 21.003 | 0.0 | 87.25 Neigh | 1.272 | 1.272 | 1.272 | 0.0 | 5.28 Comm | 0.50835 | 0.50835 | 0.50835 | 0.0 | 2.11 Output | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.00 Modify | 0.019751 | 0.019751 | 0.019751 | 0.0 | 0.08 Other | | 1.27 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 Neighbor list builds = 177 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846823 -235.09083 -235.09083 -80.022961 97.952932 -5.9808561 -332.04096 -235.09083 0 1846900 -235.09353 -235.09353 3.790373 2.5294531 4.5779099 4.263756 -235.09353 0 1847000 -235.09357 -235.09357 0.391157 1.4615557 0.054025364 -0.34211011 -235.09357 0 1847100 -235.09358 -235.09358 1.2360028 1.0635633 1.1526648 1.4917804 -235.09358 0 1847200 -235.09358 -235.09358 -0.078440001 -0.76759243 0.13573252 0.39653991 -235.09358 0 1847300 -235.09358 -235.09358 0.0044874989 0.14451404 -0.025365554 -0.10568599 -235.09358 0 1847400 -235.09358 -235.09358 0.022381611 -0.012930705 0.035556026 0.044519512 -235.09358 0 1847500 -235.09358 -235.09358 0.018521312 -0.081424578 0.055646435 0.081342079 -235.09358 0 1847600 -235.09358 -235.09358 -0.011433504 0.015152198 0.0080534789 -0.057506188 -235.09358 0 1847700 -235.09358 -235.09358 -2.6404418e-05 -3.3288664e-05 -3.2563887e-05 -1.3360704e-05 -235.09358 0 1847800 -235.09358 -235.09358 1.1420945e-06 -2.0004749e-07 -4.6395088e-07 4.0902817e-06 -235.09358 0 1847900 -235.09358 -235.09358 1.6518229e-08 9.9234527e-08 -9.4550613e-08 4.4870772e-08 -235.09358 0 1847996 -235.09358 -235.09358 -3.8128606e-10 -1.1691718e-09 1.7044746e-09 -1.679161e-09 -235.09358 0 Loop time of 24.5916 on 1 procs for 1173 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 = -235.090834332 -235.093580131 -235.093580131 Force two-norm initial, final = 0.773105 7.33368e-12 Force max component initial, final = 0.724813 3.71996e-12 Final line search alpha, max atom move = 1 3.71996e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.645 | 21.645 | 21.645 | 0.0 | 88.02 Neigh | 1.0392 | 1.0392 | 1.0392 | 0.0 | 4.23 Comm | 0.65886 | 0.65886 | 0.65886 | 0.0 | 2.68 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.00 Modify | 0.052475 | 0.052475 | 0.052475 | 0.0 | 0.21 Other | | 1.196 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 156 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 : 1847996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847996 -235.18039 -235.18039 -93.059988 110.58601 -4.3986498 -385.36732 -235.18039 0 1848000 -235.18244 -235.18244 174.98615 249.04156 388.2768 -112.35991 -235.18244 0 1848100 -235.18412 -235.18412 -15.712148 -10.59438 -18.651898 -17.890167 -235.18412 0 1848200 -235.18417 -235.18417 -0.48498519 -0.24895639 0.56843251 -1.7744317 -235.18417 0 1848300 -235.18417 -235.18417 0.87550851 1.0575406 1.0759866 0.49299829 -235.18417 0 1848400 -235.18417 -235.18417 0.15518278 0.13669697 0.21535337 0.113498 -235.18417 0 1848500 -235.18417 -235.18417 0.01565588 0.011945359 -0.0060847195 0.041106999 -235.18417 0 1848600 -235.18417 -235.18417 0.015003497 0.0049800858 -0.0041385404 0.044168946 -235.18417 0 1848700 -235.18417 -235.18417 0.014838731 0.15375824 -0.03386454 -0.075377504 -235.18417 0 1848800 -235.18417 -235.18417 -0.0034057769 -0.0026798567 -0.0044529387 -0.0030845352 -235.18417 0 1848900 -235.18417 -235.18417 -1.3486548e-05 -1.4487597e-06 -2.7413975e-05 -1.1596908e-05 -235.18417 0 1849000 -235.18417 -235.18417 -2.4261702e-08 -2.364412e-08 -3.069575e-08 -1.8445238e-08 -235.18417 0 1849100 -235.18417 -235.18417 1.838821e-09 8.7479877e-10 3.46504e-09 1.1766243e-09 -235.18417 0 1849200 -235.18417 -235.18417 -7.1897928e-09 -4.4577062e-09 9.8653395e-09 -2.6977012e-08 -235.18417 0 1849212 -235.18417 -235.18417 -3.2353208e-10 -4.1348673e-09 3.3611077e-09 -1.9683672e-10 -235.18417 0 Loop time of 25.043 on 1 procs for 1216 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 = -235.18038514 -235.184172229 -235.184172229 Force two-norm initial, final = 0.895482 1.20838e-11 Force max component initial, final = 0.840996 9.01943e-12 Final line search alpha, max atom move = 1 9.01943e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.168 | 22.168 | 22.168 | 0.0 | 88.52 Neigh | 0.78047 | 0.78047 | 0.78047 | 0.0 | 3.12 Comm | 0.58925 | 0.58925 | 0.58925 | 0.0 | 2.35 Output | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.00 Modify | 0.0034513 | 0.0034513 | 0.0034513 | 0.0 | 0.01 Other | | 1.501 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849212 -235.28167 -235.28167 -103.48974 118.49614 -1.3446494 -427.62072 -235.28167 0 1849300 -235.28632 -235.28632 -8.3423536 -3.766148 -6.466302 -14.794611 -235.28632 0 1849400 -235.28641 -235.28641 -0.31004048 -0.4203874 -0.13521076 -0.37452329 -235.28641 0 1849500 -235.28642 -235.28642 0.28355368 0.49747594 0.13018269 0.22300239 -235.28642 0 1849600 -235.28642 -235.28642 0.61668388 0.75535443 0.49634881 0.5983484 -235.28642 0 1849700 -235.28642 -235.28642 -0.0028853065 -0.0038487376 -0.0045277319 -0.00027944991 -235.28642 0 1849800 -235.28642 -235.28642 0.00091924052 -0.00031263655 0.00034658675 0.0027237714 -235.28642 0 1849900 -235.28642 -235.28642 0.00046582119 0.00041925284 0.00044099504 0.00053721569 -235.28642 0 1850000 -235.28642 -235.28642 -9.6907126e-08 8.5426046e-08 -2.0376794e-07 -1.7237948e-07 -235.28642 0 1850100 -235.28642 -235.28642 9.3982134e-09 -5.7568457e-09 3.4704632e-08 -7.5314567e-10 -235.28642 0 1850160 -235.28642 -235.28642 2.7905228e-09 -2.668185e-09 2.6968208e-09 8.3429327e-09 -235.28642 0 Loop time of 19.7703 on 1 procs for 948 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 = -235.281674592 -235.286415644 -235.286415644 Force two-norm initial, final = 0.991161 2.06883e-11 Force max component initial, final = 0.932922 1.82033e-11 Final line search alpha, max atom move = 1 1.82033e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.556 | 17.556 | 17.556 | 0.0 | 88.80 Neigh | 0.79375 | 0.79375 | 0.79375 | 0.0 | 4.01 Comm | 0.35678 | 0.35678 | 0.35678 | 0.0 | 1.80 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.019131 | 0.019131 | 0.019131 | 0.0 | 0.10 Other | | 1.044 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850160 -235.39123 -235.39123 -110.84385 118.11229 3.4713003 -454.11513 -235.39123 0 1850200 -235.39634 -235.39634 25.508364 71.467564 13.269972 -8.2124436 -235.39634 0 1850300 -235.39666 -235.39666 -3.8691253 -1.0437853 -14.67035 4.1067596 -235.39666 0 1850400 -235.39667 -235.39667 0.76249621 0.5009071 0.066707171 1.7198744 -235.39667 0 1850500 -235.39667 -235.39667 -0.43661745 -0.51887777 0.16556889 -0.95654347 -235.39667 0 1850600 -235.39668 -235.39668 0.26785821 0.19889236 0.064130874 0.5405514 -235.39668 0 1850700 -235.39668 -235.39668 0.087362445 0.095797143 0.068104166 0.098186027 -235.39668 0 1850800 -235.39668 -235.39668 0.011617124 0.059588851 -0.009089653 -0.015647825 -235.39668 0 1850900 -235.39668 -235.39668 -9.2079199e-05 -6.4020109e-05 -4.3515756e-05 -0.00016870173 -235.39668 0 1851000 -235.39668 -235.39668 -6.8005882e-07 -4.1632922e-07 -9.820805e-07 -6.4176675e-07 -235.39668 0 1851100 -235.39668 -235.39668 -3.048127e-09 -5.8818122e-09 8.4813734e-10 -4.1107061e-09 -235.39668 0 1851200 -235.39668 -235.39668 -2.9388116e-09 -2.5082732e-09 -3.0533612e-09 -3.2548005e-09 -235.39668 0 1851264 -235.39668 -235.39668 3.0498058e-10 6.8114884e-10 3.1927333e-10 -8.5480428e-11 -235.39668 0 Loop time of 23.0757 on 1 procs for 1104 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 = -235.391226635 -235.396675234 -235.396675234 Force two-norm initial, final = 1.0483 2.34945e-12 Force max component initial, final = 0.990395 1.48472e-12 Final line search alpha, max atom move = 1 1.48472e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.279 | 20.279 | 20.279 | 0.0 | 87.88 Neigh | 1.0199 | 1.0199 | 1.0199 | 0.0 | 4.42 Comm | 0.55172 | 0.55172 | 0.55172 | 0.0 | 2.39 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.00 Modify | 0.035708 | 0.035708 | 0.035708 | 0.0 | 0.15 Other | | 1.189 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 141 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 : 1851264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851264 -235.50419 -235.50419 -111.54906 110.33965 11.270755 -456.25758 -235.50419 0 1851300 -235.50946 -235.50946 5.6062364 8.4395619 3.1394962 5.239651 -235.50946 0 1851400 -235.50983 -235.50983 -1.067186 -4.1322285 1.2184009 -0.2877304 -235.50983 0 1851500 -235.50985 -235.50985 -0.072555621 0.006638788 -0.28106776 0.056762108 -235.50985 0 1851600 -235.50985 -235.50985 0.0089196755 -0.66984964 0.57824592 0.11836275 -235.50985 0 1851700 -235.50985 -235.50985 0.00034876736 0.0035162498 0.011644476 -0.014114424 -235.50985 0 1851800 -235.50985 -235.50985 3.8153652e-07 1.5527655e-06 -6.2532447e-07 2.1716853e-07 -235.50985 0 1851900 -235.50985 -235.50985 2.5650451e-07 6.4123824e-08 1.8857772e-07 5.1681199e-07 -235.50985 0 1852000 -235.50985 -235.50985 -8.2353483e-09 -1.2597437e-08 -4.9381565e-09 -7.1704514e-09 -235.50985 0 1852065 -235.50985 -235.50985 5.5751174e-09 2.5744009e-09 4.9783092e-09 9.1726421e-09 -235.50985 0 Loop time of 16.8429 on 1 procs for 801 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 = -235.504191737 -235.509853845 -235.509853845 Force two-norm initial, final = 1.04954 2.35375e-11 Force max component initial, final = 0.994726 2.00011e-11 Final line search alpha, max atom move = 1 2.00011e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.695 | 14.695 | 14.695 | 0.0 | 87.25 Neigh | 0.86853 | 0.86853 | 0.86853 | 0.0 | 5.16 Comm | 0.40537 | 0.40537 | 0.40537 | 0.0 | 2.41 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.01 Other | | 0.8715 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 1852065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852065 -235.61409 -235.61409 -107.10596 91.432307 21.904211 -434.6544 -235.61409 0 1852100 -235.61894 -235.61894 9.8680572 27.077952 -10.380497 12.906716 -235.61894 0 1852200 -235.61932 -235.61932 0.26519139 5.7277076 -3.7277422 -1.2043912 -235.61932 0 1852300 -235.61934 -235.61934 1.7982181 0.80836058 2.6119581 1.9743357 -235.61934 0 1852400 -235.61934 -235.61934 0.067529405 0.19179802 -0.5588597 0.5696499 -235.61934 0 1852500 -235.61934 -235.61934 -0.3586429 -0.59956749 -0.19990912 -0.27645209 -235.61934 0 1852600 -235.61934 -235.61934 0.040590134 0.11185833 0.037445893 -0.027533823 -235.61934 0 1852700 -235.61934 -235.61934 -0.0011246285 0.08823601 -0.015464705 -0.076145191 -235.61934 0 1852800 -235.61934 -235.61934 -0.0049265416 -0.013520842 -0.0084300521 0.0071712689 -235.61934 0 1852900 -235.61934 -235.61934 -0.0023419079 -0.00083314612 -0.010497542 0.0043049639 -235.61934 0 1853000 -235.61934 -235.61934 -0.0008266479 0.0018031746 0.00065238917 -0.0049355075 -235.61934 0 1853100 -235.61934 -235.61934 0.0020306696 0.0010801963 0.0045617066 0.00045010592 -235.61934 0 1853200 -235.61934 -235.61934 -1.6752973e-08 1.5815918e-07 -1.3378378e-07 -7.4634323e-08 -235.61934 0 1853300 -235.61934 -235.61934 5.90299e-08 8.2182702e-08 1.389515e-08 8.1011847e-08 -235.61934 0 1853334 -235.61934 -235.61934 1.0280819e-10 -4.3995322e-11 3.743918e-10 -2.19719e-11 -235.61934 0 Loop time of 26.2369 on 1 procs for 1269 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 = -235.614091303 -235.619343566 -235.619343566 Force two-norm initial, final = 0.994519 3.96609e-12 Force max component initial, final = 0.947308 9.75317e-13 Final line search alpha, max atom move = 1 9.75317e-13 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.478 | 23.478 | 23.478 | 0.0 | 89.49 Neigh | 0.94807 | 0.94807 | 0.94807 | 0.0 | 3.61 Comm | 0.59884 | 0.59884 | 0.59884 | 0.0 | 2.28 Output | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.00 Modify | 0.0038302 | 0.0038302 | 0.0038302 | 0.0 | 0.01 Other | | 1.207 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 127 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 : 1853334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853334 -235.71307 -235.71307 -95.349363 61.906317 36.001462 -383.95587 -235.71307 0 1853400 -235.71717 -235.71717 -0.92034735 -2.2438243 0.72763295 -1.2448507 -235.71717 0 1853500 -235.71725 -235.71725 1.4014871 -0.0011170746 1.701589 2.5039893 -235.71725 0 1853600 -235.71725 -235.71725 0.23400923 0.74553769 0.51469904 -0.55820903 -235.71725 0 1853700 -235.71725 -235.71725 -0.053407164 -0.89026354 0.37325651 0.35678554 -235.71725 0 1853800 -235.71725 -235.71725 -0.010044296 0.0068044193 -0.010022544 -0.026914762 -235.71725 0 1853900 -235.71725 -235.71725 0.0073626318 -0.0087818138 0.014183709 0.016686001 -235.71725 0 1853938 -235.71725 -235.71725 -0.00046119999 0.013494031 -0.0052969192 -0.0095807121 -235.71725 0 Loop time of 12.7455 on 1 procs for 604 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 = -235.713071935 -235.717254722 -235.717254722 Force two-norm initial, final = 0.873984 3.85607e-05 Force max component initial, final = 0.836553 2.93875e-05 Final line search alpha, max atom move = 1 2.93875e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 86.63 Neigh | 0.80607 | 0.80607 | 0.80607 | 0.0 | 6.32 Comm | 0.32862 | 0.32862 | 0.32862 | 0.0 | 2.58 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.01 Other | | 0.5678 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1853938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853938 -235.79276 -235.79276 -75.994813 23.329032 52.341087 -303.65456 -235.79276 0 1854000 -235.79523 -235.79523 -3.1481611 -15.553842 -11.331947 17.441306 -235.79523 0 1854100 -235.79541 -235.79541 0.47935514 0.6715289 -0.29204768 1.0585842 -235.79541 0 1854200 -235.79542 -235.79542 -0.88817437 0.47569189 0.092042846 -3.2322578 -235.79542 0 1854300 -235.79543 -235.79543 -0.029802795 -0.0015212277 -0.034995157 -0.052892002 -235.79543 0 1854400 -235.79543 -235.79543 -0.0018614066 0.0090711 -0.011205483 -0.0034498371 -235.79543 0 1854500 -235.79543 -235.79543 -0.0095366702 -0.034638358 0.0066487158 -0.00062036871 -235.79543 0 1854600 -235.79543 -235.79543 -3.1152927e-05 4.4843502e-05 -0.00012254463 -1.5757651e-05 -235.79543 0 1854700 -235.79543 -235.79543 -2.2100554e-06 -1.9827227e-05 -2.1797533e-05 3.4994594e-05 -235.79543 0 1854800 -235.79543 -235.79543 7.6594997e-09 1.1707413e-08 3.9886684e-09 7.2824174e-09 -235.79543 0 1854804 -235.79543 -235.79543 -1.5630087e-09 -1.8961352e-09 1.3986082e-09 -4.1914992e-09 -235.79543 0 Loop time of 18.7193 on 1 procs for 866 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 = -235.792760527 -235.795425202 -235.795425202 Force two-norm initial, final = 0.691782 1.60827e-11 Force max component initial, final = 0.661418 9.13118e-12 Final line search alpha, max atom move = 1 9.13118e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.741 | 15.741 | 15.741 | 0.0 | 84.09 Neigh | 1.5766 | 1.5766 | 1.5766 | 0.0 | 8.42 Comm | 0.47365 | 0.47365 | 0.47365 | 0.0 | 2.53 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 0.01 Other | | 0.9254 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 216 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854804 -235.8458 -235.8458 -51.131278 -23.434364 70.235045 -200.19451 -235.8458 0 1854900 -235.84697 -235.84697 2.9483364 -0.74124933 5.5925955 3.9936631 -235.84697 0 1855000 -235.84698 -235.84698 -0.35439479 -1.2771293 0.3494781 -0.13553314 -235.84698 0 1855100 -235.84698 -235.84698 0.16237504 0.2871219 -0.22363198 0.42363518 -235.84698 0 1855200 -235.84698 -235.84698 -0.33065397 -0.39354455 -0.24384224 -0.35457512 -235.84698 0 1855300 -235.84698 -235.84698 0.082890932 0.087608083 0.095315993 0.06574872 -235.84698 0 1855400 -235.84698 -235.84698 0.026387788 0.018531547 0.012268686 0.048363133 -235.84698 0 1855500 -235.84698 -235.84698 -0.019237504 -0.019336443 -0.067394723 0.029018655 -235.84698 0 1855600 -235.84698 -235.84698 -7.4411759e-06 0.0050003865 -0.0038712258 -0.0011514842 -235.84698 0 1855700 -235.84698 -235.84698 -6.8472847e-08 3.560109e-05 2.3237316e-05 -5.9043824e-05 -235.84698 0 1855755 -235.84698 -235.84698 -6.6531263e-09 6.718289e-07 1.1334375e-07 -8.0513202e-07 -235.84698 0 Loop time of 19.7478 on 1 procs for 951 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 = -235.845796162 -235.846978835 -235.846978835 Force two-norm initial, final = 0.47693 3.60642e-09 Force max component initial, final = 0.435973 1.75354e-09 Final line search alpha, max atom move = 1 1.75354e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.524 | 17.524 | 17.524 | 0.0 | 88.74 Neigh | 0.56518 | 0.56518 | 0.56518 | 0.0 | 2.86 Comm | 0.48682 | 0.48682 | 0.48682 | 0.0 | 2.47 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.019406 | 0.019406 | 0.019406 | 0.0 | 0.10 Other | | 1.151 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1855755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855755 -235.86786 -235.86786 -20.804331 -70.018907 88.20768 -80.601767 -235.86786 0 1855800 -235.86808 -235.86808 -1.5480826 0.64383381 -8.909456 3.6213745 -235.86808 0 1855900 -235.8681 -235.8681 0.33371264 4.4616694 -1.5320537 -1.9284778 -235.8681 0 1856000 -235.8681 -235.8681 0.0045904062 0.0077298656 -0.044412126 0.050453479 -235.8681 0 1856100 -235.8681 -235.8681 0.014205205 0.10117901 -0.10080607 0.042242677 -235.8681 0 1856200 -235.8681 -235.8681 0.0018385162 -0.027639943 0.069632508 -0.036477016 -235.8681 0 1856300 -235.8681 -235.8681 0.0013874875 0.009415671 -0.013427025 0.0081738167 -235.8681 0 1856400 -235.8681 -235.8681 0.0013228852 0.00011861538 0.0028922132 0.00095782695 -235.8681 0 1856500 -235.8681 -235.8681 -7.9139862e-07 1.9584299e-07 -1.7097793e-07 -2.3990609e-06 -235.8681 0 1856600 -235.8681 -235.8681 2.6611831e-07 1.044421e-07 4.8797819e-07 2.0593463e-07 -235.8681 0 1856700 -235.8681 -235.8681 -3.6716594e-09 -6.8600929e-09 -1.2569937e-08 8.415052e-09 -235.8681 0 1856726 -235.8681 -235.8681 2.3710821e-10 -5.0894551e-09 -3.5897879e-09 9.3905677e-09 -235.8681 0 Loop time of 19.6044 on 1 procs for 971 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 = -235.867857294 -235.868099484 -235.868099484 Force two-norm initial, final = 0.305148 2.46479e-11 Force max component initial, final = 0.192069 2.04484e-11 Final line search alpha, max atom move = 1 2.04484e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.766 | 17.766 | 17.766 | 0.0 | 90.62 Neigh | 0.39333 | 0.39333 | 0.39333 | 0.0 | 2.01 Comm | 0.29476 | 0.29476 | 0.29476 | 0.0 | 1.50 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0026922 | 0.0026922 | 0.0026922 | 0.0 | 0.01 Other | | 1.147 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1856726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856726 -235.85907 -235.85907 8.7092569 -113.47584 101.98529 37.618315 -235.85907 0 1856800 -235.85918 -235.85918 -0.54613745 -0.72561514 0.097649831 -1.0104471 -235.85918 0 1856900 -235.85918 -235.85918 0.097730377 1.1613912 -1.1883696 0.32016952 -235.85918 0 1857000 -235.85918 -235.85918 -0.077534852 -0.06507525 -0.14331731 -0.024211998 -235.85918 0 1857100 -235.85918 -235.85918 0.0049447665 -0.002758915 -4.1282927e-06 0.017597343 -235.85918 0 1857200 -235.85918 -235.85918 1.1698412e-07 -6.2916294e-06 -7.1543712e-06 1.3796953e-05 -235.85918 0 1857300 -235.85918 -235.85918 1.7112155e-07 1.7883269e-07 2.1765979e-07 1.1687218e-07 -235.85918 0 1857337 -235.85918 -235.85918 1.3402046e-08 2.3484872e-07 -1.4639369e-07 -4.8248896e-08 -235.85918 0 Loop time of 12.2442 on 1 procs for 611 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.859069288 -235.85918439 -235.85918439 Force two-norm initial, final = 0.343146 6.22849e-10 Force max component initial, final = 0.247076 5.11464e-10 Final line search alpha, max atom move = 1 5.11464e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 89.37 Neigh | 0.21164 | 0.21164 | 0.21164 | 0.0 | 1.73 Comm | 0.30451 | 0.30451 | 0.30451 | 0.0 | 2.49 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 0.784 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1857337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857337 -235.824 -235.824 34.393276 -147.7886 110.17492 140.79351 -235.824 0 1857400 -235.82461 -235.82461 0.8278554 0.37543552 -1.0643317 3.1724624 -235.82461 0 1857500 -235.82464 -235.82464 0.26439752 0.70217937 -0.1751089 0.26612209 -235.82464 0 1857600 -235.82464 -235.82464 -0.97900916 -0.58228375 -1.4472698 -0.90747391 -235.82464 0 1857700 -235.82464 -235.82464 0.10305323 0.23275181 -0.031387117 0.10779499 -235.82464 0 1857800 -235.82464 -235.82464 0.0019420216 -0.0060946887 0.0087591174 0.0031616361 -235.82464 0 1857900 -235.82464 -235.82464 0.0001066909 -0.00028921389 0.00033321536 0.00027607123 -235.82464 0 1858000 -235.82464 -235.82464 1.592893e-05 -5.1851764e-05 5.3435185e-07 9.9104202e-05 -235.82464 0 1858100 -235.82464 -235.82464 -2.0960883e-06 -8.8904019e-07 -6.1012867e-07 -4.7890959e-06 -235.82464 0 1858188 -235.82464 -235.82464 1.2517182e-08 2.125811e-08 1.2081067e-08 4.2123695e-09 -235.82464 0 Loop time of 17.5065 on 1 procs for 851 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 = -235.824003555 -235.824638857 -235.824638857 Force two-norm initial, final = 0.510712 5.51236e-11 Force max component initial, final = 0.321794 4.63039e-11 Final line search alpha, max atom move = 1 4.63039e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.647 | 15.647 | 15.647 | 0.0 | 89.38 Neigh | 0.51753 | 0.51753 | 0.51753 | 0.0 | 2.96 Comm | 0.4006 | 0.4006 | 0.4006 | 0.0 | 2.29 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0025578 | 0.0025578 | 0.0025578 | 0.0 | 0.01 Other | | 0.9379 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1858188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858188 -235.77017 -235.77017 53.964854 -167.8797 111.94698 217.82728 -235.77017 0 1858200 -235.77125 -235.77125 -3.6029208 -18.39963 8.1803977 -0.58953044 -235.77125 0 1858300 -235.77152 -235.77152 7.0717621 12.695544 6.5558231 1.9639196 -235.77152 0 1858400 -235.77153 -235.77153 0.1700575 -0.23535129 1.6590306 -0.91350681 -235.77153 0 1858500 -235.77154 -235.77154 -0.25072741 -1.1195363 0.22488918 0.14246489 -235.77154 0 1858600 -235.77154 -235.77154 -0.050306517 -0.10308174 -0.045539642 -0.0022981703 -235.77154 0 1858700 -235.77154 -235.77154 -0.012149443 -0.004578766 -0.00058351823 -0.031286045 -235.77154 0 1858800 -235.77154 -235.77154 0.0035829662 -0.0058560142 0.011518098 0.0050868145 -235.77154 0 1858900 -235.77154 -235.77154 0.0014612674 -0.00028628047 0.011573087 -0.0069030042 -235.77154 0 1858997 -235.77154 -235.77154 -0.0010810208 -0.0052590702 -0.0050888373 0.0071048452 -235.77154 0 Loop time of 16.737 on 1 procs for 809 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 = -235.770167054 -235.771537099 -235.771537099 Force two-norm initial, final = 0.656782 2.28885e-05 Force max component initial, final = 0.474336 1.54698e-05 Final line search alpha, max atom move = 1 1.54698e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.938 | 14.938 | 14.938 | 0.0 | 89.25 Neigh | 0.63465 | 0.63465 | 0.63465 | 0.0 | 3.79 Comm | 0.30964 | 0.30964 | 0.30964 | 0.0 | 1.85 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.11 Other | | 0.8356 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1858997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858997 -235.82421 -235.82421 -53.266573 -1.5234422 51.37459 -209.65087 -235.82421 0 1859000 -235.82447 -235.82447 -3.8884909 74.461057 -233.4848 147.35827 -235.82447 0 1859100 -235.82546 -235.82546 5.5088956 3.2777909 12.936647 0.31224853 -235.82546 0 1859200 -235.82547 -235.82547 -0.46259225 0.39515423 -1.2303218 -0.55260923 -235.82547 0 1859300 -235.82547 -235.82547 -0.56998754 -0.44654172 -0.33459683 -0.92882406 -235.82547 0 1859400 -235.82547 -235.82547 0.21776502 0.039563897 0.25968099 0.35405017 -235.82547 0 1859500 -235.82547 -235.82547 -0.056649729 -0.06999031 -0.015258028 -0.08470085 -235.82547 0 1859600 -235.82547 -235.82547 0.039282195 0.029889843 0.011568691 0.076388052 -235.82547 0 1859700 -235.82547 -235.82547 0.011898874 0.024641417 0.02473531 -0.013680104 -235.82547 0 1859800 -235.82547 -235.82547 1.5453991e-07 1.577954e-05 7.863482e-06 -2.3179403e-05 -235.82547 0 1859900 -235.82547 -235.82547 1.5608025e-09 -1.8438965e-09 -4.092338e-08 4.7449684e-08 -235.82547 0 1860000 -235.82547 -235.82547 1.2797676e-08 5.1233998e-09 1.9856474e-08 1.3413154e-08 -235.82547 0 1860047 -235.82547 -235.82547 -8.7918181e-10 -8.5652313e-10 -1.7569409e-09 -2.4081354e-11 -235.82547 0 Loop time of 21.3592 on 1 procs for 1050 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 = -235.824211717 -235.825469371 -235.825469371 Force two-norm initial, final = 0.482869 5.34305e-12 Force max component initial, final = 0.456594 3.82549e-12 Final line search alpha, max atom move = 1 3.82549e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.046 | 19.046 | 19.046 | 0.0 | 89.17 Neigh | 0.60807 | 0.60807 | 0.60807 | 0.0 | 2.85 Comm | 0.43238 | 0.43238 | 0.43238 | 0.0 | 2.02 Output | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.00 Modify | 0.019213 | 0.019213 | 0.019213 | 0.0 | 0.09 Other | | 1.253 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1860047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860047 -235.76711 -235.76711 58.019973 -180.99435 123.31182 231.74246 -235.76711 0 1860100 -235.76856 -235.76856 6.0391605 17.549659 -9.1343091 9.7021317 -235.76856 0 1860200 -235.76865 -235.76865 0.10374182 0.74023615 0.62940628 -1.058417 -235.76865 0 1860300 -235.76865 -235.76865 -0.0065820278 -0.0091524344 -0.12463975 0.1140461 -235.76865 0 1860400 -235.76865 -235.76865 -0.45355488 -0.40718086 -0.55051464 -0.40296915 -235.76865 0 1860500 -235.76865 -235.76865 0.0076460509 -0.01020205 0.0039710438 0.029169159 -235.76865 0 1860600 -235.76865 -235.76865 0.00122616 -0.0037538548 -0.0072979226 0.014730257 -235.76865 0 1860700 -235.76865 -235.76865 -0.0039182456 -0.0090245796 -0.011102021 0.0083718635 -235.76865 0 1860800 -235.76865 -235.76865 -0.0019925016 -0.0072972862 0.0010362027 0.0002835788 -235.76865 0 1860900 -235.76865 -235.76865 -0.0004494318 0.00041824608 -0.0010743357 -0.00069220579 -235.76865 0 1861000 -235.76865 -235.76865 6.193673e-05 8.3145038e-05 9.5364553e-05 7.3005997e-06 -235.76865 0 1861100 -235.76865 -235.76865 -1.9858818e-06 -5.7821789e-06 -5.9470056e-06 5.7715389e-06 -235.76865 0 1861200 -235.76865 -235.76865 9.2500238e-10 -3.2787933e-10 -3.4131145e-09 6.516001e-09 -235.76865 0 1861248 -235.76865 -235.76865 2.2217814e-09 -1.1701419e-09 5.3323156e-09 2.5031704e-09 -235.76865 0 Loop time of 24.4662 on 1 procs for 1201 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 = -235.767106099 -235.768651649 -235.768651649 Force two-norm initial, final = 0.705099 1.35736e-11 Force max component initial, final = 0.504636 1.16108e-11 Final line search alpha, max atom move = 1 1.16108e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.123 | 22.123 | 22.123 | 0.0 | 90.42 Neigh | 0.73966 | 0.73966 | 0.73966 | 0.0 | 3.02 Comm | 0.64768 | 0.64768 | 0.64768 | 0.0 | 2.65 Output | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.00 Modify | 0.019816 | 0.019816 | 0.019816 | 0.0 | 0.08 Other | | 0.9351 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1861248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861248 -235.70517 -235.70517 63.554751 -175.90304 112.53842 254.02887 -235.70517 0 1861300 -235.70689 -235.70689 -1.3174462 -1.5608902 -1.3181527 -1.0732957 -235.70689 0 1861400 -235.70695 -235.70695 0.56829204 -0.66895485 1.2198674 1.1539635 -235.70695 0 1861500 -235.70695 -235.70695 0.30142373 -0.41926755 0.85459386 0.46894489 -235.70695 0 1861600 -235.70695 -235.70695 -0.25995715 0.11652419 -0.74686638 -0.14952926 -235.70695 0 1861700 -235.70695 -235.70695 -0.035462083 -0.031607254 -0.13274642 0.057967426 -235.70695 0 1861800 -235.70695 -235.70695 0.088404424 0.21758341 0.1934935 -0.14586364 -235.70695 0 1861900 -235.70695 -235.70695 0.17263744 0.38451396 0.15617143 -0.022773075 -235.70695 0 1862000 -235.70695 -235.70695 -0.003235265 0.095348888 -0.036639017 -0.068415666 -235.70695 0 1862100 -235.70695 -235.70695 -0.002001555 0.021196292 0.0034192263 -0.030620184 -235.70695 0 1862200 -235.70695 -235.70695 0.0047520587 0.029758933 0.001150312 -0.016653069 -235.70695 0 1862300 -235.70695 -235.70695 0.063205164 0.060616531 0.060640756 0.068358207 -235.70695 0 1862400 -235.70695 -235.70695 -0.00014803641 0.0011209025 -0.002119326 0.00055431432 -235.70695 0 1862500 -235.70695 -235.70695 -2.4621766e-07 -3.5181879e-07 -2.1722135e-07 -1.6961284e-07 -235.70695 0 1862600 -235.70695 -235.70695 -5.4976224e-10 -3.4488713e-09 2.3566953e-09 -5.5711078e-10 -235.70695 0 1862609 -235.70695 -235.70695 1.1438216e-09 1.6672646e-09 1.4326144e-09 3.3158589e-10 -235.70695 0 Loop time of 27.2963 on 1 procs for 1361 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 = -235.705167117 -235.706947432 -235.706947432 Force two-norm initial, final = 0.728515 7.11169e-12 Force max component initial, final = 0.553255 3.63279e-12 Final line search alpha, max atom move = 1 3.63279e-12 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.762 | 24.762 | 24.762 | 0.0 | 90.71 Neigh | 0.43752 | 0.43752 | 0.43752 | 0.0 | 1.60 Comm | 0.54111 | 0.54111 | 0.54111 | 0.0 | 1.98 Output | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.00 Modify | 0.052596 | 0.052596 | 0.052596 | 0.0 | 0.19 Other | | 1.503 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862609 -235.64531 -235.64531 62.398957 -158.78666 97.618235 248.3653 -235.64531 0 1862700 -235.64697 -235.64697 -4.9278509 -5.3279497 -3.3407628 -6.1148402 -235.64697 0 1862800 -235.64698 -235.64698 1.4395593 1.3236275 -0.93381419 3.9288647 -235.64698 0 1862900 -235.64698 -235.64698 -0.16816447 -0.21406846 -0.44702074 0.15659578 -235.64698 0 1863000 -235.64698 -235.64698 0.0028352682 0.00044202337 -0.011084833 0.019148614 -235.64698 0 1863100 -235.64698 -235.64698 0.00050297482 0.00036252505 -4.890442e-05 0.0011953038 -235.64698 0 1863200 -235.64698 -235.64698 4.5835049e-06 7.1919264e-05 -1.3299878e-06 -5.6838761e-05 -235.64698 0 1863300 -235.64698 -235.64698 -1.1574528e-06 2.107116e-06 4.6846471e-07 -6.0479391e-06 -235.64698 0 1863359 -235.64698 -235.64698 -5.3623155e-07 -4.2806272e-07 -6.916427e-07 -4.8898924e-07 -235.64698 0 Loop time of 15.3862 on 1 procs for 750 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 = -235.645311073 -235.646977861 -235.646977861 Force two-norm initial, final = 0.688748 2.08449e-09 Force max component initial, final = 0.541008 1.50662e-09 Final line search alpha, max atom move = 1 1.50662e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.654 | 13.654 | 13.654 | 0.0 | 88.74 Neigh | 0.59361 | 0.59361 | 0.59361 | 0.0 | 3.86 Comm | 0.25271 | 0.25271 | 0.25271 | 0.0 | 1.64 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.02231 | 0.02231 | 0.02231 | 0.0 | 0.14 Other | | 0.8635 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863359 -235.59265 -235.59265 54.607831 -134.42952 79.38511 218.8679 -235.59265 0 1863400 -235.59388 -235.59388 15.118104 29.445967 24.424355 -8.5160099 -235.59388 0 1863500 -235.59394 -235.59394 0.93544153 0.29785885 0.76691946 1.7415463 -235.59394 0 1863600 -235.59394 -235.59394 -0.32321846 1.1753213 -0.66109403 -1.4838826 -235.59394 0 1863700 -235.59394 -235.59394 -0.49988202 0.42543843 -0.75147984 -1.1736046 -235.59394 0 1863800 -235.59394 -235.59394 0.22102005 0.22228938 0.064150172 0.37662061 -235.59394 0 1863900 -235.59394 -235.59394 -0.031138619 -0.15836908 -0.16608597 0.23103919 -235.59394 0 1864000 -235.59394 -235.59394 -0.065103209 0.045966128 -0.030828486 -0.21044727 -235.59394 0 1864096 -235.59394 -235.59394 -0.00044775878 0.021033189 -0.0035700879 -0.018806378 -235.59394 0 Loop time of 15.0591 on 1 procs for 737 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 = -235.592653655 -235.593941236 -235.593941236 Force two-norm initial, final = 0.596823 6.44046e-05 Force max component initial, final = 0.476833 4.58392e-05 Final line search alpha, max atom move = 1 4.58392e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 89.47 Neigh | 0.3955 | 0.3955 | 0.3955 | 0.0 | 2.63 Comm | 0.33403 | 0.33403 | 0.33403 | 0.0 | 2.22 Output | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.14 Modify | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 0.02 Other | | 0.8336 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1864096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864096 -235.55078 -235.55078 43.779098 -104.56525 60.201105 175.70144 -235.55078 0 1864100 -235.55127 -235.55127 -127.15725 -136.70249 -228.62745 -16.141818 -235.55127 0 1864200 -235.5516 -235.5516 0.34615057 1.1823892 -0.18852637 0.044588931 -235.5516 0 1864300 -235.5516 -235.5516 -0.017917375 0.11290852 -0.13347518 -0.033185472 -235.5516 0 1864400 -235.5516 -235.5516 -0.021393259 0.044928938 -0.095364408 -0.013744308 -235.5516 0 1864500 -235.5516 -235.5516 -0.022473263 -0.044479483 -0.062497071 0.039556766 -235.5516 0 1864600 -235.5516 -235.5516 0.00082281901 0.0056818183 -0.012200199 0.0089868375 -235.5516 0 1864700 -235.5516 -235.5516 -0.00048484393 0.0010394454 0.00079296905 -0.0032869462 -235.5516 0 1864800 -235.5516 -235.5516 -0.00026012974 0.028210081 -0.0077231215 -0.021267349 -235.5516 0 1864831 -235.5516 -235.5516 -0.00057030885 -0.00054611963 -0.00061598829 -0.00054881864 -235.5516 0 Loop time of 15.0496 on 1 procs for 735 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 = -235.550782596 -235.551604252 -235.551604252 Force two-norm initial, final = 0.473356 2.5878e-06 Force max component initial, final = 0.382846 1.34226e-06 Final line search alpha, max atom move = 1 1.34226e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.505 | 13.505 | 13.505 | 0.0 | 89.74 Neigh | 0.44317 | 0.44317 | 0.44317 | 0.0 | 2.94 Comm | 0.2277 | 0.2277 | 0.2277 | 0.0 | 1.51 Output | 0.01664 | 0.01664 | 0.01664 | 0.0 | 0.11 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.01 Other | | 0.855 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1864831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864831 -235.52207 -235.52207 30.221551 -70.385954 40.097472 120.95314 -235.52207 0 1864900 -235.52245 -235.52245 -0.10612143 -1.1246747 -0.89272201 1.6990324 -235.52245 0 1865000 -235.52246 -235.52246 0.35604306 1.5684379 -0.36816347 -0.13214522 -235.52246 0 1865100 -235.52246 -235.52246 0.087162668 0.24704186 -0.24979519 0.26424133 -235.52246 0 1865200 -235.52246 -235.52246 0.057063487 0.10249245 0.0035760095 0.065122006 -235.52246 0 1865300 -235.52246 -235.52246 4.4861326e-05 0.00010585584 -2.8187637e-05 5.6915771e-05 -235.52246 0 1865400 -235.52246 -235.52246 -3.2650468e-09 5.4971889e-09 -3.4323395e-08 1.9031066e-08 -235.52246 0 1865453 -235.52246 -235.52246 -2.9633642e-10 -1.5523912e-08 -2.7120724e-08 4.1755627e-08 -235.52246 0 Loop time of 12.8351 on 1 procs for 622 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 = -235.52206972 -235.522461837 -235.522461837 Force two-norm initial, final = 0.323455 1.14241e-10 Force max component initial, final = 0.263583 9.09909e-11 Final line search alpha, max atom move = 1 9.09909e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 89.11 Neigh | 0.48138 | 0.48138 | 0.48138 | 0.0 | 3.75 Comm | 0.25107 | 0.25107 | 0.25107 | 0.0 | 1.96 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.01 Other | | 0.6635 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1865453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865453 -235.50795 -235.50795 14.697824 -34.629717 19.675253 59.047937 -235.50795 0 1865500 -235.50805 -235.50805 0.67767209 0.85792453 0.699477 0.47561474 -235.50805 0 1865600 -235.50805 -235.50805 0.4274385 1.8045687 0.13247161 -0.6547248 -235.50805 0 1865700 -235.50805 -235.50805 -0.10077684 -0.080471222 -0.15380011 -0.068059193 -235.50805 0 1865800 -235.50805 -235.50805 -0.014896633 -0.043037373 -0.0081477418 0.0064952161 -235.50805 0 1865900 -235.50805 -235.50805 6.3225019e-06 5.9791267e-06 3.967009e-06 9.0213699e-06 -235.50805 0 1866000 -235.50805 -235.50805 7.7113892e-08 3.9781583e-07 -5.8362974e-07 4.1715559e-07 -235.50805 0 1866100 -235.50805 -235.50805 7.1663815e-09 -6.7285818e-10 1.4053355e-08 8.1186479e-09 -235.50805 0 1866198 -235.50805 -235.50805 8.0287993e-10 4.628071e-09 6.5543278e-09 -8.773759e-09 -235.50805 0 Loop time of 15.0846 on 1 procs for 745 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 = -235.507952227 -235.508053843 -235.508053843 Force two-norm initial, final = 0.15852 2.7097e-11 Force max component initial, final = 0.128689 1.91211e-11 Final line search alpha, max atom move = 1 1.91211e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.741 | 13.741 | 13.741 | 0.0 | 91.09 Neigh | 0.17611 | 0.17611 | 0.17611 | 0.0 | 1.17 Comm | 0.38344 | 0.38344 | 0.38344 | 0.0 | 2.54 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0021458 | 0.0021458 | 0.0021458 | 0.0 | 0.01 Other | | 0.7813 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1866198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866198 -235.50906 -235.50906 -1.2339846 1.9886618 -1.2886633 -4.4019525 -235.50906 0 1866200 -235.50906 -235.50906 -6.1449475 -12.534733 -5.0422741 -0.85783545 -235.50906 0 1866300 -235.50906 -235.50906 0.69913832 0.11713129 0.53159258 1.4486911 -235.50906 0 1866400 -235.50906 -235.50906 -0.054216621 -0.07988873 0.037097462 -0.11985859 -235.50906 0 1866500 -235.50906 -235.50906 -0.0072026872 0.030055726 -0.041196934 -0.010466854 -235.50906 0 1866600 -235.50906 -235.50906 -0.056207426 -0.1040624 -0.005391175 -0.0591687 -235.50906 0 1866700 -235.50906 -235.50906 0.00013524989 -0.00041164411 7.0467376e-07 0.0008166891 -235.50906 0 1866800 -235.50906 -235.50906 1.971949e-05 1.8499388e-05 2.081395e-05 1.9845134e-05 -235.50906 0 1866900 -235.50906 -235.50906 -3.0664646e-10 1.1521531e-08 -3.6894285e-08 2.4452815e-08 -235.50906 0 1867000 -235.50906 -235.50906 3.8955344e-10 7.848414e-10 -4.2930893e-10 8.1312786e-10 -235.50906 0 1867100 -235.50906 -235.50906 2.9719518e-10 -1.6391632e-09 -3.2870359e-11 2.5636191e-09 -235.50906 0 1867112 -235.50906 -235.50906 4.7661088e-11 -8.3995598e-10 -5.804991e-10 1.5634383e-09 -235.50906 0 Loop time of 18.3885 on 1 procs for 914 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 = -235.509055673 -235.509064516 -235.509064516 Force two-norm initial, final = 0.0144431 4.28762e-12 Force max component initial, final = 0.009594 3.4075e-12 Final line search alpha, max atom move = 1 3.4075e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.798 | 16.798 | 16.798 | 0.0 | 91.35 Neigh | 0.058293 | 0.058293 | 0.058293 | 0.0 | 0.32 Comm | 0.43197 | 0.43197 | 0.43197 | 0.0 | 2.35 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.01911 | 0.01911 | 0.01911 | 0.0 | 0.10 Other | | 1.08 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867112 -235.52533 -235.52533 -16.938879 38.141231 -21.617043 -67.340826 -235.52533 0 1867200 -235.52545 -235.52545 1.5179228 2.4633177 -0.41724883 2.5076995 -235.52545 0 1867300 -235.52545 -235.52545 0.23667158 -0.54787453 0.81543075 0.44245853 -235.52545 0 1867400 -235.52545 -235.52545 0.83369587 0.83271922 0.35392991 1.3144385 -235.52545 0 1867500 -235.52545 -235.52545 0.44041209 -0.0042695535 0.82124137 0.50426447 -235.52545 0 1867600 -235.52545 -235.52545 0.099132732 0.35667484 -0.094515513 0.035238868 -235.52545 0 1867700 -235.52545 -235.52545 0.044675341 0.18137371 -0.038412607 -0.0089350787 -235.52545 0 1867800 -235.52545 -235.52545 0.04832273 0.021645374 0.0040434846 0.11927933 -235.52545 0 1867900 -235.52545 -235.52545 -3.8657431e-06 0.00052459579 0.00042669231 -0.00096288533 -235.52545 0 1867973 -235.52545 -235.52545 -6.160693e-07 2.894121e-06 -2.7662366e-06 -1.9760923e-06 -235.52545 0 Loop time of 16.8595 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.525326929 -235.525454801 -235.525454801 Force two-norm initial, final = 0.178692 1.19139e-08 Force max component initial, final = 0.146768 6.30706e-09 Final line search alpha, max atom move = 1 6.30706e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 92.34 Neigh | 0.16784 | 0.16784 | 0.16784 | 0.0 | 1.00 Comm | 0.31453 | 0.31453 | 0.31453 | 0.0 | 1.87 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.018902 | 0.018902 | 0.018902 | 0.0 | 0.11 Other | | 0.7904 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867973 -235.55598 -235.55598 -31.632677 72.930079 -41.869083 -125.95903 -235.55598 0 1868000 -235.55638 -235.55638 7.4141353 -7.170362 -1.2668567 30.679625 -235.55638 0 1868100 -235.55641 -235.55641 0.97160424 -3.3692021 0.68726004 5.5967547 -235.55641 0 1868200 -235.55642 -235.55642 -0.22164477 0.56881197 -0.3909313 -0.84281498 -235.55642 0 1868300 -235.55642 -235.55642 -0.31789108 -0.054758329 -0.53565583 -0.36325909 -235.55642 0 1868400 -235.55642 -235.55642 -0.06784524 0.071341288 -0.034774814 -0.24010219 -235.55642 0 1868500 -235.55642 -235.55642 -0.052823878 0.0072023888 -0.23364916 0.067975135 -235.55642 0 1868600 -235.55642 -235.55642 -0.030170792 -0.016969639 -0.028020544 -0.045522194 -235.55642 0 1868700 -235.55642 -235.55642 0.00068940535 -0.013594193 0.015059335 0.00060307391 -235.55642 0 1868773 -235.55642 -235.55642 4.3753077e-05 2.0880583e-05 4.5756972e-05 6.4621678e-05 -235.55642 0 Loop time of 16.0974 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.555984396 -235.556418232 -235.556418232 Force two-norm initial, final = 0.336426 2.55276e-07 Force max component initial, final = 0.274512 1.40841e-07 Final line search alpha, max atom move = 1 1.40841e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 88.94 Neigh | 0.64173 | 0.64173 | 0.64173 | 0.0 | 3.99 Comm | 0.2349 | 0.2349 | 0.2349 | 0.0 | 1.46 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0025005 | 0.0025005 | 0.0025005 | 0.0 | 0.02 Other | | 0.9006 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1868773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868773 -235.59945 -235.59945 -44.352475 104.05742 -60.995154 -176.11969 -235.59945 0 1868800 -235.60022 -235.60022 -7.9022402 -11.893616 -0.5211436 -11.291961 -235.60022 0 1868900 -235.60031 -235.60031 -4.8923287 -10.510695 2.7911684 -6.9574592 -235.60031 0 1869000 -235.60031 -235.60031 -0.17927146 -0.57249615 -0.08988285 0.12456462 -235.60031 0 1869100 -235.60031 -235.60031 -0.17065211 -0.2748528 -0.47895088 0.24184737 -235.60031 0 1869200 -235.60031 -235.60031 0.19711867 0.23128813 0.18191548 0.17815239 -235.60031 0 1869300 -235.60031 -235.60031 0.07529334 0.053780274 0.17706096 -0.0049612113 -235.60031 0 1869400 -235.60031 -235.60031 -0.050338807 0.066126766 -0.050249703 -0.16689348 -235.60031 0 1869500 -235.60031 -235.60031 -0.14168258 -0.19609734 -0.057789842 -0.17116056 -235.60031 0 1869600 -235.60031 -235.60031 0.00055311799 0.00045576605 0.00047617552 0.0007274124 -235.60031 0 1869700 -235.60031 -235.60031 -5.0092106e-07 -5.7022801e-06 5.3059428e-06 -1.1064259e-06 -235.60031 0 1869800 -235.60031 -235.60031 1.8510714e-09 -2.9148691e-08 1.320693e-08 2.1494975e-08 -235.60031 0 1869900 -235.60031 -235.60031 -1.1775675e-09 -5.3797559e-09 -1.4768212e-09 3.3238745e-09 -235.60031 0 1869953 -235.60031 -235.60031 1.6860421e-11 1.1510047e-10 2.0026688e-11 -8.4545897e-11 -235.60031 0 Loop time of 23.9121 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.599454024 -235.600314307 -235.600314307 Force two-norm initial, final = 0.474042 2.22169e-12 Force max component initial, final = 0.383797 4.83451e-13 Final line search alpha, max atom move = 1 4.83451e-13 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.175 | 21.175 | 21.175 | 0.0 | 88.55 Neigh | 0.77225 | 0.77225 | 0.77225 | 0.0 | 3.23 Comm | 0.63062 | 0.63062 | 0.63062 | 0.0 | 2.64 Output | 0.033239 | 0.033239 | 0.033239 | 0.0 | 0.14 Modify | 0.036415 | 0.036415 | 0.036415 | 0.0 | 0.15 Other | | 1.265 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869953 -235.65319 -235.65319 -54.243335 131.30672 -78.741909 -215.29481 -235.65319 0 1870000 -235.65439 -235.65439 6.4766697 5.0167497 16.171658 -1.7583984 -235.65439 0 1870100 -235.65449 -235.65449 6.9693188 9.4737714 6.4641049 4.9700801 -235.65449 0 1870200 -235.65449 -235.65449 -1.0616361 -1.0506884 -0.7135762 -1.4206436 -235.65449 0 1870300 -235.65449 -235.65449 0.36652596 1.0038766 0.17814408 -0.082442809 -235.65449 0 1870400 -235.65449 -235.65449 0.21920005 0.17027971 0.13480579 0.35251465 -235.65449 0 1870500 -235.65449 -235.65449 -0.073849775 -0.058840422 -0.040831884 -0.12187702 -235.65449 0 1870581 -235.65449 -235.65449 0.019040769 0.042431865 0.035545425 -0.020854983 -235.65449 0 Loop time of 13.0497 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.65319059 -235.654494822 -235.654494822 Force two-norm initial, final = 0.586381 0.000142456 Force max component initial, final = 0.469108 9.24229e-05 Final line search alpha, max atom move = 1 9.24229e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 86.08 Neigh | 0.78157 | 0.78157 | 0.78157 | 0.0 | 5.99 Comm | 0.34619 | 0.34619 | 0.34619 | 0.0 | 2.65 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0020716 | 0.0020716 | 0.0020716 | 0.0 | 0.02 Other | | 0.6866 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870581 -235.71339 -235.71339 -60.294866 153.42646 -94.989587 -239.32147 -235.71339 0 1870600 -235.71481 -235.71481 16.015754 -1.3437892 41.797066 7.5939842 -235.71481 0 1870700 -235.71503 -235.71503 3.2916735 2.2468602 4.1410512 3.4871091 -235.71503 0 1870800 -235.71503 -235.71503 0.12785637 0.46424395 -0.088777074 0.008102246 -235.71503 0 1870900 -235.71503 -235.71503 0.0049391892 -0.30820769 0.35864998 -0.035624723 -235.71503 0 1871000 -235.71503 -235.71503 0.020364682 0.096965266 0.0020007234 -0.037871942 -235.71503 0 1871100 -235.71503 -235.71503 0.07619292 0.077609503 0.066105847 0.084863408 -235.71503 0 1871200 -235.71503 -235.71503 0.036605566 0.060759989 0.047711857 0.0013448515 -235.71503 0 1871300 -235.71503 -235.71503 0.025630674 0.01137294 0.031114443 0.034404639 -235.71503 0 1871400 -235.71503 -235.71503 0.0058876054 0.017641758 0.0054245368 -0.0054034783 -235.71503 0 1871500 -235.71503 -235.71503 -0.0025913116 0.0023886804 0.0012058164 -0.011368432 -235.71503 0 1871600 -235.71503 -235.71503 -0.0060494781 -0.0072188149 -0.0059015729 -0.0050280465 -235.71503 0 1871700 -235.71503 -235.71503 -7.3274495e-09 -8.6350936e-09 -6.4777113e-09 -6.8695436e-09 -235.71503 0 1871800 -235.71503 -235.71503 4.0712232e-09 -3.8459231e-08 -4.2469542e-08 9.3142442e-08 -235.71503 0 1871900 -235.71503 -235.71503 1.2034025e-09 2.3383544e-09 1.6114921e-09 -3.3963885e-10 -235.71503 0 1871922 -235.71503 -235.71503 -1.9462712e-10 -1.0153759e-10 1.2873614e-10 -6.1107991e-10 -235.71503 0 Loop time of 26.7478 on 1 procs for 1341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.713394636 -235.71503413 -235.71503413 Force two-norm initial, final = 0.664699 2.73012e-12 Force max component initial, final = 0.521381 1.33142e-12 Final line search alpha, max atom move = 1 1.33142e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.922 | 23.922 | 23.922 | 0.0 | 89.44 Neigh | 0.66317 | 0.66317 | 0.66317 | 0.0 | 2.48 Comm | 0.477 | 0.477 | 0.477 | 0.0 | 1.78 Output | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.00 Modify | 0.02023 | 0.02023 | 0.02023 | 0.0 | 0.08 Other | | 1.664 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 96 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 : 1871922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871922 -235.77487 -235.77487 -59.819105 169.18056 -108.49738 -240.14049 -235.77487 0 1872000 -235.77651 -235.77651 -0.34985721 -1.1682239 -3.3836325 3.5022848 -235.77651 0 1872100 -235.77657 -235.77657 -0.18343508 1.3065966 -0.82231836 -1.0345835 -235.77657 0 1872200 -235.77657 -235.77657 0.013751273 -0.017440373 -0.22272596 0.28142015 -235.77657 0 1872300 -235.77657 -235.77657 0.032693789 0.064804473 0.31967605 -0.28639915 -235.77657 0 1872400 -235.77657 -235.77657 -0.0018946769 0.00075980781 -0.00096741818 -0.0054764204 -235.77657 0 1872458 -235.77657 -235.77657 0.001044006 -0.00026691389 0.00092882371 0.0024701082 -235.77657 0 Loop time of 11.2106 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.774865138 -235.776568791 -235.776568791 Force two-norm initial, final = 0.693643 9.27873e-06 Force max component initial, final = 0.523079 5.38102e-06 Final line search alpha, max atom move = 1 5.38102e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7656 | 9.7656 | 9.7656 | 0.0 | 87.11 Neigh | 0.76727 | 0.76727 | 0.76727 | 0.0 | 6.84 Comm | 0.18351 | 0.18351 | 0.18351 | 0.0 | 1.64 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.16 Other | | 0.4761 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1872458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872458 -235.83086 -235.83086 -54.808348 173.05508 -119.19612 -218.284 -235.83086 0 1872500 -235.83218 -235.83218 -5.6811597 -2.5341759 -25.64437 11.135067 -235.83218 0 1872600 -235.8323 -235.8323 2.3432045 1.9021333 2.1768637 2.9506164 -235.8323 0 1872700 -235.8323 -235.8323 -0.25913774 -0.75641757 -0.27264481 0.25164915 -235.8323 0 1872800 -235.8323 -235.8323 -0.08602362 -0.261053 0.24995823 -0.24697608 -235.8323 0 1872900 -235.8323 -235.8323 -0.0026589664 0.06772806 -0.0094349469 -0.066270013 -235.8323 0 1873000 -235.8323 -235.8323 0.011894357 0.015768007 0.0073927375 0.012522326 -235.8323 0 1873100 -235.8323 -235.8323 0.00093181663 0.00037268297 0.0084056157 -0.0059828487 -235.8323 0 1873200 -235.8323 -235.8323 -0.0012840066 5.4269663e-05 -0.0026256722 -0.0012806173 -235.8323 0 1873300 -235.8323 -235.8323 1.7075337e-08 4.0215572e-07 -4.6809898e-07 1.1716927e-07 -235.8323 0 1873394 -235.8323 -235.8323 -2.7140087e-09 -4.1171877e-09 3.2077016e-09 -7.2325399e-09 -235.8323 0 Loop time of 19.0342 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.830857213 -235.832301108 -235.832301108 Force two-norm initial, final = 0.669733 2.33467e-11 Force max component initial, final = 0.475394 1.5753e-11 Final line search alpha, max atom move = 1 1.5753e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.088 | 17.088 | 17.088 | 0.0 | 89.78 Neigh | 0.5644 | 0.5644 | 0.5644 | 0.0 | 2.97 Comm | 0.37651 | 0.37651 | 0.37651 | 0.0 | 1.98 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0030887 | 0.0030887 | 0.0030887 | 0.0 | 0.02 Other | | 1.001 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1873394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873394 -235.87351 -235.87351 -40.51932 166.35438 -123.87421 -164.03813 -235.87351 0 1873400 -235.87411 -235.87411 -37.280377 -7.1378355 -23.894837 -80.808459 -235.87411 0 1873500 -235.87438 -235.87438 0.078206948 0.27970244 0.30251525 -0.34759685 -235.87438 0 1873600 -235.87439 -235.87439 -0.11918686 -0.31112748 -0.22766584 0.18123274 -235.87439 0 1873700 -235.87439 -235.87439 0.16878403 0.046414039 0.084374998 0.37556306 -235.87439 0 1873800 -235.87439 -235.87439 -0.0014377237 -0.00081439717 0.014606232 -0.018105006 -235.87439 0 1873900 -235.87439 -235.87439 0.01510879 0.021890249 0.011449009 0.011987111 -235.87439 0 1874000 -235.87439 -235.87439 0.00019752196 0.00016096741 0.00020967346 0.00022192499 -235.87439 0 1874100 -235.87439 -235.87439 2.5268443e-05 2.6375812e-05 2.4162974e-05 2.5266541e-05 -235.87439 0 1874200 -235.87439 -235.87439 -1.3941865e-08 -2.9688777e-08 3.7348698e-09 -1.5871688e-08 -235.87439 0 1874300 -235.87439 -235.87439 1.2661143e-09 6.8991412e-10 1.24814e-09 1.8602889e-09 -235.87439 0 1874305 -235.87439 -235.87439 -7.8376658e-10 -1.1086174e-09 -3.7774271e-10 -8.6493961e-10 -235.87439 0 Loop time of 18.3132 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.873511106 -235.87438626 -235.87438626 Force two-norm initial, final = 0.582427 3.80717e-12 Force max component initial, final = 0.362242 2.41304e-12 Final line search alpha, max atom move = 1 2.41304e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.25 | 16.25 | 16.25 | 0.0 | 88.74 Neigh | 0.51994 | 0.51994 | 0.51994 | 0.0 | 2.84 Comm | 0.55454 | 0.55454 | 0.55454 | 0.0 | 3.03 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0028024 | 0.0028024 | 0.0028024 | 0.0 | 0.02 Other | | 0.9851 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1874305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874305 -235.89467 -235.89467 -20.406787 144.88076 -123.47828 -82.622839 -235.89467 0 1874400 -235.89496 -235.89496 -0.41168367 0.0061925712 -0.26814853 -0.97309506 -235.89496 0 1874500 -235.89496 -235.89496 -0.054353456 -0.034678169 -0.045372348 -0.083009851 -235.89496 0 1874600 -235.89496 -235.89496 0.24542332 -0.19736973 0.80785025 0.12578943 -235.89496 0 1874700 -235.89496 -235.89496 -0.051393518 -0.049742557 -0.056869726 -0.047568272 -235.89496 0 1874800 -235.89496 -235.89496 0.029958155 0.03536751 0.034227967 0.020278989 -235.89496 0 1874880 -235.89496 -235.89496 0.0016369234 2.5989026e-05 0.0088271137 -0.0039423326 -235.89496 0 Loop time of 11.6179 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.894669218 -235.894960253 -235.894960253 Force two-norm initial, final = 0.454139 2.23492e-05 Force max component initial, final = 0.315449 1.92226e-05 Final line search alpha, max atom move = 1 1.92226e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 88.89 Neigh | 0.32642 | 0.32642 | 0.32642 | 0.0 | 2.81 Comm | 0.32691 | 0.32691 | 0.32691 | 0.0 | 2.81 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.02 Other | | 0.6353 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874880 -235.88764 -235.88764 8.2105669 112.60313 -114.9641 26.99267 -235.88764 0 1874900 -235.88773 -235.88773 -1.3773204 -0.13430865 -1.0096101 -2.9880425 -235.88773 0 1875000 -235.88774 -235.88774 0.55099359 1.5053783 -1.7012883 1.8488908 -235.88774 0 1875100 -235.88774 -235.88774 -0.2245928 -0.46169825 -0.25183492 0.039754781 -235.88774 0 1875200 -235.88774 -235.88774 -0.27984534 0.015038718 -0.28593523 -0.56863951 -235.88774 0 1875300 -235.88774 -235.88774 0.25881091 0.11373018 0.2624475 0.40025504 -235.88774 0 1875400 -235.88774 -235.88774 -0.081421264 -0.10679614 -0.14592831 0.0084606586 -235.88774 0 1875500 -235.88774 -235.88774 -0.10572946 -0.15531196 -0.11848708 -0.043389344 -235.88774 0 1875600 -235.88774 -235.88774 0.003103279 0.019721775 0.039659086 -0.050071024 -235.88774 0 1875700 -235.88774 -235.88774 0.023219161 -0.0046909638 0.045731052 0.028617394 -235.88774 0 1875800 -235.88774 -235.88774 -0.00060219932 0.0059401302 -0.0053753461 -0.0023713821 -235.88774 0 1875900 -235.88774 -235.88774 -0.00065644598 -0.0066101087 0.0023864218 0.0022543489 -235.88774 0 1876000 -235.88774 -235.88774 -4.0601924e-06 -0.002010329 -0.00087521146 0.0028733599 -235.88774 0 1876100 -235.88774 -235.88774 9.400929e-06 9.2670434e-06 8.1755256e-06 1.0760218e-05 -235.88774 0 1876200 -235.88774 -235.88774 2.7833913e-09 -4.2942942e-09 2.007076e-09 1.0637392e-08 -235.88774 0 1876300 -235.88774 -235.88774 -1.8449393e-08 -1.2545076e-08 -1.3391936e-08 -2.9411167e-08 -235.88774 0 1876340 -235.88774 -235.88774 -2.3297589e-09 -6.328038e-09 -1.9771015e-09 1.3158627e-09 -235.88774 0 Loop time of 28.8276 on 1 procs for 1460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.887637608 -235.887738473 -235.887738473 Force two-norm initial, final = 0.355994 1.51843e-11 Force max component initial, final = 0.250299 1.37749e-11 Final line search alpha, max atom move = 1 1.37749e-11 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.506 | 26.506 | 26.506 | 0.0 | 91.95 Neigh | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.55 Comm | 0.44308 | 0.44308 | 0.44308 | 0.0 | 1.54 Output | 0.01711 | 0.01711 | 0.01711 | 0.0 | 0.06 Modify | 0.053363 | 0.053363 | 0.053363 | 0.0 | 0.19 Other | | 1.651 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1876340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876340 -235.84906 -235.84906 39.126783 68.940302 -102.67067 151.11072 -235.84906 0 1876400 -235.84973 -235.84973 6.2830903 17.191207 1.5371953 0.12086799 -235.84973 0 1876500 -235.84975 -235.84975 -0.39914569 0.05604414 -0.55604866 -0.69743256 -235.84975 0 1876600 -235.84975 -235.84975 0.54400834 -0.25944569 0.74710272 1.144368 -235.84975 0 1876700 -235.84975 -235.84975 0.54219741 -0.05287526 1.745639 -0.066171473 -235.84975 0 1876800 -235.84975 -235.84975 -0.030141025 0.058957929 -0.080352772 -0.069028231 -235.84975 0 1876900 -235.84975 -235.84975 -0.0092844454 -0.034222314 -0.0046652775 0.011034255 -235.84975 0 1877000 -235.84975 -235.84975 -0.052591972 -0.091227576 -0.051460974 -0.015087365 -235.84975 0 1877100 -235.84975 -235.84975 2.6001572e-05 -0.00017599041 0.00027031159 -1.6316465e-05 -235.84975 0 1877119 -235.84975 -235.84975 -5.8145284e-05 -0.00062095142 -0.0019300236 0.0023765391 -235.84975 0 Loop time of 15.8846 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.849064235 -235.84975259 -235.84975259 Force two-norm initial, final = 0.433026 6.81943e-06 Force max component initial, final = 0.329003 5.17391e-06 Final line search alpha, max atom move = 1 5.17391e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.104 | 14.104 | 14.104 | 0.0 | 88.79 Neigh | 0.59114 | 0.59114 | 0.59114 | 0.0 | 3.72 Comm | 0.384 | 0.384 | 0.384 | 0.0 | 2.42 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.02 Other | | 0.8022 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1877119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877119 -235.78021 -235.78021 69.996093 20.377775 -85.281241 274.89174 -235.78021 0 1877200 -235.78226 -235.78226 2.2321998 -0.13600765 13.052113 -6.2195065 -235.78226 0 1877300 -235.78228 -235.78228 -2.037187 -0.78978003 -5.6219488 0.3001679 -235.78228 0 1877400 -235.78228 -235.78228 -0.57935493 -1.2397823 -0.7840132 0.2857307 -235.78228 0 1877500 -235.78228 -235.78228 -0.078145659 -0.13277092 -0.41552155 0.31385549 -235.78228 0 1877600 -235.78228 -235.78228 -0.00635695 0.09973344 -0.17812206 0.059317773 -235.78228 0 1877700 -235.78228 -235.78228 0.01164906 -0.0028567707 0.032600323 0.005203627 -235.78228 0 1877800 -235.78228 -235.78228 -0.017539768 -0.024417322 -0.013616768 -0.014585213 -235.78228 0 1877900 -235.78228 -235.78228 0.0048181006 0.0064319608 0.0066857872 0.0013365538 -235.78228 0 1878000 -235.78228 -235.78228 3.3058768e-06 -1.0765896e-06 8.0037032e-06 2.9905169e-06 -235.78228 0 1878072 -235.78228 -235.78228 6.121277e-09 -7.6472504e-08 1.1362303e-07 -1.8786699e-08 -235.78228 0 Loop time of 19.3108 on 1 procs for 953 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.780210322 -235.782284402 -235.782284402 Force two-norm initial, final = 0.645084 4.61053e-10 Force max component initial, final = 0.59856 2.47477e-10 Final line search alpha, max atom move = 1 2.47477e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.367 | 17.367 | 17.367 | 0.0 | 89.93 Neigh | 0.49891 | 0.49891 | 0.49891 | 0.0 | 2.58 Comm | 0.38003 | 0.38003 | 0.38003 | 0.0 | 1.97 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.019196 | 0.019196 | 0.019196 | 0.0 | 0.10 Other | | 1.045 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1878072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878072 -235.68667 -235.68667 95.782316 -28.582763 -66.455404 382.38512 -235.68667 0 1878100 -235.69022 -235.69022 2.6711986 0.27940147 6.3673622 1.3668322 -235.69022 0 1878200 -235.69052 -235.69052 -0.22307064 0.014469785 -0.30187038 -0.38181132 -235.69052 0 1878300 -235.69053 -235.69053 -0.18493851 -0.11303595 -1.2030073 0.76122769 -235.69053 0 1878400 -235.69053 -235.69053 0.40405646 0.6036271 1.0574336 -0.44889136 -235.69053 0 1878500 -235.69053 -235.69053 0.068176067 -0.03588088 -0.088789153 0.32919824 -235.69053 0 1878600 -235.69053 -235.69053 0.23906768 0.30598105 0.15369099 0.25753099 -235.69053 0 1878700 -235.69053 -235.69053 0.021276112 0.01791944 0.011043348 0.034865549 -235.69053 0 1878787 -235.69053 -235.69053 -0.00050344423 0.0078369699 -0.0096641221 0.0003168195 -235.69053 0 Loop time of 14.7344 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.686672065 -235.690527935 -235.690527935 Force two-norm initial, final = 0.871181 4.68145e-05 Force max component initial, final = 0.832765 2.10528e-05 Final line search alpha, max atom move = 1 2.10528e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 87.32 Neigh | 0.63498 | 0.63498 | 0.63498 | 0.0 | 4.31 Comm | 0.3956 | 0.3956 | 0.3956 | 0.0 | 2.68 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.034792 | 0.034792 | 0.034792 | 0.0 | 0.24 Other | | 0.802 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1878787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878787 -235.57663 -235.57663 114.5824 -70.205802 -48.548025 462.50101 -235.57663 0 1878800 -235.58092 -235.58092 25.066845 121.80533 -59.452047 12.847254 -235.58092 0 1878900 -235.58205 -235.58205 0.8510221 2.4327145 1.3632033 -1.2428515 -235.58205 0 1879000 -235.58207 -235.58207 0.2764413 3.1782476 -0.42056045 -1.9283633 -235.58207 0 1879100 -235.58208 -235.58208 -0.25179188 0.14779204 -0.57313405 -0.33003364 -235.58208 0 1879200 -235.58208 -235.58208 -0.02151625 -0.38456883 -0.10239858 0.42241866 -235.58208 0 1879300 -235.58208 -235.58208 0.11684003 0.2557754 0.1054275 -0.010682801 -235.58208 0 1879400 -235.58208 -235.58208 0.0022720386 -0.011290934 -4.752615e-05 0.018154576 -235.58208 0 1879500 -235.58208 -235.58208 -3.2643421e-06 9.3816644e-06 -0.00015040187 0.00013122718 -235.58208 0 1879589 -235.58208 -235.58208 -9.0425722e-09 -2.1241681e-08 -1.2582115e-08 6.6960791e-09 -235.58208 0 Loop time of 16.716 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 = -235.576625059 -235.582075541 -235.582075541 Force two-norm initial, final = 1.05257 7.91015e-11 Force max component initial, final = 1.00749 4.62939e-11 Final line search alpha, max atom move = 1 4.62939e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.514 | 14.514 | 14.514 | 0.0 | 86.83 Neigh | 0.92661 | 0.92661 | 0.92661 | 0.0 | 5.54 Comm | 0.39091 | 0.39091 | 0.39091 | 0.0 | 2.34 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 0.02 Other | | 0.8816 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 132 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 : 1879589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879589 -235.45877 -235.45877 125.04071 -101.60888 -33.047955 509.77896 -235.45877 0 1879600 -235.4638 -235.4638 17.031916 0.33642447 44.106724 6.6525998 -235.4638 0 1879700 -235.46507 -235.46507 -0.815528 5.3676761 -5.4029867 -2.4112734 -235.46507 0 1879800 -235.46515 -235.46515 -4.3298607 -2.013809 -7.2742286 -3.7015445 -235.46515 0 1879900 -235.46518 -235.46518 -0.41262834 -0.4996251 -0.42731795 -0.31094197 -235.46518 0 1880000 -235.46518 -235.46518 0.086432448 0.048431224 0.17767277 0.033193348 -235.46518 0 1880100 -235.46518 -235.46518 0.011623848 -0.0033895298 0.022799358 0.015461714 -235.46518 0 1880200 -235.46518 -235.46518 0.014316523 0.01544456 -0.016230179 0.043735187 -235.46518 0 1880226 -235.46518 -235.46518 -0.0010155906 0.0016019635 -0.0012133843 -0.003435351 -235.46518 0 Loop time of 13.9821 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.458766809 -235.465178232 -235.465178232 Force two-norm initial, final = 1.16505 1.43048e-05 Force max component initial, final = 1.11081 7.48435e-06 Final line search alpha, max atom move = 1 7.48435e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 82.97 Neigh | 1.3458 | 1.3458 | 1.3458 | 0.0 | 9.63 Comm | 0.34892 | 0.34892 | 0.34892 | 0.0 | 2.50 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.018293 | 0.018293 | 0.018293 | 0.0 | 0.13 Other | | 0.6674 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 198 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880226 -235.34075 -235.34075 128.29049 -119.73684 -20.232757 524.84105 -235.34075 0 1880300 -235.34724 -235.34724 -1.6698045 -1.016654 0.1080943 -4.1008539 -235.34724 0 1880400 -235.34735 -235.34735 -0.96470168 -1.2363347 -4.3090025 2.6512321 -235.34735 0 1880500 -235.34735 -235.34735 0.039871137 -0.35475046 0.40764178 0.066722096 -235.34735 0 1880600 -235.34735 -235.34735 0.18670893 0.77960537 -0.57696787 0.35748928 -235.34735 0 1880700 -235.34735 -235.34735 0.020672904 0.040499311 -0.008411076 0.029930479 -235.34735 0 1880800 -235.34735 -235.34735 0.0025881808 0.0041010749 0.0038154309 -0.00015196342 -235.34735 0 1880900 -235.34735 -235.34735 0.0018529542 0.0053302414 0.00051567381 -0.00028705251 -235.34735 0 1881000 -235.34735 -235.34735 -1.0823338e-06 5.2766881e-07 -5.7301668e-06 1.9554966e-06 -235.34735 0 1881088 -235.34735 -235.34735 3.2485134e-09 1.4600862e-09 1.2354002e-09 7.0500538e-09 -235.34735 0 Loop time of 17.6243 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.340746241 -235.347349805 -235.347349805 Force two-norm initial, final = 1.20433 1.95421e-11 Force max component initial, final = 1.14401 1.53649e-11 Final line search alpha, max atom move = 1 1.53649e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.796 | 15.796 | 15.796 | 0.0 | 89.63 Neigh | 0.56211 | 0.56211 | 0.56211 | 0.0 | 3.19 Comm | 0.29444 | 0.29444 | 0.29444 | 0.0 | 1.67 Output | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.09 Modify | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 0.02 Other | | 0.9524 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1881088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881088 -235.22854 -235.22854 123.73626 -127.77943 -11.228218 510.21644 -235.22854 0 1881100 -235.23336 -235.23336 -8.477291 -0.53125761 -30.275745 5.3751299 -235.23336 0 1881200 -235.23462 -235.23462 4.5672648 2.5511836 4.9806908 6.1699199 -235.23462 0 1881300 -235.23464 -235.23464 -0.39565347 -0.096220186 -0.70618726 -0.38455295 -235.23464 0 1881400 -235.23465 -235.23465 1.1915491 0.61711403 0.56222453 2.3953089 -235.23465 0 1881500 -235.23465 -235.23465 -0.39706486 -0.30075301 -0.49079036 -0.3996512 -235.23465 0 1881600 -235.23465 -235.23465 -0.1135332 -0.15774942 -0.086945058 -0.095905113 -235.23465 0 1881700 -235.23465 -235.23465 0.040517162 0.076017014 0.024305295 0.021229177 -235.23465 0 1881724 -235.23465 -235.23465 -0.026490783 -0.048064863 -0.027287177 -0.0041203091 -235.23465 0 Loop time of 13.2636 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.228537539 -235.234645351 -235.234645351 Force two-norm initial, final = 1.17566 0.000149022 Force max component initial, final = 1.11253 0.000104865 Final line search alpha, max atom move = 1 0.000104865 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 87.23 Neigh | 0.75584 | 0.75584 | 0.75584 | 0.0 | 5.70 Comm | 0.3791 | 0.3791 | 0.3791 | 0.0 | 2.86 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.14 Other | | 0.5406 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 105 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881724 -235.12644 -235.12644 114.27202 -125.1358 -4.863013 472.81488 -235.12644 0 1881800 -235.13151 -235.13151 1.6027739 8.2134827 -2.8136664 -0.59149462 -235.13151 0 1881900 -235.1316 -235.1316 0.55114346 0.88623842 0.72208961 0.045102343 -235.1316 0 1882000 -235.1316 -235.1316 0.25458326 0.57192633 -0.05028926 0.24211272 -235.1316 0 1882100 -235.1316 -235.1316 0.013156439 0.20631051 -0.27713844 0.11029724 -235.1316 0 1882200 -235.1316 -235.1316 -0.011698196 -0.017548275 -0.0024384558 -0.015107857 -235.1316 0 1882300 -235.1316 -235.1316 -0.0035782248 0.0011593135 -0.0085238875 -0.0033701003 -235.1316 0 1882400 -235.1316 -235.1316 -0.0015268961 -0.0023727907 -0.00096363384 -0.0012442638 -235.1316 0 1882470 -235.1316 -235.1316 0.00066583075 0.0016583075 0.0016641184 -0.0013249336 -235.1316 0 Loop time of 15.3216 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.126438457 -235.131599182 -235.131599182 Force two-norm initial, final = 1.09271 5.89697e-06 Force max component initial, final = 1.03135 3.63089e-06 Final line search alpha, max atom move = 1 3.63089e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 87.96 Neigh | 0.67614 | 0.67614 | 0.67614 | 0.0 | 4.41 Comm | 0.28561 | 0.28561 | 0.28561 | 0.0 | 1.86 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.02 Other | | 0.8807 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1882470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882470 -235.03737 -235.03737 101.16463 -114.92435 -0.64455418 419.06278 -235.03737 0 1882500 -235.04104 -235.04104 0.82726273 5.32405 10.702014 -13.544276 -235.04104 0 1882600 -235.04136 -235.04136 -1.5327865 -4.0593739 3.1951403 -3.7341259 -235.04136 0 1882700 -235.04137 -235.04137 -0.27152584 -0.04602492 1.121178 -1.8897306 -235.04137 0 1882800 -235.04137 -235.04137 0.40775694 -2.0607546 2.1149819 1.1690435 -235.04137 0 1882900 -235.04137 -235.04137 -0.0035235568 -0.12873304 0.03762986 0.08053251 -235.04137 0 1883000 -235.04137 -235.04137 -0.0074012953 0.045708355 0.073791086 -0.14170333 -235.04137 0 1883100 -235.04137 -235.04137 0.0090578257 -0.0072809057 -0.019848986 0.054303369 -235.04137 0 1883200 -235.04137 -235.04137 -0.0045329858 -0.034575641 0.021941276 -0.00096459232 -235.04137 0 1883300 -235.04137 -235.04137 -6.2997513e-06 -1.338026e-05 5.1791634e-05 -5.7310627e-05 -235.04137 0 1883313 -235.04137 -235.04137 2.1299733e-05 8.1711146e-05 -5.8584241e-05 4.0772293e-05 -235.04137 0 Loop time of 17.2597 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.037365776 -235.04137319 -235.04137319 Force two-norm initial, final = 0.970506 2.46695e-07 Force max component initial, final = 0.914413 1.78379e-07 Final line search alpha, max atom move = 1 1.78379e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.093 | 15.093 | 15.093 | 0.0 | 87.45 Neigh | 0.86683 | 0.86683 | 0.86683 | 0.0 | 5.02 Comm | 0.3227 | 0.3227 | 0.3227 | 0.0 | 1.87 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.11 Other | | 0.9579 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 1883313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883313 -234.96317 -234.96317 84.715463 -99.75586 1.2085976 352.69365 -234.96317 0 1883400 -234.96591 -234.96591 4.7548611 5.9695217 9.3850354 -1.0899737 -234.96591 0 1883500 -234.96599 -234.96599 0.099209816 -1.4433027 0.86795546 0.87297668 -234.96599 0 1883600 -234.96599 -234.96599 -0.16691295 -0.75969413 0.44771882 -0.18876354 -234.96599 0 1883700 -234.96599 -234.96599 0.20134185 0.043261279 0.58315868 -0.02239442 -234.96599 0 1883800 -234.96599 -234.96599 -0.056228392 -0.047858473 -0.32328034 0.20245364 -234.96599 0 1883900 -234.96599 -234.96599 -0.054171363 -0.0068538517 -0.092175755 -0.063484482 -234.96599 0 1884000 -234.96599 -234.96599 -0.082579222 0.0018743914 -0.11250072 -0.13711134 -234.96599 0 1884100 -234.96599 -234.96599 -0.0018982535 -0.0033943031 -0.0044484164 0.0021479591 -234.96599 0 1884200 -234.96599 -234.96599 -0.00099201762 -0.0045716394 0.00017415477 0.0014214317 -234.96599 0 1884300 -234.96599 -234.96599 -1.0246599e-05 2.2392678e-06 -3.9330593e-05 6.3515278e-06 -234.96599 0 1884400 -234.96599 -234.96599 -3.1947449e-09 8.6782883e-06 8.0071961e-06 -1.6695069e-05 -234.96599 0 1884500 -234.96599 -234.96599 -4.0771817e-08 1.0386863e-08 -1.175528e-09 -1.3152679e-07 -234.96599 0 1884538 -234.96599 -234.96599 7.2571818e-10 1.5299455e-09 8.5013586e-10 -2.029268e-10 -234.96599 0 Loop time of 24.8862 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.96317389 -234.965994095 -234.965994095 Force two-norm initial, final = 0.818468 8.71646e-12 Force max component initial, final = 0.769832 3.34073e-12 Final line search alpha, max atom move = 1 3.34073e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.008 | 22.008 | 22.008 | 0.0 | 88.43 Neigh | 0.98059 | 0.98059 | 0.98059 | 0.0 | 3.94 Comm | 0.50192 | 0.50192 | 0.50192 | 0.0 | 2.02 Output | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.00 Modify | 0.0038302 | 0.0038302 | 0.0038302 | 0.0 | 0.02 Other | | 1.391 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 136 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 : 1884538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884538 -234.905 -234.905 66.455904 -80.470088 1.9454415 277.89236 -234.905 0 1884600 -234.9067 -234.9067 2.1584641 3.553447 0.0687559 2.8531896 -234.9067 0 1884700 -234.90675 -234.90675 -0.41623802 -0.10519881 -0.4317922 -0.71172306 -234.90675 0 1884800 -234.90675 -234.90675 0.39947577 0.38578124 0.44778875 0.36485732 -234.90675 0 1884900 -234.90675 -234.90675 -0.82278523 -1.4701363 0.16190864 -1.1601281 -234.90675 0 1885000 -234.90675 -234.90675 -0.014697812 0.034033571 -0.10052606 0.022399057 -234.90675 0 1885100 -234.90675 -234.90675 0.044040925 0.12556536 0.016762895 -0.010205481 -234.90675 0 1885200 -234.90675 -234.90675 -0.012385541 -0.0030425078 -0.047877558 0.013763444 -234.90675 0 1885300 -234.90675 -234.90675 -0.034655315 -0.030994251 -0.048229885 -0.024741809 -234.90675 0 1885358 -234.90675 -234.90675 2.9367299e-06 -1.3319401e-06 -2.5508423e-07 1.0397214e-05 -234.90675 0 Loop time of 16.6357 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 = -234.90499996 -234.906751245 -234.906751245 Force two-norm initial, final = 0.646033 1.81903e-07 Force max component initial, final = 0.606724 3.77635e-08 Final line search alpha, max atom move = 1 3.77635e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 88.74 Neigh | 0.6196 | 0.6196 | 0.6196 | 0.0 | 3.72 Comm | 0.40403 | 0.40403 | 0.40403 | 0.0 | 2.43 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.11 Other | | 0.8308 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1885358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885358 -234.86349 -234.86349 47.553438 -58.759317 1.9403805 199.47925 -234.86349 0 1885400 -234.86435 -234.86435 -5.7369737 -9.5151415 -0.23516864 -7.460611 -234.86435 0 1885500 -234.86439 -234.86439 0.18962546 0.17620584 0.96215545 -0.56948492 -234.86439 0 1885600 -234.86439 -234.86439 -0.16925455 -0.4844952 -0.62763053 0.60436209 -234.86439 0 1885700 -234.86439 -234.86439 -0.27282234 -0.41048119 -0.24141348 -0.16657235 -234.86439 0 1885800 -234.86439 -234.86439 -0.00059472598 -0.00013898261 -0.0020228574 0.00037766209 -234.86439 0 1885831 -234.86439 -234.86439 0.00086351539 0.0071690628 -0.013248518 0.0086700014 -234.86439 0 Loop time of 9.57982 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.863488703 -234.864393449 -234.864393449 Force two-norm initial, final = 0.464341 3.82671e-05 Force max component initial, final = 0.435617 2.89351e-05 Final line search alpha, max atom move = 1 2.89351e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4454 | 8.4454 | 8.4454 | 0.0 | 88.16 Neigh | 0.41086 | 0.41086 | 0.41086 | 0.0 | 4.29 Comm | 0.2382 | 0.2382 | 0.2382 | 0.0 | 2.49 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.01771 | 0.01771 | 0.01771 | 0.0 | 0.18 Other | | 0.4674 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885831 -234.83901 -234.83901 27.76746 -35.09259 1.5607356 116.83423 -234.83901 0 1885900 -234.83932 -234.83932 -1.2114294 -0.93849996 -0.81946313 -1.876325 -234.83932 0 1886000 -234.83933 -234.83933 1.1809535 2.4133755 1.3872668 -0.25778192 -234.83933 0 1886100 -234.83933 -234.83933 -0.60175286 -0.60764247 -0.8084094 -0.38920672 -234.83933 0 1886200 -234.83933 -234.83933 0.081005629 0.43353307 -0.18172195 -0.00879423 -234.83933 0 1886300 -234.83933 -234.83933 0.079665908 0.12717124 0.034057443 0.077769042 -234.83933 0 1886400 -234.83933 -234.83933 0.0095737089 0.0052588934 0.017101851 0.0063603823 -234.83933 0 1886500 -234.83933 -234.83933 0.0038732131 0.0022555098 0.0064797693 0.0028843603 -234.83933 0 1886600 -234.83933 -234.83933 8.1867791e-05 -4.2500385e-05 0.0001914106 9.6693162e-05 -234.83933 0 1886700 -234.83933 -234.83933 6.5171684e-09 1.5444183e-08 1.2682731e-08 -8.5754089e-09 -234.83933 0 1886770 -234.83933 -234.83933 -5.2859289e-10 -1.2295193e-09 1.0558303e-11 -3.6681773e-10 -234.83933 0 Loop time of 18.5858 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.839011871 -234.839334892 -234.839334892 Force two-norm initial, final = 0.272615 5.3302e-12 Force max component initial, final = 0.255178 2.68575e-12 Final line search alpha, max atom move = 1 2.68575e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 89.92 Neigh | 0.38063 | 0.38063 | 0.38063 | 0.0 | 2.05 Comm | 0.39604 | 0.39604 | 0.39604 | 0.0 | 2.13 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0029514 | 0.0029514 | 0.0029514 | 0.0 | 0.02 Other | | 1.093 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1886770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886770 -234.83173 -234.83173 8.3945339 -10.639375 0.65155648 35.17142 -234.83173 0 1886800 -234.83177 -234.83177 -0.2761452 2.0656349 -1.3009091 -1.5931614 -234.83177 0 1886900 -234.83177 -234.83177 -0.1001539 0.06302692 -0.058950348 -0.30453827 -234.83177 0 1887000 -234.83177 -234.83177 0.15260482 0.35815914 0.24532315 -0.14566783 -234.83177 0 1887100 -234.83177 -234.83177 -0.028797847 -0.11311528 -0.068662011 0.095383749 -234.83177 0 1887200 -234.83177 -234.83177 -0.015512697 -0.052441788 -0.058839984 0.064743681 -234.83177 0 1887232 -234.83177 -234.83177 0.0041119085 -0.014825388 0.01477228 0.012388833 -234.83177 0 Loop time of 9.02457 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 = -234.831734158 -234.831774695 -234.831774695 Force two-norm initial, final = 0.0827953 6.09962e-05 Force max component initial, final = 0.0768252 3.23845e-05 Final line search alpha, max atom move = 1 3.23845e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2893 | 8.2893 | 8.2893 | 0.0 | 91.85 Neigh | 0.046071 | 0.046071 | 0.046071 | 0.0 | 0.51 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 1.50 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.02 Other | | 0.5526 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1887232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887232 -234.84173 -234.84173 -11.266169 13.394678 -0.5144355 -46.678749 -234.84173 0 1887300 -234.84179 -234.84179 -0.38489603 -1.2309513 -0.58174206 0.65800529 -234.84179 0 1887400 -234.84179 -234.84179 -0.30172355 0.36216742 0.24606305 -1.5134011 -234.84179 0 1887500 -234.84179 -234.84179 -0.61698311 -0.90712889 -0.36678308 -0.57703735 -234.84179 0 1887600 -234.84179 -234.84179 -0.074786705 -0.32866647 0.12554116 -0.021234806 -234.84179 0 1887700 -234.84179 -234.84179 0.0050575905 -0.034588226 0.024630731 0.025130267 -234.84179 0 1887800 -234.84179 -234.84179 0.0007777127 -0.0085882193 0.017785462 -0.0068641047 -234.84179 0 1887900 -234.84179 -234.84179 -0.0038188558 0.0064677287 0.0033337139 -0.02125801 -234.84179 0 1888000 -234.84179 -234.84179 0.00065294146 0.0005210668 0.0024051837 -0.0009674261 -234.84179 0 1888054 -234.84179 -234.84179 6.1712026e-07 5.4090706e-07 5.4280537e-07 7.6764835e-07 -234.84179 0 Loop time of 16.1585 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.841732222 -234.841793434 -234.841793434 Force two-norm initial, final = 0.108924 3.19523e-09 Force max component initial, final = 0.101964 1.67684e-09 Final line search alpha, max atom move = 1 1.67684e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 91.56 Neigh | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.93 Comm | 0.38165 | 0.38165 | 0.38165 | 0.0 | 2.36 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0026853 | 0.0026853 | 0.0026853 | 0.0 | 0.02 Other | | 0.8289 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888054 -234.86892 -234.86892 -29.655215 37.758269 -1.2976684 -125.42624 -234.86892 0 1888100 -234.86928 -234.86928 -1.6433037 -3.7584697 1.7992444 -2.9706858 -234.86928 0 1888200 -234.8693 -234.8693 -0.10891774 -0.050813386 -0.12244293 -0.15349691 -234.8693 0 1888300 -234.8693 -234.8693 -0.312182 -0.36440355 -0.44980227 -0.1223402 -234.8693 0 1888400 -234.8693 -234.8693 0.084837311 0.16331444 0.10212486 -0.01092736 -234.8693 0 1888500 -234.8693 -234.8693 0.0004807276 0.00090609727 0.00189983 -0.0013637445 -234.8693 0 1888600 -234.8693 -234.8693 8.9714505e-05 -0.00067075715 0.00086044241 7.9458253e-05 -234.8693 0 1888700 -234.8693 -234.8693 1.2815697e-05 -9.5613984e-05 6.2712753e-05 7.1348324e-05 -234.8693 0 1888800 -234.8693 -234.8693 -2.4183696e-06 2.6995875e-07 -5.0321601e-06 -2.4929074e-06 -234.8693 0 1888900 -234.8693 -234.8693 3.4574025e-09 -6.4151598e-10 1.9419199e-09 9.0718035e-09 -234.8693 0 1888944 -234.8693 -234.8693 2.4197329e-09 -1.0719867e-08 6.2300027e-09 1.1749064e-08 -234.8693 0 Loop time of 17.5394 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.868918307 -234.869298071 -234.869298071 Force two-norm initial, final = 0.292619 3.75923e-11 Force max component initial, final = 0.273967 2.56637e-11 Final line search alpha, max atom move = 1 2.56637e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.934 | 15.934 | 15.934 | 0.0 | 90.85 Neigh | 0.33037 | 0.33037 | 0.33037 | 0.0 | 1.88 Comm | 0.44143 | 0.44143 | 0.44143 | 0.0 | 2.52 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0027823 | 0.0027823 | 0.0027823 | 0.0 | 0.02 Other | | 0.8306 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888944 -234.91308 -234.91308 -48.581095 58.762952 -2.0443536 -202.46188 -234.91308 0 1889000 -234.91402 -234.91402 -1.786478 1.3649087 -2.8370148 -3.887328 -234.91402 0 1889100 -234.91406 -234.91406 0.24471355 -0.87393859 0.80723363 0.80084561 -234.91406 0 1889200 -234.91406 -234.91406 0.22760211 1.0701949 -0.54771892 0.16033039 -234.91406 0 1889300 -234.91406 -234.91406 0.062960785 0.092062642 -0.080835001 0.17765471 -234.91406 0 1889400 -234.91406 -234.91406 -0.045196002 -0.10016313 -0.042278847 0.0068539721 -234.91406 0 1889500 -234.91406 -234.91406 -0.00047245996 0.0006711921 0.00015811408 -0.0022466861 -234.91406 0 1889600 -234.91406 -234.91406 3.8175691e-05 -0.00035665652 0.0011292471 -0.00065806353 -234.91406 0 1889700 -234.91406 -234.91406 -7.7877568e-08 3.0463902e-08 -1.6965772e-08 -2.4713083e-07 -234.91406 0 1889800 -234.91406 -234.91406 5.7373267e-08 5.441764e-08 8.4681711e-08 3.3020451e-08 -234.91406 0 1889900 -234.91406 -234.91406 8.2917423e-10 6.7257397e-10 1.0238329e-09 7.9111577e-10 -234.91406 0 1889918 -234.91406 -234.91406 9.843909e-10 1.7998448e-09 2.6424571e-10 8.890822e-10 -234.91406 0 Loop time of 19.3165 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.913075865 -234.914057342 -234.914057342 Force two-norm initial, final = 0.470754 4.62836e-12 Force max component initial, final = 0.44219 3.93008e-12 Final line search alpha, max atom move = 1 3.93008e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.372 | 17.372 | 17.372 | 0.0 | 89.93 Neigh | 0.48271 | 0.48271 | 0.48271 | 0.0 | 2.50 Comm | 0.44206 | 0.44206 | 0.44206 | 0.0 | 2.29 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.0030181 | 0.0030181 | 0.0030181 | 0.0 | 0.02 Other | | 1.016 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1889918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889918 -234.97381 -234.97381 -66.153442 78.109735 -2.1323233 -274.43774 -234.97381 0 1890000 -234.97559 -234.97559 -4.330336 -2.0853435 -8.9948156 -1.9108489 -234.97559 0 1890100 -234.97563 -234.97563 0.14416334 -0.053855048 0.11501124 0.37133384 -234.97563 0 1890200 -234.97563 -234.97563 -0.17233985 -0.24356116 -0.52715035 0.25369194 -234.97563 0 1890300 -234.97563 -234.97563 0.093039961 -0.11834909 0.42148138 -0.024012405 -234.97563 0 1890400 -234.97563 -234.97563 0.081792845 0.10365361 0.16048043 -0.01875551 -234.97563 0 1890500 -234.97563 -234.97563 0.022920402 0.004929087 0.023086552 0.040745568 -234.97563 0 1890600 -234.97563 -234.97563 0.014463581 0.023730312 0.00047671515 0.019183717 -234.97563 0 1890700 -234.97563 -234.97563 0.00044171909 -0.0031844632 0.0026582301 0.0018513904 -234.97563 0 1890800 -234.97563 -234.97563 1.4481067e-06 3.0887605e-07 2.7479036e-06 1.2875405e-06 -234.97563 0 1890900 -234.97563 -234.97563 2.0865607e-07 2.5295651e-07 1.195223e-07 2.534894e-07 -234.97563 0 1891000 -234.97563 -234.97563 -3.3054899e-09 -3.7087912e-09 2.083068e-09 -8.2907466e-09 -234.97563 0 1891051 -234.97563 -234.97563 3.3529513e-09 5.963297e-09 -1.9114194e-09 6.0069763e-09 -234.97563 0 Loop time of 22.6575 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.973811628 -234.975631149 -234.975631149 Force two-norm initial, final = 0.637113 1.90091e-11 Force max component initial, final = 0.599292 1.3118e-11 Final line search alpha, max atom move = 1 1.3118e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.154 | 20.154 | 20.154 | 0.0 | 88.95 Neigh | 0.69427 | 0.69427 | 0.69427 | 0.0 | 3.06 Comm | 0.4005 | 0.4005 | 0.4005 | 0.0 | 1.77 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.0035214 | 0.0035214 | 0.0035214 | 0.0 | 0.02 Other | | 1.405 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891051 -235.05036 -235.05036 -81.91521 95.361445 -1.1156462 -339.99143 -235.05036 0 1891100 -235.0531 -235.0531 6.3308873 14.919739 11.753627 -7.6807035 -235.0531 0 1891200 -235.05318 -235.05318 0.91201899 0.50925277 -0.68757969 2.9143839 -235.05318 0 1891300 -235.0532 -235.0532 0.59789157 1.3818009 -0.35309277 0.76496661 -235.0532 0 1891400 -235.0532 -235.0532 0.064312744 -0.059795349 0.58136938 -0.3286358 -235.0532 0 1891500 -235.0532 -235.0532 0.044356641 0.0060452501 0.063199701 0.063824972 -235.0532 0 1891600 -235.0532 -235.0532 0.0060317222 0.012646417 0.068516838 -0.063068089 -235.0532 0 1891700 -235.0532 -235.0532 -0.00066873681 0.020483126 -0.015755192 -0.006734144 -235.0532 0 1891800 -235.0532 -235.0532 -2.1225311e-05 -9.9160296e-06 -1.3935302e-05 -3.98246e-05 -235.0532 0 1891900 -235.0532 -235.0532 1.4663181e-08 1.1741195e-08 1.7263034e-08 1.4985315e-08 -235.0532 0 1891937 -235.0532 -235.0532 -3.0896844e-09 -4.8951374e-09 -2.4408817e-09 -1.933034e-09 -235.0532 0 Loop time of 18.1041 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.050356047 -235.053196118 -235.053196118 Force two-norm initial, final = 0.788447 1.47822e-11 Force max component initial, final = 0.742278 1.0683e-11 Final line search alpha, max atom move = 1 1.0683e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.797 | 15.797 | 15.797 | 0.0 | 87.25 Neigh | 0.92653 | 0.92653 | 0.92653 | 0.0 | 5.12 Comm | 0.44617 | 0.44617 | 0.44617 | 0.0 | 2.46 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.0026793 | 0.0026793 | 0.0026793 | 0.0 | 0.01 Other | | 0.9317 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 137 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 : 1891937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891937 -235.14142 -235.14142 -95.617914 108.03815 0.81986649 -395.71176 -235.14142 0 1892000 -235.14528 -235.14528 -1.8879752 -0.14195389 -1.0741833 -4.4477883 -235.14528 0 1892100 -235.14536 -235.14536 -2.2714861 -3.9218963 -0.20522761 -2.6873345 -235.14536 0 1892200 -235.14536 -235.14536 -1.6004225 -0.28833413 -2.6302574 -1.8826759 -235.14536 0 1892300 -235.14536 -235.14536 0.13552281 0.11330889 0.35903886 -0.065779309 -235.14536 0 1892400 -235.14536 -235.14536 -0.11665111 -0.013642186 -0.27308895 -0.063222202 -235.14536 0 1892500 -235.14536 -235.14536 -0.04000382 -0.0012016206 -0.085732488 -0.033077352 -235.14536 0 1892600 -235.14536 -235.14536 -0.00050209632 0.0018492591 -0.0039813367 0.00062578863 -235.14536 0 1892700 -235.14536 -235.14536 0.0013549552 0.0014084453 0.00097166752 0.0016847529 -235.14536 0 1892800 -235.14536 -235.14536 -4.1531598e-06 -4.0954222e-06 -3.8353547e-06 -4.5287023e-06 -235.14536 0 1892900 -235.14536 -235.14536 1.9333415e-08 1.1265727e-08 2.8723619e-08 1.8010897e-08 -235.14536 0 Loop time of 19.3114 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.141420221 -235.145362701 -235.145362701 Force two-norm initial, final = 0.916101 8.0312e-11 Force max component initial, final = 0.863693 6.26779e-11 Final line search alpha, max atom move = 1 6.26779e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 89.65 Neigh | 0.50593 | 0.50593 | 0.50593 | 0.0 | 2.62 Comm | 0.43008 | 0.43008 | 0.43008 | 0.0 | 2.23 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0030661 | 0.0030661 | 0.0030661 | 0.0 | 0.02 Other | | 1.06 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1892900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892900 -235.24498 -235.24498 -106.30128 115.37264 5.1653403 -439.44181 -235.24498 0 1893000 -235.2499 -235.2499 11.368642 9.0480005 34.695852 -9.6379265 -235.2499 0 1893100 -235.24996 -235.24996 0.31081349 0.98605197 -0.69740072 0.64378921 -235.24996 0 1893200 -235.24996 -235.24996 0.33338461 0.75925307 1.1018021 -0.86090133 -235.24996 0 1893300 -235.24996 -235.24996 0.032956716 0.24094818 0.16530611 -0.30738415 -235.24996 0 1893400 -235.24996 -235.24996 -0.12028587 -0.11254887 -0.30281989 0.054511136 -235.24996 0 1893500 -235.24996 -235.24996 -0.058261681 -0.13355997 0.067107825 -0.1083329 -235.24996 0 1893600 -235.24996 -235.24996 0.018474908 0.0066012808 0.053788134 -0.0049646916 -235.24996 0 1893700 -235.24996 -235.24996 0.0021639115 -0.005824121 -0.00073855382 0.013054409 -235.24996 0 1893800 -235.24996 -235.24996 0.00012995681 0.00020849684 0.00018609661 -4.7230131e-06 -235.24996 0 1893900 -235.24996 -235.24996 7.451812e-06 4.4270388e-05 1.8071398e-05 -3.9986351e-05 -235.24996 0 1894000 -235.24996 -235.24996 -9.981167e-10 1.5745839e-07 -1.2393412e-07 -3.6518623e-08 -235.24996 0 1894100 -235.24996 -235.24996 -3.6900483e-09 -4.0144688e-09 -3.6475758e-09 -3.4081002e-09 -235.24996 0 1894192 -235.24996 -235.24996 4.7572892e-09 4.2543472e-09 6.4791959e-09 3.5383245e-09 -235.24996 0 Loop time of 26.1811 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.244977716 -235.249959931 -235.249959931 Force two-norm initial, final = 1.01502 1.88001e-11 Force max component initial, final = 0.958836 1.41335e-11 Final line search alpha, max atom move = 1 1.41335e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.135 | 23.135 | 23.135 | 0.0 | 88.36 Neigh | 0.98209 | 0.98209 | 0.98209 | 0.0 | 3.75 Comm | 0.5887 | 0.5887 | 0.5887 | 0.0 | 2.25 Output | 0.01695 | 0.01695 | 0.01695 | 0.0 | 0.06 Modify | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.09 Other | | 1.434 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1894192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894192 -235.35786 -235.35786 -114.57446 114.99055 11.195066 -469.90901 -235.35786 0 1894200 -235.36173 -235.36173 -14.340565 -24.002787 7.2305483 -26.249455 -235.36173 0 1894300 -235.36364 -235.36364 3.8853678 0.11345045 1.5995754 9.9430775 -235.36364 0 1894400 -235.36365 -235.36365 0.50101546 -1.2732615 -0.87654965 3.6528576 -235.36365 0 1894500 -235.36366 -235.36366 -0.65337285 -1.6439728 1.0529077 -1.3690534 -235.36366 0 1894600 -235.36366 -235.36366 0.01119619 0.10448576 -0.031563304 -0.039333887 -235.36366 0 1894700 -235.36366 -235.36366 -0.096489994 -0.049907555 -0.11711438 -0.12244805 -235.36366 0 1894800 -235.36366 -235.36366 0.014483916 -0.027716572 -0.015766005 0.086934325 -235.36366 0 1894900 -235.36366 -235.36366 0.0010423989 0.0090997543 0.010808594 -0.016781152 -235.36366 0 1895000 -235.36366 -235.36366 0.00035663773 0.0014019252 -0.00055239287 0.00022038086 -235.36366 0 1895100 -235.36366 -235.36366 1.1261057e-05 2.1054295e-05 3.5400494e-05 -2.2671619e-05 -235.36366 0 1895200 -235.36366 -235.36366 9.2835382e-08 -1.8920378e-06 1.6789833e-06 4.9156074e-07 -235.36366 0 1895300 -235.36366 -235.36366 8.771505e-12 1.4111896e-09 2.6524086e-09 -4.0372837e-09 -235.36366 0 1895305 -235.36366 -235.36366 -3.1321096e-09 -5.0321578e-09 -6.1036843e-09 1.7395133e-09 -235.36366 0 Loop time of 22.8279 on 1 procs for 1113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357856797 -235.363658857 -235.363658857 Force two-norm initial, final = 1.08118 2.31272e-11 Force max component initial, final = 1.02496 1.33095e-11 Final line search alpha, max atom move = 1 1.33095e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.994 | 19.994 | 19.994 | 0.0 | 87.59 Neigh | 1.0712 | 1.0712 | 1.0712 | 0.0 | 4.69 Comm | 0.5684 | 0.5684 | 0.5684 | 0.0 | 2.49 Output | 0.017005 | 0.017005 | 0.017005 | 0.0 | 0.07 Modify | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 0.02 Other | | 1.174 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 160 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 : 1895305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895305 -235.47555 -235.47555 -116.46666 107.29902 20.039111 -476.73812 -235.47555 0 1895400 -235.4816 -235.4816 -1.7784921 1.46936 -0.37990113 -6.4249352 -235.4816 0 1895500 -235.4817 -235.4817 0.51670447 1.857596 -2.9319254 2.6244428 -235.4817 0 1895600 -235.48171 -235.48171 -0.31814768 -0.23394825 -1.4743291 0.7538343 -235.48171 0 1895700 -235.48171 -235.48171 0.42517087 0.60950221 1.5896774 -0.92366705 -235.48171 0 1895800 -235.48171 -235.48171 0.00017463187 -0.01045517 0.0083814792 0.002597586 -235.48171 0 1895900 -235.48171 -235.48171 -0.00167282 -0.01273705 0.0066706695 0.0010479204 -235.48171 0 1896000 -235.48171 -235.48171 8.8257076e-08 2.3887099e-05 1.1711309e-05 -3.5333637e-05 -235.48171 0 1896100 -235.48171 -235.48171 4.4439766e-09 1.6849666e-08 -8.6554085e-09 5.1376723e-09 -235.48171 0 1896113 -235.48171 -235.48171 6.5153701e-09 1.3563017e-08 1.271653e-08 -6.7334361e-09 -235.48171 0 Loop time of 16.9521 on 1 procs for 808 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475549037 -235.481706271 -235.481706271 Force two-norm initial, final = 1.09333 4.56447e-11 Force max component initial, final = 1.03948 2.95559e-11 Final line search alpha, max atom move = 1 2.95559e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.459 | 14.459 | 14.459 | 0.0 | 85.29 Neigh | 1.169 | 1.169 | 1.169 | 0.0 | 6.90 Comm | 0.40751 | 0.40751 | 0.40751 | 0.0 | 2.40 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0026078 | 0.0026078 | 0.0026078 | 0.0 | 0.02 Other | | 0.9138 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 166 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 : 1896113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896113 -235.59194 -235.59194 -113.1857 89.224397 32.138598 -460.9201 -235.59194 0 1896200 -235.59778 -235.59778 0.14495713 4.1044326 -1.8572 -1.8123612 -235.59778 0 1896300 -235.59783 -235.59783 0.87642202 2.0567035 1.6872537 -1.1146911 -235.59783 0 1896400 -235.59783 -235.59783 0.60645531 1.1842734 0.6759558 -0.040863324 -235.59783 0 1896500 -235.59784 -235.59784 -0.098081562 -0.14370963 -0.32811659 0.17758154 -235.59784 0 1896600 -235.59784 -235.59784 -0.11755677 -0.25254102 -0.13581697 0.03568769 -235.59784 0 1896700 -235.59784 -235.59784 -0.064000404 -0.052860071 -0.041065252 -0.098075889 -235.59784 0 1896800 -235.59784 -235.59784 -0.056149396 -0.10868844 -0.041963514 -0.017796234 -235.59784 0 1896900 -235.59784 -235.59784 2.8290946e-05 -0.00074145448 0.0006033624 0.00022296492 -235.59784 0 1897000 -235.59784 -235.59784 -3.1923852e-06 -4.5804021e-06 -1.7807889e-06 -3.2159646e-06 -235.59784 0 1897037 -235.59784 -235.59784 -2.3896698e-09 -8.4197259e-08 4.8932519e-08 2.809573e-08 -235.59784 0 Loop time of 18.8967 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.591942786 -235.597835546 -235.597835546 Force two-norm initial, final = 1.05246 2.27185e-10 Force max component initial, final = 1.00463 1.83419e-10 Final line search alpha, max atom move = 1 1.83419e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.884 | 16.884 | 16.884 | 0.0 | 89.35 Neigh | 0.72371 | 0.72371 | 0.72371 | 0.0 | 3.83 Comm | 0.36617 | 0.36617 | 0.36617 | 0.0 | 1.94 Output | 0.016813 | 0.016813 | 0.016813 | 0.0 | 0.09 Modify | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 0.02 Other | | 0.903 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897037 -235.69943 -235.69943 -103.38795 59.765212 46.956753 -416.8858 -235.69943 0 1897100 -235.70415 -235.70415 -15.246844 -22.281303 -17.353965 -6.1052638 -235.70415 0 1897200 -235.70436 -235.70436 -0.60459853 -0.18048956 -0.21617042 -1.4171356 -235.70436 0 1897300 -235.70436 -235.70436 -0.16842378 -0.061198707 0.37672408 -0.8207967 -235.70436 0 1897400 -235.70436 -235.70436 -0.41874144 -0.4770876 -0.45418099 -0.32495572 -235.70436 0 1897500 -235.70436 -235.70436 -0.099004723 -0.044431795 0.0062903876 -0.25887276 -235.70436 0 1897600 -235.70436 -235.70436 -0.15553682 -0.11834582 -0.27943748 -0.068827156 -235.70436 0 1897700 -235.70436 -235.70436 0.0013499666 0.013059212 0.046637148 -0.05564646 -235.70436 0 1897800 -235.70436 -235.70436 -0.17592089 -0.1895466 -0.093965293 -0.24425079 -235.70436 0 1897900 -235.70436 -235.70436 -0.097891224 -0.12954389 -0.067570103 -0.09655968 -235.70436 0 1898000 -235.70436 -235.70436 -0.016577968 -0.01190119 -0.0084809118 -0.029351803 -235.70436 0 1898100 -235.70436 -235.70436 0.059400265 0.067116436 0.068894722 0.042189638 -235.70436 0 1898200 -235.70436 -235.70436 3.6542938e-05 -1.4381184e-05 -0.00032792954 0.00045193954 -235.70436 0 1898300 -235.70436 -235.70436 1.353382e-06 -1.0577987e-05 7.5941935e-06 7.0439395e-06 -235.70436 0 1898400 -235.70436 -235.70436 3.9713674e-07 1.4014997e-06 3.8095791e-06 -4.0196686e-06 -235.70436 0 1898500 -235.70436 -235.70436 4.794141e-08 4.8278742e-09 4.3763187e-08 9.5233168e-08 -235.70436 0 1898600 -235.70436 -235.70436 3.9438925e-09 5.9962895e-09 -5.121958e-10 6.347584e-09 -235.70436 0 1898635 -235.70436 -235.70436 -2.2326499e-10 -7.4081646e-10 -4.8475168e-10 5.5577318e-10 -235.70436 0 Loop time of 31.9106 on 1 procs for 1598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.699434995 -235.704363185 -235.704363185 Force two-norm initial, final = 0.948244 4.52129e-12 Force max component initial, final = 0.908354 1.61342e-12 Final line search alpha, max atom move = 1 1.61342e-12 Iterations, force evaluations = 1598 3196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.487 | 28.487 | 28.487 | 0.0 | 89.27 Neigh | 0.84697 | 0.84697 | 0.84697 | 0.0 | 2.65 Comm | 0.81771 | 0.81771 | 0.81771 | 0.0 | 2.56 Output | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.00 Modify | 0.0050249 | 0.0050249 | 0.0050249 | 0.0 | 0.02 Other | | 1.753 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 116 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 : 1898635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898635 -235.78963 -235.78963 -86.155818 20.829063 64.523014 -343.81953 -235.78963 0 1898700 -235.79287 -235.79287 -6.0931022 -9.8027973 0.55635965 -9.0328689 -235.79287 0 1898800 -235.79303 -235.79303 -0.92912188 -10.137325 2.5028299 4.8471293 -235.79303 0 1898900 -235.79304 -235.79304 -0.47219183 0.84018365 -1.2691341 -0.98762504 -235.79304 0 1899000 -235.79304 -235.79304 -0.15142651 0.89723474 -0.17642231 -1.175092 -235.79304 0 1899100 -235.79304 -235.79304 0.0010047664 0.011093674 0.00018617547 -0.0082655501 -235.79304 0 1899200 -235.79304 -235.79304 7.9329358e-07 6.0451119e-06 -4.0312747e-06 3.6604347e-07 -235.79304 0 1899300 -235.79304 -235.79304 9.3921125e-08 -9.6457496e-07 1.6237108e-06 -3.7737244e-07 -235.79304 0 1899400 -235.79304 -235.79304 4.5205737e-09 7.3810717e-08 -1.0114361e-07 4.0894615e-08 -235.79304 0 1899500 -235.79304 -235.79304 2.1602874e-09 -7.1846786e-09 1.4693522e-08 -1.0279812e-09 -235.79304 0 1899517 -235.79304 -235.79304 -3.036213e-10 -1.4227053e-09 1.5882957e-09 -1.0764543e-09 -235.79304 0 Loop time of 18.2184 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.789630864 -235.793040773 -235.793040773 Force two-norm initial, final = 0.784336 7.21308e-12 Force max component initial, final = 0.748931 3.45874e-12 Final line search alpha, max atom move = 1 3.45874e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 87.17 Neigh | 0.95913 | 0.95913 | 0.95913 | 0.0 | 5.26 Comm | 0.51695 | 0.51695 | 0.51695 | 0.0 | 2.84 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.11 Other | | 0.8408 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 140 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 : 1899517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899517 -235.85473 -235.85473 -62.246891 -25.659759 83.721074 -244.80199 -235.85473 0 1899600 -235.85647 -235.85647 -42.55179 -24.846772 -39.195598 -63.612998 -235.85647 0 1899700 -235.8565 -235.8565 0.3396761 0.31554095 0.32514082 0.37834653 -235.8565 0 1899800 -235.8565 -235.8565 -0.42488579 -0.31990033 -0.00051510455 -0.95424193 -235.8565 0 1899900 -235.8565 -235.8565 -0.14664816 0.15280954 -0.092272409 -0.5004816 -235.8565 0 1900000 -235.8565 -235.8565 -0.067908785 -0.011234965 -0.058398706 -0.13409268 -235.8565 0 1900100 -235.8565 -235.8565 -0.021776746 -0.077318964 -0.064003175 0.075991903 -235.8565 0 1900200 -235.8565 -235.8565 0.011676334 0.0068455142 -0.024608421 0.052791909 -235.8565 0 1900300 -235.8565 -235.8565 0.010684925 0.013275555 0.013792192 0.004987027 -235.8565 0 1900400 -235.8565 -235.8565 0.0022660548 0.0034193475 0.0018918924 0.0014869246 -235.8565 0 1900500 -235.8565 -235.8565 0.0025597457 0.0091955693 -0.0034292715 0.0019129394 -235.8565 0 1900600 -235.8565 -235.8565 0.00014172311 0.0018788861 -0.0013077 -0.0001460168 -235.8565 0 1900700 -235.8565 -235.8565 8.4820959e-06 1.6390073e-05 4.0441507e-05 -3.1385292e-05 -235.8565 0 1900800 -235.8565 -235.8565 1.9319929e-07 1.6518466e-07 2.0122461e-07 2.1318859e-07 -235.8565 0 1900818 -235.8565 -235.8565 4.115931e-09 -5.9311455e-08 -9.7709799e-08 1.6936905e-07 -235.8565 0 Loop time of 25.6711 on 1 procs for 1301 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.854731638 -235.85649639 -235.85649639 Force two-norm initial, final = 0.580946 4.4945e-10 Force max component initial, final = 0.53312 3.68889e-10 Final line search alpha, max atom move = 1 3.68889e-10 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.324 | 23.324 | 23.324 | 0.0 | 90.86 Neigh | 0.46009 | 0.46009 | 0.46009 | 0.0 | 1.79 Comm | 0.60159 | 0.60159 | 0.60159 | 0.0 | 2.34 Output | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.00 Modify | 0.020141 | 0.020141 | 0.020141 | 0.0 | 0.08 Other | | 1.265 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1900818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900818 -235.88952 -235.88952 -33.127273 -72.976697 102.38765 -128.79278 -235.88952 0 1900900 -235.89004 -235.89004 -2.172976 -1.0407616 -5.8799784 0.40181198 -235.89004 0 1901000 -235.89005 -235.89005 -0.27002583 -1.3278619 -0.19157552 0.70935997 -235.89005 0 1901100 -235.89005 -235.89005 -0.33264781 -0.73791881 -0.029187639 -0.23083699 -235.89005 0 1901200 -235.89005 -235.89005 0.02433744 -0.14306678 0.12824098 0.087838113 -235.89005 0 1901300 -235.89005 -235.89005 -0.033683908 -0.11153241 -0.052113546 0.062594231 -235.89005 0 1901400 -235.89005 -235.89005 0.018370797 0.064632245 -0.053278846 0.043758991 -235.89005 0 1901500 -235.89005 -235.89005 0.025377457 0.048393627 0.012615897 0.015122847 -235.89005 0 1901600 -235.89005 -235.89005 -0.0011203412 -0.0026955716 0.004137236 -0.004802688 -235.89005 0 1901700 -235.89005 -235.89005 -0.0028916228 -0.0090595557 0.0025179122 -0.0021332248 -235.89005 0 1901800 -235.89005 -235.89005 9.567253e-05 0.00070440623 -0.00055947956 0.00014209092 -235.89005 0 1901900 -235.89005 -235.89005 4.0944086e-07 1.5385623e-06 2.4197458e-06 -2.7299854e-06 -235.89005 0 1902000 -235.89005 -235.89005 2.4216464e-08 2.7776046e-08 1.7026549e-08 2.7846797e-08 -235.89005 0 1902071 -235.89005 -235.89005 1.416003e-09 2.4821777e-10 1.9875049e-09 2.0122864e-09 -235.89005 0 Loop time of 24.5977 on 1 procs for 1253 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.889516643 -235.890053743 -235.890053743 Force two-norm initial, final = 0.398228 7.95978e-12 Force max component initial, final = 0.280435 4.38185e-12 Final line search alpha, max atom move = 1 4.38185e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.313 | 22.313 | 22.313 | 0.0 | 90.71 Neigh | 0.45515 | 0.45515 | 0.45515 | 0.0 | 1.85 Comm | 0.44471 | 0.44471 | 0.44471 | 0.0 | 1.81 Output | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.00 Modify | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.01 Other | | 1.381 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1902071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902071 -235.89298 -235.89298 -3.6049173 -117.82171 116.56275 -9.5557865 -235.89298 0 1902100 -235.89307 -235.89307 1.0584173 0.97211239 2.1566276 0.046512017 -235.89307 0 1902200 -235.89307 -235.89307 0.26279843 -0.071933737 0.9105679 -0.050238882 -235.89307 0 1902300 -235.89307 -235.89307 0.52471428 0.33940528 0.54148737 0.6932502 -235.89307 0 1902400 -235.89307 -235.89307 0.082485189 0.13802958 0.22854728 -0.11912129 -235.89307 0 1902500 -235.89307 -235.89307 0.20402533 0.18337565 0.16367244 0.2650279 -235.89307 0 1902600 -235.89307 -235.89307 -0.070750667 -0.09788465 0.11471436 -0.22908171 -235.89307 0 1902700 -235.89307 -235.89307 0.023805961 0.08366951 0.032609785 -0.044861414 -235.89307 0 1902800 -235.89307 -235.89307 -0.027744079 -0.071324975 0.12612317 -0.13803044 -235.89307 0 1902900 -235.89307 -235.89307 -0.001757028 0.020253238 -0.021472404 -0.0040519175 -235.89307 0 1903000 -235.89307 -235.89307 -0.00060534071 -0.00015177478 -0.00092778532 -0.00073646203 -235.89307 0 1903100 -235.89307 -235.89307 -3.3767797e-06 -1.7115454e-05 1.0522451e-05 -3.5373353e-06 -235.89307 0 1903200 -235.89307 -235.89307 -2.8164365e-07 -3.1251779e-07 -3.0203044e-07 -2.3038272e-07 -235.89307 0 1903266 -235.89307 -235.89307 -1.4402677e-09 3.8935795e-10 -2.5158506e-09 -2.1943105e-09 -235.89307 0 Loop time of 23.278 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.89298389 -235.893069949 -235.893069949 Force two-norm initial, final = 0.361905 8.14823e-12 Force max component initial, final = 0.256525 5.47639e-12 Final line search alpha, max atom move = 1 5.47639e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.358 | 21.358 | 21.358 | 0.0 | 91.75 Neigh | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.77 Comm | 0.42483 | 0.42483 | 0.42483 | 0.0 | 1.83 Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.00 Modify | 0.035943 | 0.035943 | 0.035943 | 0.0 | 0.15 Other | | 1.28 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1903266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903266 -235.86869 -235.86869 23.812445 -152.39863 126.30223 97.533736 -235.86869 0 1903300 -235.86903 -235.86903 -3.8050535 -15.374906 17.074696 -13.114951 -235.86903 0 1903400 -235.86905 -235.86905 0.076601946 0.14532456 0.87810802 -0.79362675 -235.86905 0 1903500 -235.86905 -235.86905 -0.35092879 -0.77660563 -0.15135412 -0.12482663 -235.86905 0 1903600 -235.86905 -235.86905 0.059175069 0.29564306 -0.27858475 0.16046689 -235.86905 0 1903700 -235.86906 -235.86906 -0.11618208 0.15278062 -0.024114237 -0.47721261 -235.86906 0 1903800 -235.86906 -235.86906 0.02393752 0.074367582 -0.0030226637 0.00046764263 -235.86906 0 1903834 -235.86906 -235.86906 0.0011140773 0.0014115549 0.0099593953 -0.0080287184 -235.86906 0 Loop time of 11.2702 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.86868936 -235.869055146 -235.869055146 Force two-norm initial, final = 0.483425 5.09991e-05 Force max component initial, final = 0.331803 2.168e-05 Final line search alpha, max atom move = 1 2.168e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.065 | 10.065 | 10.065 | 0.0 | 89.31 Neigh | 0.23905 | 0.23905 | 0.23905 | 0.0 | 2.12 Comm | 0.28018 | 0.28018 | 0.28018 | 0.0 | 2.49 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.017915 | 0.017915 | 0.017915 | 0.0 | 0.16 Other | | 0.6677 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903834 -235.8236 -235.8236 44.552284 -173.93867 128.22087 179.37465 -235.8236 0 1903900 -235.82456 -235.82456 -3.4172355 4.9101908 -4.7238917 -10.438006 -235.82456 0 1904000 -235.82459 -235.82459 -0.87972982 0.94626819 -0.71295617 -2.8725015 -235.82459 0 1904100 -235.82459 -235.82459 1.8021885 1.4341148 0.59020176 3.382249 -235.82459 0 1904200 -235.82459 -235.82459 -0.28935357 0.27202634 -1.0639848 -0.076102229 -235.82459 0 1904300 -235.82459 -235.82459 -0.14146098 -0.24741958 -0.083607692 -0.093355664 -235.82459 0 1904400 -235.82459 -235.82459 0.014748078 0.078087689 0.011087676 -0.04493113 -235.82459 0 1904500 -235.82459 -235.82459 0.0086694348 0.01172117 0.0082064334 0.006080701 -235.82459 0 1904600 -235.82459 -235.82459 -0.0023141851 0.0026880541 -0.0070204418 -0.0026101676 -235.82459 0 1904700 -235.82459 -235.82459 -0.00018463004 -0.00051239973 -0.00019907275 0.00015758238 -235.82459 0 1904800 -235.82459 -235.82459 5.3993233e-05 8.2409721e-05 -8.3369952e-05 0.00016293993 -235.82459 0 1904900 -235.82459 -235.82459 3.0301946e-06 4.0519235e-06 3.9705181e-06 1.068142e-06 -235.82459 0 1904989 -235.82459 -235.82459 -6.0094818e-09 -1.7832613e-09 -4.645099e-09 -1.1600085e-08 -235.82459 0 Loop time of 23.1531 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.823599734 -235.824592626 -235.824592626 Force two-norm initial, final = 0.618996 3.1486e-11 Force max component initial, final = 0.390559 2.5255e-11 Final line search alpha, max atom move = 1 2.5255e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.86 | 20.86 | 20.86 | 0.0 | 90.09 Neigh | 0.64898 | 0.64898 | 0.64898 | 0.0 | 2.80 Comm | 0.4996 | 0.4996 | 0.4996 | 0.0 | 2.16 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.02 Other | | 1.141 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1904989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904989 -235.87419 -235.87419 -50.351926 -1.361563 46.505504 -196.19972 -235.87419 0 1905000 -235.87508 -235.87508 2.220929 2.1413621 19.09336 -14.571935 -235.87508 0 1905100 -235.87529 -235.87529 4.4093789 11.621118 2.2118806 -0.6048617 -235.87529 0 1905200 -235.8753 -235.8753 -0.21349336 -0.50682046 0.28444783 -0.41810746 -235.8753 0 1905300 -235.8753 -235.8753 0.043234321 0.047766812 0.12614129 -0.044205134 -235.8753 0 1905400 -235.8753 -235.8753 -0.00183927 0.0012132632 0.025823953 -0.032555027 -235.8753 0 1905500 -235.8753 -235.8753 -0.0082852535 -0.014067598 -0.012769684 0.0019815211 -235.8753 0 1905600 -235.8753 -235.8753 0.0051217747 -0.0090927358 0.0060060628 0.018451997 -235.8753 0 1905700 -235.8753 -235.8753 6.3466151e-05 8.7173311e-05 1.7906383e-05 8.5318759e-05 -235.8753 0 1905800 -235.8753 -235.8753 4.1615471e-08 2.2747894e-07 2.1048773e-07 -3.1312025e-07 -235.8753 0 1905900 -235.8753 -235.8753 -1.1048985e-09 -1.4831483e-09 -7.0497782e-10 -1.1265694e-09 -235.8753 0 1905941 -235.8753 -235.8753 -1.2364772e-09 -5.3849407e-11 1.6551197e-09 -5.3107019e-09 -235.8753 0 Loop time of 19.1392 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.874193102 -235.875303543 -235.875303543 Force two-norm initial, final = 0.451106 1.22245e-11 Force max component initial, final = 0.42724 1.15656e-11 Final line search alpha, max atom move = 1 1.15656e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.109 | 17.109 | 17.109 | 0.0 | 89.39 Neigh | 0.54365 | 0.54365 | 0.54365 | 0.0 | 2.84 Comm | 0.50304 | 0.50304 | 0.50304 | 0.0 | 2.63 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.00 Modify | 0.0029526 | 0.0029526 | 0.0029526 | 0.0 | 0.02 Other | | 0.9797 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1905941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905941 -235.82386 -235.82386 51.421355 -187.35758 138.77756 202.84409 -235.82386 0 1906000 -235.82503 -235.82503 4.1649619 8.5177659 -2.0358961 6.0130158 -235.82503 0 1906100 -235.82509 -235.82509 -0.62889352 -3.2256798 0.55889673 0.78010256 -235.82509 0 1906200 -235.82509 -235.82509 -1.0742173 1.651063 -1.7476671 -3.1260479 -235.82509 0 1906300 -235.8251 -235.8251 0.92727024 1.1274137 0.72185586 0.9325412 -235.8251 0 1906400 -235.8251 -235.8251 -0.074269513 0.11439212 -0.011050497 -0.32615016 -235.8251 0 1906500 -235.8251 -235.8251 0.072487619 0.062906919 0.064328705 0.090227233 -235.8251 0 1906600 -235.8251 -235.8251 -0.043900736 -0.036288252 -0.011548092 -0.083865862 -235.8251 0 1906700 -235.8251 -235.8251 4.2799887e-05 -0.0042518834 -0.0053213048 0.0097015879 -235.8251 0 1906800 -235.8251 -235.8251 -1.7174714e-05 -1.4564544e-05 -1.8112961e-05 -1.8846638e-05 -235.8251 0 1906900 -235.8251 -235.8251 -7.9216536e-09 1.0388961e-07 -2.4554817e-08 -1.0309975e-07 -235.8251 0 1906958 -235.8251 -235.8251 -1.0089589e-08 -5.265107e-09 -1.4889517e-08 -1.0114145e-08 -235.8251 0 Loop time of 20.2514 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.823859451 -235.82509564 -235.82509564 Force two-norm initial, final = 0.681459 4.10506e-11 Force max component initial, final = 0.441652 3.24156e-11 Final line search alpha, max atom move = 1 3.24156e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.046 | 18.046 | 18.046 | 0.0 | 89.11 Neigh | 0.71379 | 0.71379 | 0.71379 | 0.0 | 3.52 Comm | 0.37829 | 0.37829 | 0.37829 | 0.0 | 1.87 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.06775 | 0.06775 | 0.06775 | 0.0 | 0.33 Other | | 1.045 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1906958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906958 -235.7668 -235.7668 58.101734 -182.25297 126.92286 229.63531 -235.7668 0 1907000 -235.76823 -235.76823 -1.3990867 -4.8130224 2.8448294 -2.2290671 -235.76823 0 1907100 -235.76831 -235.76831 0.16824324 -1.131955 -0.021401253 1.658086 -235.76831 0 1907200 -235.76831 -235.76831 -0.27002912 -0.64309102 0.15397061 -0.32096694 -235.76831 0 1907300 -235.76831 -235.76831 -0.060447498 -0.077891178 0.019231285 -0.1226826 -235.76831 0 1907400 -235.76831 -235.76831 0.00043726621 0.014071504 -0.0083917784 -0.0043679267 -235.76831 0 1907500 -235.76831 -235.76831 0.0078193085 -0.00018822742 0.012298275 0.011347878 -235.76831 0 1907600 -235.76831 -235.76831 -3.5954338e-06 -7.1673652e-05 6.829964e-05 -7.4122891e-06 -235.76831 0 1907614 -235.76831 -235.76831 -0.0017155065 -0.001726767 -0.0018931305 -0.0015266221 -235.76831 0 Loop time of 13.1127 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.766796321 -235.768311077 -235.768311077 Force two-norm initial, final = 0.706258 6.50642e-06 Force max component initial, final = 0.500054 4.12228e-06 Final line search alpha, max atom move = 1 4.12228e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.572 | 11.572 | 11.572 | 0.0 | 88.25 Neigh | 0.48366 | 0.48366 | 0.48366 | 0.0 | 3.69 Comm | 0.23661 | 0.23661 | 0.23661 | 0.0 | 1.80 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.01 Other | | 0.8179 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907614 -235.7104 -235.7104 58.563054 -164.93097 110.05869 230.56144 -235.7104 0 1907700 -235.71185 -235.71185 2.4192899 2.0083846 3.9510863 1.2983987 -235.71185 0 1907800 -235.71187 -235.71187 0.15725075 0.15823919 0.22634006 0.087173002 -235.71187 0 1907900 -235.71187 -235.71187 -0.077879487 -0.072050642 -0.10319494 -0.058392875 -235.71187 0 1908000 -235.71187 -235.71187 -0.00031467752 -0.0014799989 0.00066230324 -0.00012633688 -235.71187 0 1908100 -235.71187 -235.71187 -3.6897073e-05 -3.7203875e-05 -8.4557054e-05 1.106971e-05 -235.71187 0 1908148 -235.71187 -235.71187 -5.0713554e-07 -5.7094215e-06 3.82394e-06 3.6407484e-07 -235.71187 0 Loop time of 10.7614 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 = -235.710399176 -235.711870713 -235.711870713 Force two-norm initial, final = 0.673291 1.51737e-08 Force max component initial, final = 0.502145 1.24397e-08 Final line search alpha, max atom move = 1 1.24397e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7012 | 9.7012 | 9.7012 | 0.0 | 90.15 Neigh | 0.29882 | 0.29882 | 0.29882 | 0.0 | 2.78 Comm | 0.22698 | 0.22698 | 0.22698 | 0.0 | 2.11 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.017915 | 0.017915 | 0.017915 | 0.0 | 0.17 Other | | 0.5162 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908148 -235.66011 -235.66011 52.963436 -138.67848 90.01686 207.55193 -235.66011 0 1908200 -235.66124 -235.66124 -3.3804086 -10.931428 1.5365144 -0.746312 -235.66124 0 1908300 -235.66129 -235.66129 -1.7921649 -1.0610723 -2.2231765 -2.092246 -235.66129 0 1908400 -235.66129 -235.66129 -0.19419247 -0.97793897 -0.39407359 0.78943513 -235.66129 0 1908500 -235.66129 -235.66129 0.052058974 0.087698984 -0.091874934 0.16035287 -235.66129 0 1908600 -235.66129 -235.66129 0.002574076 -0.032126221 0.012531188 0.027317261 -235.66129 0 1908700 -235.66129 -235.66129 0.01465897 0.0073028633 0.021305005 0.015369042 -235.66129 0 1908800 -235.66129 -235.66129 0.00039056941 0.0006353738 0.0012633856 -0.00072705119 -235.66129 0 1908900 -235.66129 -235.66129 -1.9264479e-05 -2.1485222e-05 -1.779973e-05 -1.8508486e-05 -235.66129 0 1909000 -235.66129 -235.66129 1.884857e-09 3.4508776e-09 1.5012588e-09 7.0243457e-10 -235.66129 0 1909075 -235.66129 -235.66129 2.0255226e-09 2.1239919e-09 -1.8581243e-09 5.8107e-09 -235.66129 0 Loop time of 18.5812 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.660114548 -235.661286927 -235.661286927 Force two-norm initial, final = 0.588123 1.43581e-11 Force max component initial, final = 0.452099 1.26561e-11 Final line search alpha, max atom move = 1 1.26561e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.599 | 16.599 | 16.599 | 0.0 | 89.33 Neigh | 0.54016 | 0.54016 | 0.54016 | 0.0 | 2.91 Comm | 0.46465 | 0.46465 | 0.46465 | 0.0 | 2.50 Output | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.09 Modify | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 0.02 Other | | 0.958 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1909075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909075 -235.61985 -235.61985 41.988014 -108.24312 67.886492 166.32067 -235.61985 0 1909100 -235.62053 -235.62053 0.98108682 2.5608855 2.2423604 -1.8599855 -235.62053 0 1909200 -235.6206 -235.6206 -2.0792105 -2.5869227 -1.9775929 -1.673116 -235.6206 0 1909300 -235.6206 -235.6206 0.0080385236 0.21982001 -0.13663422 -0.059070223 -235.6206 0 1909400 -235.6206 -235.6206 0.23206424 0.75558465 -0.38934704 0.32995511 -235.6206 0 1909500 -235.6206 -235.6206 0.0053209946 -0.0011703872 -0.0070110552 0.024144426 -235.6206 0 1909600 -235.6206 -235.6206 0.0020057209 0.0026321851 0.007360861 -0.0039758834 -235.6206 0 1909630 -235.6206 -235.6206 -0.0022805835 -0.0026242247 -0.0031117317 -0.0011057942 -235.6206 0 Loop time of 11.1719 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.619849374 -235.62060359 -235.62060359 Force two-norm initial, final = 0.465177 9.36422e-06 Force max component initial, final = 0.362338 6.77921e-06 Final line search alpha, max atom move = 1 6.77921e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9739 | 9.9739 | 9.9739 | 0.0 | 89.28 Neigh | 0.36769 | 0.36769 | 0.36769 | 0.0 | 3.29 Comm | 0.19958 | 0.19958 | 0.19958 | 0.0 | 1.79 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.16 Other | | 0.6127 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1909630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909630 -235.59217 -235.59217 28.994203 -72.972406 45.092872 114.86214 -235.59217 0 1909700 -235.59253 -235.59253 -2.8867861 -1.8285182 -2.8841416 -3.9476984 -235.59253 0 1909800 -235.59253 -235.59253 -0.15207481 0.25302334 -0.21905492 -0.49019284 -235.59253 0 1909900 -235.59253 -235.59253 0.00097378593 0.18791722 -0.052760874 -0.13223499 -235.59253 0 1910000 -235.59253 -235.59253 -0.096661884 -0.19811827 -0.064760215 -0.027107163 -235.59253 0 1910087 -235.59253 -235.59253 -0.004008789 -0.011393707 -0.0018587744 0.0012261145 -235.59253 0 Loop time of 9.24986 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.592172222 -235.592533975 -235.592533975 Force two-norm initial, final = 0.31813 3.80791e-05 Force max component initial, final = 0.250261 2.48289e-05 Final line search alpha, max atom move = 1 2.48289e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2204 | 8.2204 | 8.2204 | 0.0 | 88.87 Neigh | 0.33177 | 0.33177 | 0.33177 | 0.0 | 3.59 Comm | 0.19533 | 0.19533 | 0.19533 | 0.0 | 2.11 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.01 Other | | 0.5009 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910087 -235.57866 -235.57866 13.787557 -35.561464 21.315832 55.608301 -235.57866 0 1910100 -235.57874 -235.57874 -14.380164 -19.985129 -15.916149 -7.2392135 -235.57874 0 1910200 -235.57875 -235.57875 -2.6299101 -2.5851592 -2.3075278 -2.9970433 -235.57875 0 1910300 -235.57875 -235.57875 0.3007052 1.2461435 0.33134321 -0.6753711 -235.57875 0 1910400 -235.57875 -235.57875 -0.49484641 -0.37391735 -0.0043521746 -1.1062697 -235.57875 0 1910500 -235.57876 -235.57876 0.1330275 0.037408434 0.2156523 0.14602177 -235.57876 0 1910600 -235.57876 -235.57876 -0.001988605 0.0094331555 0.0073400953 -0.022739066 -235.57876 0 1910700 -235.57876 -235.57876 -0.00059437951 -8.5305457e-05 -0.0012100007 -0.00048783238 -235.57876 0 1910800 -235.57876 -235.57876 -6.8807313e-06 -4.1279722e-06 -2.5393738e-06 -1.3974848e-05 -235.57876 0 1910900 -235.57876 -235.57876 5.2453103e-08 -3.3728346e-07 3.9387096e-07 1.0077181e-07 -235.57876 0 1911000 -235.57876 -235.57876 2.7130845e-09 8.3931926e-09 4.4970471e-10 -7.036439e-10 -235.57876 0 1911051 -235.57876 -235.57876 -9.7933797e-10 3.9878441e-10 -6.4841377e-09 3.1473394e-09 -235.57876 0 Loop time of 18.7488 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.578663274 -235.578755356 -235.578755356 Force two-norm initial, final = 0.154194 2.05652e-11 Force max component initial, final = 0.121168 1.41288e-11 Final line search alpha, max atom move = 1 1.41288e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.109 | 17.109 | 17.109 | 0.0 | 91.26 Neigh | 0.22195 | 0.22195 | 0.22195 | 0.0 | 1.18 Comm | 0.38604 | 0.38604 | 0.38604 | 0.0 | 2.06 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 0.01 Other | | 1.028 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911051 -235.58 -235.58 -1.3726968 2.9430373 -1.5993261 -5.4618017 -235.58 0 1911100 -235.58001 -235.58001 0.95217587 0.14773599 0.7128727 1.9959189 -235.58001 0 1911200 -235.58001 -235.58001 -0.20971404 -0.78205516 0.28892725 -0.13601419 -235.58001 0 1911300 -235.58001 -235.58001 -0.23544123 -0.074960705 0.20368971 -0.83505268 -235.58001 0 1911400 -235.58001 -235.58001 0.034266879 -0.30009309 0.15453601 0.24835771 -235.58001 0 1911500 -235.58001 -235.58001 0.048254023 0.084113422 0.00040765411 0.060240992 -235.58001 0 1911600 -235.58001 -235.58001 -0.00098249622 -0.0010289843 -0.0027824309 0.00086392659 -235.58001 0 1911700 -235.58001 -235.58001 -8.342394e-06 -1.2329637e-05 -4.4823467e-06 -8.215198e-06 -235.58001 0 1911800 -235.58001 -235.58001 -5.5487166e-09 -1.0051288e-07 4.6183715e-09 7.9248357e-08 -235.58001 0 1911892 -235.58001 -235.58001 -5.5323452e-09 -1.2249491e-08 -4.633121e-09 2.8557594e-10 -235.58001 0 Loop time of 16.4381 on 1 procs for 841 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.580003597 -235.580012092 -235.580012092 Force two-norm initial, final = 0.0167716 2.91214e-11 Force max component initial, final = 0.0119015 2.6692e-11 Final line search alpha, max atom move = 1 2.6692e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.168 | 15.168 | 15.168 | 0.0 | 92.27 Neigh | 0.043402 | 0.043402 | 0.043402 | 0.0 | 0.26 Comm | 0.29464 | 0.29464 | 0.29464 | 0.0 | 1.79 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.018892 | 0.018892 | 0.018892 | 0.0 | 0.11 Other | | 0.9128 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911892 -235.59612 -235.59612 -16.597145 40.577055 -24.760632 -65.607857 -235.59612 0 1911900 -235.5962 -235.5962 -1.8948589 1.9797845 -1.7002987 -5.9640626 -235.5962 0 1912000 -235.59624 -235.59624 0.24938914 1.351876 0.40648685 -1.0101954 -235.59624 0 1912100 -235.59624 -235.59624 -0.12762096 -0.5896818 -0.21423635 0.42105528 -235.59624 0 1912200 -235.59624 -235.59624 -0.32469416 -0.22879541 -0.52658596 -0.21870112 -235.59624 0 1912300 -235.59624 -235.59624 0.78437756 0.94771397 0.18491895 1.2204998 -235.59624 0 1912400 -235.59624 -235.59624 -0.19555418 -0.1574908 -0.2504563 -0.17871543 -235.59624 0 1912500 -235.59624 -235.59624 0.045539979 0.018232644 0.041629943 0.076757351 -235.59624 0 1912600 -235.59624 -235.59624 0.015139582 0.051752741 0.017877888 -0.024211882 -235.59624 0 1912700 -235.59624 -235.59624 0.00073282075 0.0034440385 -0.0027027358 0.0014571595 -235.59624 0 1912800 -235.59624 -235.59624 1.3008911e-05 -2.0764632e-05 0.00013062181 -7.083044e-05 -235.59624 0 1912862 -235.59624 -235.59624 1.1288198e-06 2.8179429e-06 5.5691846e-07 1.1598116e-08 -235.59624 0 Loop time of 18.9857 on 1 procs for 970 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.596116256 -235.596240212 -235.596240212 Force two-norm initial, final = 0.17995 7.53902e-09 Force max component initial, final = 0.142962 6.13978e-09 Final line search alpha, max atom move = 1 6.13978e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.243 | 17.243 | 17.243 | 0.0 | 90.82 Neigh | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.58 Comm | 0.49703 | 0.49703 | 0.49703 | 0.0 | 2.62 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.0027931 | 0.0027931 | 0.0027931 | 0.0 | 0.01 Other | | 1.131 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912862 -235.62612 -235.62612 -30.51331 76.724423 -47.147763 -121.11659 -235.62612 0 1912900 -235.6265 -235.6265 -2.30357 1.4583251 -2.5479184 -5.8211167 -235.6265 0 1913000 -235.62653 -235.62653 0.07555245 0.051630066 -0.24834261 0.4233699 -235.62653 0 1913100 -235.62653 -235.62653 -0.044711909 0.021020197 -0.011399154 -0.14375677 -235.62653 0 1913200 -235.62653 -235.62653 -0.016143539 -0.025099495 -0.013400141 -0.0099309809 -235.62653 0 1913300 -235.62653 -235.62653 -0.0015307586 -0.0018211645 -0.0019528946 -0.00081821658 -235.62653 0 1913400 -235.62653 -235.62653 1.0764317e-05 3.0251375e-05 -4.3926296e-06 6.4342053e-06 -235.62653 0 1913500 -235.62653 -235.62653 -1.8569985e-07 -4.6264202e-06 -5.9270126e-08 4.1285908e-06 -235.62653 0 1913600 -235.62653 -235.62653 -3.2141586e-07 -4.3160908e-07 -1.5638957e-07 -3.7624894e-07 -235.62653 0 1913700 -235.62653 -235.62653 -3.7421397e-09 -6.0095878e-09 -1.9189501e-09 -3.2978812e-09 -235.62653 0 1913800 -235.62653 -235.62653 -5.8972076e-10 1.6246612e-09 -1.3194994e-09 -2.0743241e-09 -235.62653 0 1913900 -235.62653 -235.62653 -2.1304838e-09 -5.2783291e-09 -3.2257307e-09 2.1126084e-09 -235.62653 0 1914000 -235.62653 -235.62653 -7.953796e-10 -2.0188466e-09 -8.9265962e-10 5.2536746e-10 -235.62653 0 1914001 -235.62653 -235.62653 2.2520714e-10 1.3934668e-10 1.5742664e-10 3.788481e-10 -235.62653 0 Loop time of 22.2283 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.626118681 -235.62652981 -235.62652981 Force two-norm initial, final = 0.334882 1.85969e-12 Force max component initial, final = 0.263905 8.25523e-13 Final line search alpha, max atom move = 1 8.25523e-13 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.025 | 20.025 | 20.025 | 0.0 | 90.09 Neigh | 0.31709 | 0.31709 | 0.31709 | 0.0 | 1.43 Comm | 0.73435 | 0.73435 | 0.73435 | 0.0 | 3.30 Output | 0.016905 | 0.016905 | 0.016905 | 0.0 | 0.08 Modify | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.01 Other | | 1.132 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914001 -235.66827 -235.66827 -42.830974 109.27783 -68.808428 -168.96233 -235.66827 0 1914100 -235.66906 -235.66906 0.34070343 0.55161594 1.1926381 -0.72214375 -235.66906 0 1914200 -235.66907 -235.66907 0.16772909 -0.025982017 -0.15785916 0.68702844 -235.66907 0 1914300 -235.66907 -235.66907 1.2910264 0.5499651 1.7789687 1.5441453 -235.66907 0 1914400 -235.66907 -235.66907 -0.018867587 0.064907851 -0.07479296 -0.046717653 -235.66907 0 1914500 -235.66907 -235.66907 -0.044614493 -0.068274627 -0.084845899 0.019277047 -235.66907 0 1914600 -235.66907 -235.66907 -0.00019778353 -0.0010749241 -0.00022889644 0.00071046994 -235.66907 0 1914700 -235.66907 -235.66907 -3.3177437e-06 -5.6566251e-06 -4.24771e-06 -4.8895958e-08 -235.66907 0 1914777 -235.66907 -235.66907 4.5702895e-09 5.3063831e-09 7.5615017e-10 7.6483353e-09 -235.66907 0 Loop time of 15.812 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.668266629 -235.669072179 -235.669072179 Force two-norm initial, final = 0.471596 8.75958e-11 Force max component initial, final = 0.368127 1.66649e-11 Final line search alpha, max atom move = 1 1.66649e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.881 | 13.881 | 13.881 | 0.0 | 87.79 Neigh | 0.65638 | 0.65638 | 0.65638 | 0.0 | 4.15 Comm | 0.48606 | 0.48606 | 0.48606 | 0.0 | 3.07 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0025024 | 0.0025024 | 0.0025024 | 0.0 | 0.02 Other | | 0.7857 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914777 -235.71975 -235.71975 -51.552262 137.56971 -89.20306 -203.02344 -235.71975 0 1914800 -235.72078 -235.72078 -9.796745 -1.4224878 -0.69835541 -27.269392 -235.72078 0 1914900 -235.72094 -235.72094 -0.29649304 -0.17968293 -0.39543893 -0.31435725 -235.72094 0 1915000 -235.72094 -235.72094 0.17311232 0.53302319 -0.76381191 0.75012568 -235.72094 0 1915100 -235.72094 -235.72094 0.038757574 0.0087894466 0.10781959 -0.00033631341 -235.72094 0 1915200 -235.72094 -235.72094 0.0021314543 0.0024099447 0.013049254 -0.0090648358 -235.72094 0 1915300 -235.72094 -235.72094 9.1062888e-07 1.9501167e-06 3.3773701e-06 -2.5956002e-06 -235.72094 0 1915344 -235.72094 -235.72094 1.090848e-06 3.1110626e-06 2.7761942e-06 -2.6147129e-06 -235.72094 0 Loop time of 11.5853 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.719746183 -235.720938292 -235.720938292 Force two-norm initial, final = 0.578378 1.84014e-08 Force max component initial, final = 0.442285 6.77504e-09 Final line search alpha, max atom move = 1 6.77504e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 86.89 Neigh | 0.47315 | 0.47315 | 0.47315 | 0.0 | 4.08 Comm | 0.26839 | 0.26839 | 0.26839 | 0.0 | 2.32 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 0.7749 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1915344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915344 -235.77644 -235.77644 -56.418444 160.45705 -107.59694 -222.11544 -235.77644 0 1915400 -235.77784 -235.77784 -0.31164172 1.8659499 -1.3602717 -1.4406033 -235.77784 0 1915500 -235.77789 -235.77789 -0.40730993 -0.2581145 -0.032232879 -0.93158241 -235.77789 0 1915600 -235.77789 -235.77789 -0.15894618 0.01277238 -0.42473591 -0.06487502 -235.77789 0 1915700 -235.77789 -235.77789 0.37001244 2.2238578 -0.45853891 -0.65528155 -235.77789 0 1915800 -235.77789 -235.77789 0.029760363 0.074980394 -0.023300858 0.037601554 -235.77789 0 1915900 -235.77789 -235.77789 0.035917748 0.065291118 0.04414077 -0.0016786443 -235.77789 0 1916000 -235.77789 -235.77789 0.0051691442 0.0081007915 0.013032678 -0.0056260366 -235.77789 0 1916100 -235.77789 -235.77789 -0.0010536256 0.00032309621 2.9828682e-05 -0.0035138018 -235.77789 0 1916138 -235.77789 -235.77789 -1.3072986e-07 1.6315818e-06 2.8320379e-06 -4.8558093e-06 -235.77789 0 Loop time of 15.9751 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.776440481 -235.777890119 -235.777890119 Force two-norm initial, final = 0.651687 1.41044e-08 Force max component initial, final = 0.483809 1.05779e-08 Final line search alpha, max atom move = 1 1.05779e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 88.11 Neigh | 0.67124 | 0.67124 | 0.67124 | 0.0 | 4.20 Comm | 0.19998 | 0.19998 | 0.19998 | 0.0 | 1.25 Output | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.10 Modify | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 0.01 Other | | 1.009 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1916138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916138 -235.83274 -235.83274 -55.182065 176.11568 -123.14302 -218.51886 -235.83274 0 1916200 -235.83414 -235.83414 -9.9996711 -13.690152 -7.366002 -8.9428588 -235.83414 0 1916300 -235.83418 -235.83418 -1.714791 -0.49284791 -2.5479064 -2.1036187 -235.83418 0 1916400 -235.83418 -235.83418 -0.07028481 -0.36045642 0.39200056 -0.24239856 -235.83418 0 1916500 -235.83418 -235.83418 0.012622307 0.08955272 -0.0044657309 -0.047220069 -235.83418 0 1916600 -235.83418 -235.83418 0.075470814 0.07953052 -0.016854998 0.16373692 -235.83418 0 1916700 -235.83418 -235.83418 -0.0030858064 -0.0039903102 -0.00044892601 -0.0048181831 -235.83418 0 1916800 -235.83418 -235.83418 0.0011046614 -0.0014329985 0.00069529857 0.0040516842 -235.83418 0 1916869 -235.83418 -235.83418 0.00010183693 0.003565272 -0.0040675258 0.0008077646 -235.83418 0 Loop time of 14.8851 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.83273891 -235.834180658 -235.834180658 Force two-norm initial, final = 0.677294 1.194e-05 Force max component initial, final = 0.475903 8.859e-06 Final line search alpha, max atom move = 1 8.859e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.096 | 13.096 | 13.096 | 0.0 | 87.98 Neigh | 0.68039 | 0.68039 | 0.68039 | 0.0 | 4.57 Comm | 0.33469 | 0.33469 | 0.33469 | 0.0 | 2.25 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.01 Other | | 0.772 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1916869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916869 -235.88156 -235.88156 -47.275051 180.54097 -134.10866 -188.25747 -235.88156 0 1916900 -235.88259 -235.88259 -0.35541552 -2.2289165 -1.9300299 3.0926999 -235.88259 0 1917000 -235.88268 -235.88268 0.69033141 -1.0912534 2.6860275 0.47622014 -235.88268 0 1917100 -235.88268 -235.88268 0.014422055 -0.65024058 0.37051185 0.3229949 -235.88268 0 1917200 -235.88268 -235.88268 -0.087833009 -0.13049675 -0.21430257 0.081300294 -235.88268 0 1917300 -235.88268 -235.88268 0.0014022332 -0.015199968 0.0033518721 0.016054795 -235.88268 0 1917400 -235.88268 -235.88268 0.0042337968 0.015744821 0.012184687 -0.015228118 -235.88268 0 1917500 -235.88268 -235.88268 0.011310347 0.013487812 -0.0012985264 0.021741754 -235.88268 0 1917540 -235.88268 -235.88268 0.00057800145 -0.0020817863 -0.0041488123 0.007964603 -235.88268 0 Loop time of 13.7329 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.881557474 -235.882681563 -235.882681563 Force two-norm initial, final = 0.646372 2.85938e-05 Force max component initial, final = 0.409939 1.73448e-05 Final line search alpha, max atom move = 1 1.73448e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.111 | 12.111 | 12.111 | 0.0 | 88.19 Neigh | 0.56088 | 0.56088 | 0.56088 | 0.0 | 4.08 Comm | 0.28899 | 0.28899 | 0.28899 | 0.0 | 2.10 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.018326 | 0.018326 | 0.018326 | 0.0 | 0.13 Other | | 0.7537 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917540 -235.91487 -235.91487 -31.308922 172.64934 -140.16789 -126.40822 -235.91487 0 1917600 -235.91544 -235.91544 1.4665744 2.2823468 0.92567237 1.1917041 -235.91544 0 1917700 -235.91545 -235.91545 -0.087073945 -0.6393513 0.29125321 0.086876249 -235.91545 0 1917800 -235.91545 -235.91545 -0.10310177 -0.19692364 -0.26872893 0.15634727 -235.91545 0 1917900 -235.91545 -235.91545 -0.012280946 0.11220495 -0.1609804 0.011932618 -235.91545 0 1918000 -235.91545 -235.91545 -0.10261076 -0.12845301 -0.17223845 -0.0071408198 -235.91545 0 1918100 -235.91545 -235.91545 -0.053427395 -0.037684012 -0.034429215 -0.088168959 -235.91545 0 1918200 -235.91545 -235.91545 0.00039498404 0.015078021 0.027922545 -0.041815613 -235.91545 0 1918300 -235.91545 -235.91545 -0.014008389 -0.013525731 -0.020320546 -0.0081788915 -235.91545 0 1918400 -235.91545 -235.91545 0.0089550276 0.03797889 0.0085113169 -0.019625124 -235.91545 0 1918500 -235.91545 -235.91545 -0.00059827405 -0.0043859693 -0.0078703295 0.010461477 -235.91545 0 1918583 -235.91545 -235.91545 0.00036755298 0.0016846388 -0.00011012294 -0.0004718569 -235.91545 0 Loop time of 20.8138 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.914868797 -235.915451045 -235.915451045 Force two-norm initial, final = 0.561151 7.60434e-06 Force max component initial, final = 0.375901 3.66641e-06 Final line search alpha, max atom move = 1 3.66641e-06 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.942 | 18.942 | 18.942 | 0.0 | 91.01 Neigh | 0.35797 | 0.35797 | 0.35797 | 0.0 | 1.72 Comm | 0.44536 | 0.44536 | 0.44536 | 0.0 | 2.14 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.035591 | 0.035591 | 0.035591 | 0.0 | 0.17 Other | | 1.033 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918583 -235.92471 -235.92471 -9.2265042 149.8722 -139.16235 -38.38936 -235.92471 0 1918600 -235.92484 -235.92484 -1.0007091 -0.22295072 -1.5275685 -1.251608 -235.92484 0 1918700 -235.92486 -235.92486 0.37747556 0.019406887 0.36130217 0.75171762 -235.92486 0 1918800 -235.92486 -235.92486 0.43521274 0.15944848 0.5336724 0.61251735 -235.92486 0 1918900 -235.92486 -235.92486 0.83156594 -0.0041316554 1.0541479 1.4446815 -235.92486 0 1919000 -235.92486 -235.92486 0.041558932 0.23483071 -0.59161678 0.48146286 -235.92486 0 1919100 -235.92486 -235.92486 -0.21350511 -0.3532836 -0.36679513 0.079563398 -235.92486 0 1919200 -235.92486 -235.92486 0.080025771 0.044455043 0.202077 -0.0064547278 -235.92486 0 1919300 -235.92486 -235.92486 -0.054620269 -0.018173338 -0.055760166 -0.089927303 -235.92486 0 1919400 -235.92486 -235.92486 -0.024943132 0.0088804323 -0.051987015 -0.031722813 -235.92486 0 1919500 -235.92486 -235.92486 -0.014910672 -0.064221731 -0.051971476 0.071461191 -235.92486 0 1919600 -235.92486 -235.92486 -0.00066919375 -0.021636811 0.014905893 0.0047233374 -235.92486 0 1919700 -235.92486 -235.92486 0.00011666228 0.0060238607 -0.0016533621 -0.0040205118 -235.92486 0 1919800 -235.92486 -235.92486 -0.00036970076 -0.00024910059 -0.00050474728 -0.00035525442 -235.92486 0 1919900 -235.92486 -235.92486 -6.2776503e-08 -2.4015881e-06 1.9300514e-06 2.8320712e-07 -235.92486 0 1919978 -235.92486 -235.92486 2.3673408e-08 1.8176389e-08 -2.7861319e-07 3.3145703e-07 -235.92486 0 Loop time of 27.2916 on 1 procs for 1395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.924706198 -235.924856961 -235.924856961 Force two-norm initial, final = 0.453747 9.51786e-10 Force max component initial, final = 0.326284 7.21625e-10 Final line search alpha, max atom move = 1 7.21625e-10 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.023 | 25.023 | 25.023 | 0.0 | 91.69 Neigh | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.56 Comm | 0.58053 | 0.58053 | 0.58053 | 0.0 | 2.13 Output | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.00 Modify | 0.036164 | 0.036164 | 0.036164 | 0.0 | 0.13 Other | | 1.499 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919978 -235.90505 -235.90505 20.234181 115.7495 -130.63822 75.591262 -235.90505 0 1920000 -235.90527 -235.90527 3.0036525 6.0277871 1.5261625 1.4570079 -235.90527 0 1920100 -235.9053 -235.9053 -1.9959852 -2.9489744 -1.9344628 -1.1045183 -235.9053 0 1920200 -235.9053 -235.9053 -0.22705596 -0.19412332 -0.21439357 -0.27265098 -235.9053 0 1920300 -235.9053 -235.9053 0.076071816 0.20606864 0.00068561923 0.021461193 -235.9053 0 1920400 -235.9053 -235.9053 -0.41003292 -0.54765753 -0.4978463 -0.18459493 -235.9053 0 1920500 -235.9053 -235.9053 -2.109893e-05 -0.00042814256 0.00031367367 5.1172105e-05 -235.9053 0 1920600 -235.9053 -235.9053 -1.1220531e-06 -2.0751968e-07 -1.8960925e-06 -1.2625471e-06 -235.9053 0 1920700 -235.9053 -235.9053 -9.2308488e-09 -6.6818337e-08 -1.0582481e-07 1.449506e-07 -235.9053 0 1920800 -235.9053 -235.9053 3.7802061e-09 -3.513523e-10 3.7142233e-09 7.9777473e-09 -235.9053 0 1920898 -235.9053 -235.9053 -3.0184441e-09 -5.4298865e-09 -8.0762402e-09 4.4507944e-09 -235.9053 0 Loop time of 18.5102 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 = -235.905052887 -235.90530203 -235.90530203 Force two-norm initial, final = 0.416454 2.35353e-11 Force max component initial, final = 0.284403 1.7587e-11 Final line search alpha, max atom move = 1 1.7587e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.634 | 16.634 | 16.634 | 0.0 | 89.86 Neigh | 0.41394 | 0.41394 | 0.41394 | 0.0 | 2.24 Comm | 0.37118 | 0.37118 | 0.37118 | 0.0 | 2.01 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0026915 | 0.0026915 | 0.0026915 | 0.0 | 0.01 Other | | 1.088 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1920898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920898 -235.85369 -235.85369 52.11562 70.978309 -116.06925 201.4378 -235.85369 0 1920900 -235.85379 -235.85379 14.746891 20.992513 30.859286 -7.6111269 -235.85379 0 1921000 -235.85485 -235.85485 -4.374171 -3.1203414 -10.810901 0.80872951 -235.85485 0 1921100 -235.85486 -235.85486 0.025625767 -0.028002813 0.038350824 0.066529288 -235.85486 0 1921200 -235.85487 -235.85487 0.11691627 0.087437536 0.072421618 0.19088966 -235.85487 0 1921300 -235.85487 -235.85487 -0.084508062 -0.12843955 -0.17279296 0.047708324 -235.85487 0 1921400 -235.85487 -235.85487 -0.00022803475 -0.0012257895 5.6396839e-05 0.00048528839 -235.85487 0 1921500 -235.85487 -235.85487 -0.00059917797 -0.0007840946 -0.00015081643 -0.00086262288 -235.85487 0 1921600 -235.85487 -235.85487 -2.1405054e-05 -3.83111e-05 -9.892224e-06 -1.6011837e-05 -235.85487 0 1921700 -235.85487 -235.85487 -3.0178643e-08 -2.7953992e-08 -2.9591403e-08 -3.2990533e-08 -235.85487 0 1921713 -235.85487 -235.85487 -2.2255092e-10 -4.5638816e-10 3.0913222e-09 -3.3025869e-09 -235.85487 0 Loop time of 16.8154 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.853685739 -235.854865412 -235.854865412 Force two-norm initial, final = 0.540252 1.36089e-11 Force max component initial, final = 0.438557 7.18948e-12 Final line search alpha, max atom move = 1 7.18948e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 87.91 Neigh | 0.69364 | 0.69364 | 0.69364 | 0.0 | 4.13 Comm | 0.34416 | 0.34416 | 0.34416 | 0.0 | 2.05 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.018532 | 0.018532 | 0.018532 | 0.0 | 0.11 Other | | 0.9754 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 116 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 : 1921713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921713 -235.77308 -235.77308 82.282886 21.34892 -97.575039 323.07478 -235.77308 0 1921800 -235.77587 -235.77587 0.35444907 -5.974152 -0.21122793 7.2487272 -235.77587 0 1921900 -235.77591 -235.77591 0.37811339 1.7387852 -1.4206674 0.81622239 -235.77591 0 1922000 -235.77591 -235.77591 0.1624608 -0.1572079 0.24640774 0.39818257 -235.77591 0 1922100 -235.77591 -235.77591 -0.24327922 -0.44584154 -0.25795755 -0.026038568 -235.77591 0 1922200 -235.77591 -235.77591 0.14755056 0.2027234 0.10364004 0.13628825 -235.77591 0 1922300 -235.77591 -235.77591 -0.09265937 0.0054258144 -0.11641615 -0.16698777 -235.77591 0 1922400 -235.77591 -235.77591 0.014535909 0.012563972 0.012728951 0.018314806 -235.77591 0 1922500 -235.77591 -235.77591 1.182541e-05 0.00016983201 -0.00013112476 -3.2310206e-06 -235.77591 0 1922503 -235.77591 -235.77591 -0.00027005224 -0.00017195609 -0.00013468564 -0.00050351498 -235.77591 0 Loop time of 16.0023 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.773076969 -235.775912675 -235.775912675 Force two-norm initial, final = 0.756069 1.21522e-06 Force max component initial, final = 0.703466 1.0962e-06 Final line search alpha, max atom move = 1 1.0962e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 88.47 Neigh | 0.47205 | 0.47205 | 0.47205 | 0.0 | 2.95 Comm | 0.43082 | 0.43082 | 0.43082 | 0.0 | 2.69 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.01 Other | | 0.9401 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1922503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922503 -235.66969 -235.66969 106.20495 -28.158261 -77.93781 424.71092 -235.66969 0 1922600 -235.67439 -235.67439 -0.48693813 1.6860445 -10.994626 7.847767 -235.67439 0 1922700 -235.67441 -235.67441 1.3674778 1.8478923 -0.081739807 2.3362808 -235.67441 0 1922800 -235.67442 -235.67442 0.097921821 0.1595887 0.10839646 0.025780299 -235.67442 0 1922900 -235.67442 -235.67442 0.16343553 -0.014436473 0.74315306 -0.23840998 -235.67442 0 1923000 -235.67442 -235.67442 0.026799136 0.029011151 0.0091778219 0.042208434 -235.67442 0 1923100 -235.67442 -235.67442 0.0077237353 0.00040957713 0.0086115971 0.014150032 -235.67442 0 1923200 -235.67442 -235.67442 0.0023435202 -0.0011409687 -2.67031e-05 0.0081982326 -235.67442 0 1923300 -235.67442 -235.67442 -4.2935218e-05 -0.00010509537 1.7168594e-05 -4.0878883e-05 -235.67442 0 1923332 -235.67442 -235.67442 2.9507568e-08 -1.153639e-06 -1.2225985e-06 2.4647601e-06 -235.67442 0 Loop time of 17.0274 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.669694889 -235.674415627 -235.674415627 Force two-norm initial, final = 0.968612 6.61788e-09 Force max component initial, final = 0.924957 5.36693e-09 Final line search alpha, max atom move = 1 5.36693e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.914 | 14.914 | 14.914 | 0.0 | 87.59 Neigh | 0.78028 | 0.78028 | 0.78028 | 0.0 | 4.58 Comm | 0.32409 | 0.32409 | 0.32409 | 0.0 | 1.90 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.034968 | 0.034968 | 0.034968 | 0.0 | 0.21 Other | | 0.9738 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 111 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 : 1923332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923332 -235.55206 -235.55206 123.255 -69.487006 -58.72429 497.97629 -235.55206 0 1923400 -235.55817 -235.55817 -3.5746695 1.2442744 3.2565695 -15.224853 -235.55817 0 1923500 -235.55831 -235.55831 -2.0827878 -1.025287 -5.5085443 0.28546795 -235.55831 0 1923600 -235.55832 -235.55832 -0.78340794 0.76156008 -1.2281123 -1.8836716 -235.55832 0 1923700 -235.55832 -235.55832 -0.62917953 -1.6936137 -0.2130923 0.019167394 -235.55832 0 1923800 -235.55832 -235.55832 0.04129319 -0.15164577 0.16984766 0.10567768 -235.55832 0 1923900 -235.55832 -235.55832 0.0078625337 -0.009233976 0.016458955 0.016362622 -235.55832 0 1924000 -235.55832 -235.55832 -5.2902029e-05 2.6694902e-05 -0.00043383523 0.00024843425 -235.55832 0 1924100 -235.55832 -235.55832 -2.8504359e-07 5.2164424e-07 -2.707631e-08 -1.3496987e-06 -235.55832 0 1924200 -235.55832 -235.55832 1.4131777e-09 6.722662e-10 -6.9342771e-10 4.2606948e-09 -235.55832 0 1924240 -235.55832 -235.55832 5.0810706e-09 2.3373004e-09 3.9960854e-09 8.9098261e-09 -235.55832 0 Loop time of 19.3077 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.552061514 -235.558316865 -235.558316865 Force two-norm initial, final = 1.13288 2.31263e-11 Force max component initial, final = 1.08481 1.94059e-11 Final line search alpha, max atom move = 1 1.94059e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.561 | 16.561 | 16.561 | 0.0 | 85.77 Neigh | 1.2838 | 1.2838 | 1.2838 | 0.0 | 6.65 Comm | 0.49968 | 0.49968 | 0.49968 | 0.0 | 2.59 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0028918 | 0.0028918 | 0.0028918 | 0.0 | 0.01 Other | | 0.9602 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 188 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924240 -235.42875 -235.42875 132.19498 -99.651154 -41.813706 538.0498 -235.42875 0 1924300 -235.43557 -235.43557 -7.0320948 50.821696 -63.615172 -8.3028081 -235.43557 0 1924400 -235.4358 -235.4358 1.6615452 1.9745616 2.2613817 0.7486924 -235.4358 0 1924500 -235.4358 -235.4358 0.84997944 0.65646508 1.1353649 0.75810829 -235.4358 0 1924600 -235.43581 -235.43581 0.0027462885 0.060153656 -0.9849461 0.93303131 -235.43581 0 1924700 -235.43581 -235.43581 0.0036758912 0.054878203 0.020548847 -0.064399377 -235.43581 0 1924800 -235.43581 -235.43581 -0.03847292 -0.1385066 -0.10387858 0.12696643 -235.43581 0 1924900 -235.43581 -235.43581 0.14631435 0.1663056 0.11925945 0.153378 -235.43581 0 1925000 -235.43581 -235.43581 -0.0074177849 -0.019845133 -0.019479333 0.017071111 -235.43581 0 1925100 -235.43581 -235.43581 -0.00060924515 0.00046006117 0.00040572674 -0.0026935234 -235.43581 0 1925200 -235.43581 -235.43581 -0.0068477388 -0.0037796626 -0.011386954 -0.0053765993 -235.43581 0 1925300 -235.43581 -235.43581 -6.3626273e-05 0.00066177107 -0.00081443892 -3.8210969e-05 -235.43581 0 1925400 -235.43581 -235.43581 -4.8392421e-08 -1.8530196e-07 -3.2964694e-07 3.6977164e-07 -235.43581 0 1925470 -235.43581 -235.43581 5.9648966e-10 3.8751e-09 -1.3958103e-08 1.1872472e-08 -235.43581 0 Loop time of 24.9503 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428745239 -235.43580894 -235.43580894 Force two-norm initial, final = 1.22753 4.96578e-11 Force max component initial, final = 1.17249 3.04265e-11 Final line search alpha, max atom move = 1 3.04265e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.3 | 22.3 | 22.3 | 0.0 | 89.38 Neigh | 0.82631 | 0.82631 | 0.82631 | 0.0 | 3.31 Comm | 0.5481 | 0.5481 | 0.5481 | 0.0 | 2.20 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.00 Modify | 0.0037773 | 0.0037773 | 0.0037773 | 0.0 | 0.02 Other | | 1.272 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1925470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925470 -235.30704 -235.30704 133.19217 -117.46801 -28.266459 545.31098 -235.30704 0 1925500 -235.3134 -235.3134 -44.538034 -59.801766 -47.162355 -26.64998 -235.3134 0 1925600 -235.31406 -235.31406 1.4521514 0.11225174 19.014002 -14.7698 -235.31406 0 1925700 -235.3141 -235.3141 -0.88253546 -0.76839975 -0.42539334 -1.4538133 -235.3141 0 1925800 -235.3141 -235.3141 -0.78504856 -0.20590564 -0.9657878 -1.1834522 -235.3141 0 1925900 -235.31411 -235.31411 -0.27368898 -0.22093391 -0.34360791 -0.25652513 -235.31411 0 1926000 -235.31411 -235.31411 0.046425728 0.3260162 -0.022657371 -0.16408165 -235.31411 0 1926100 -235.31411 -235.31411 0.19913614 0.31203624 0.10217621 0.18319598 -235.31411 0 1926200 -235.31411 -235.31411 0.011681337 0.0006930578 0.0004241756 0.033926776 -235.31411 0 1926300 -235.31411 -235.31411 0.0041356831 0.0039118541 0.0030625932 0.0054326019 -235.31411 0 1926400 -235.31411 -235.31411 0.00058848504 -0.0018228097 0.0023088633 0.0012794015 -235.31411 0 1926500 -235.31411 -235.31411 -3.4575466e-06 4.246285e-06 -2.2031715e-05 7.4127898e-06 -235.31411 0 1926600 -235.31411 -235.31411 1.8765176e-09 -2.3868204e-09 -3.0316725e-09 1.1048045e-08 -235.31411 0 1926700 -235.31411 -235.31411 1.8737468e-08 -8.7035179e-09 -2.1445131e-08 8.6361053e-08 -235.31411 0 1926796 -235.31411 -235.31411 -1.3156588e-10 6.3082321e-09 -4.2373342e-10 -6.2791963e-09 -235.31411 0 Loop time of 27.2157 on 1 procs for 1326 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307043321 -235.314105298 -235.314105298 Force two-norm initial, final = 1.24874 2.32895e-11 Force max component initial, final = 1.18874 1.37595e-11 Final line search alpha, max atom move = 1 1.37595e-11 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.034 | 24.034 | 24.034 | 0.0 | 88.31 Neigh | 1.115 | 1.115 | 1.115 | 0.0 | 4.10 Comm | 0.39877 | 0.39877 | 0.39877 | 0.0 | 1.47 Output | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.00 Modify | 0.020323 | 0.020323 | 0.020323 | 0.0 | 0.07 Other | | 1.647 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926796 -235.19249 -235.19249 127.00806 -125.36988 -18.272563 524.66663 -235.19249 0 1926800 -235.19624 -235.19624 -435.2951 -273.11448 -659.24107 -373.52976 -235.19624 0 1926900 -235.19886 -235.19886 -6.072013 -13.745652 2.6597857 -7.1301729 -235.19886 0 1927000 -235.1989 -235.1989 0.055903977 0.24179837 1.1130347 -1.1871211 -235.1989 0 1927100 -235.1989 -235.1989 0.49237392 -0.11520614 1.4184374 0.17389049 -235.1989 0 1927200 -235.1989 -235.1989 0.088256019 0.12041782 0.06941345 0.074936785 -235.1989 0 1927300 -235.1989 -235.1989 0.010744058 -0.033989771 -0.016062274 0.082284219 -235.1989 0 1927400 -235.1989 -235.1989 -0.0012137004 -0.0031555442 0.037274506 -0.037760063 -235.1989 0 1927500 -235.1989 -235.1989 -0.024948598 -0.097142459 0.13317052 -0.11087385 -235.1989 0 1927600 -235.1989 -235.1989 -0.0036209164 -0.0071467688 -0.0085214471 0.0048054668 -235.1989 0 1927700 -235.1989 -235.1989 -0.00060207272 -0.0018924328 -0.00022350226 0.00030971688 -235.1989 0 1927800 -235.1989 -235.1989 1.7600331e-05 1.9418125e-07 -7.7215733e-06 6.0328384e-05 -235.1989 0 1927900 -235.1989 -235.1989 2.3348163e-07 4.218835e-08 7.1119318e-08 5.8713721e-07 -235.1989 0 1928000 -235.1989 -235.1989 5.8251568e-09 2.2615327e-09 1.3839847e-08 1.3740907e-09 -235.1989 0 1928041 -235.1989 -235.1989 -5.1056086e-10 -4.5141437e-10 -2.5507617e-09 1.4704935e-09 -235.1989 0 Loop time of 25.1629 on 1 procs for 1245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192491098 -235.198902264 -235.198902264 Force two-norm initial, final = 1.20626 6.69429e-12 Force max component initial, final = 1.14416 5.56421e-12 Final line search alpha, max atom move = 1 5.56421e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.326 | 22.326 | 22.326 | 0.0 | 88.73 Neigh | 0.82904 | 0.82904 | 0.82904 | 0.0 | 3.29 Comm | 0.52033 | 0.52033 | 0.52033 | 0.0 | 2.07 Output | 0.016952 | 0.016952 | 0.016952 | 0.0 | 0.07 Modify | 0.019831 | 0.019831 | 0.019831 | 0.0 | 0.08 Other | | 1.451 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1928041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928041 -235.08904 -235.08904 116.27184 -122.42272 -10.846025 482.08425 -235.08904 0 1928100 -235.09425 -235.09425 -1.6113024 -2.4233469 2.0269758 -4.4375361 -235.09425 0 1928200 -235.09438 -235.09438 -1.1949207 -0.17006288 -3.5771395 0.16244027 -235.09438 0 1928300 -235.09438 -235.09438 -1.0706269 -1.0099037 -2.6430916 0.44111455 -235.09438 0 1928400 -235.09438 -235.09438 0.0569821 0.11211759 0.045924568 0.012904145 -235.09438 0 1928500 -235.09438 -235.09438 0.0026613265 0.014445547 -0.011403749 0.004942181 -235.09438 0 1928600 -235.09438 -235.09438 -0.00096236712 -0.00068143156 -0.0017289538 -0.00047671599 -235.09438 0 1928700 -235.09438 -235.09438 -0.00026562116 -0.00039830509 -0.00025724064 -0.00014131775 -235.09438 0 1928800 -235.09438 -235.09438 -8.9486045e-05 -9.9405796e-05 -8.4591878e-05 -8.4460462e-05 -235.09438 0 1928900 -235.09438 -235.09438 1.0505318e-08 2.0370318e-09 -4.6625006e-10 2.9945173e-08 -235.09438 0 1928976 -235.09438 -235.09438 -1.1884577e-09 -2.9969252e-09 7.3155142e-11 -6.4160305e-10 -235.09438 0 Loop time of 19.0747 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.089042641 -235.094381452 -235.094381452 Force two-norm initial, final = 1.11158 8.06623e-12 Force max component initial, final = 1.05169 6.54138e-12 Final line search alpha, max atom move = 1 6.54138e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.642 | 16.642 | 16.642 | 0.0 | 87.24 Neigh | 0.87989 | 0.87989 | 0.87989 | 0.0 | 4.61 Comm | 0.44697 | 0.44697 | 0.44697 | 0.0 | 2.34 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.018964 | 0.018964 | 0.018964 | 0.0 | 0.10 Other | | 1.087 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1928976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928976 -234.99926 -234.99926 102.50864 -112.246 -5.8244919 425.59641 -234.99926 0 1929000 -235.00299 -235.00299 -3.1526987 -42.723818 -5.8078262 39.073548 -235.00299 0 1929100 -235.00334 -235.00334 -1.2115717 -1.5004838 -0.75768357 -1.3765475 -235.00334 0 1929200 -235.00336 -235.00336 0.0087474726 0.1751789 -0.11833398 -0.030602508 -235.00336 0 1929300 -235.00336 -235.00336 0.095860419 -0.020355629 -0.21954033 0.52747722 -235.00336 0 1929400 -235.00336 -235.00336 0.40388725 0.54061032 0.33020057 0.34085085 -235.00336 0 1929500 -235.00336 -235.00336 0.0037433951 0.00036630353 -0.0026902464 0.013554128 -235.00336 0 1929600 -235.00336 -235.00336 -0.0003078689 0.00051185383 -0.00070200332 -0.00073345722 -235.00336 0 1929700 -235.00336 -235.00336 -5.7434145e-05 -9.3627741e-05 -6.2795138e-05 -1.5879556e-05 -235.00336 0 1929800 -235.00336 -235.00336 2.2157253e-08 -3.0132716e-08 2.9530204e-08 6.707427e-08 -235.00336 0 1929808 -235.00336 -235.00336 1.7712399e-09 1.6375412e-09 -2.9243221e-10 3.9686108e-09 -235.00336 0 Loop time of 10.1899 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.999263451 -235.003355478 -235.003355478 Force two-norm initial, final = 0.983181 1.40997e-11 Force max component initial, final = 0.928788 8.66015e-12 Final line search alpha, max atom move = 1 8.66015e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6193 | 8.6193 | 8.6193 | 0.0 | 84.59 Neigh | 0.72804 | 0.72804 | 0.72804 | 0.0 | 7.14 Comm | 0.18956 | 0.18956 | 0.18956 | 0.0 | 1.86 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.02 Other | | 0.6502 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929808 -234.92478 -234.92478 85.961701 -96.976826 -2.3948622 357.25679 -234.92478 0 1929900 -234.92759 -234.92759 -3.6676809 0.72552395 -12.373901 0.64533476 -234.92759 0 1930000 -234.92764 -234.92764 0.60224647 0.94252315 -1.1047299 1.9689462 -234.92764 0 1930100 -234.92764 -234.92764 0.38270947 0.29359764 0.94344517 -0.088914389 -234.92764 0 1930200 -234.92764 -234.92764 -0.057514922 -0.045741292 -0.027787392 -0.099016082 -234.92764 0 1930300 -234.92764 -234.92764 -0.039324362 -0.027359342 -0.016659842 -0.073953904 -234.92764 0 1930400 -234.92764 -234.92764 0.075029182 0.022991152 0.046229233 0.15586716 -234.92764 0 1930500 -234.92764 -234.92764 -0.097736106 -0.11758842 -0.074397167 -0.10122273 -234.92764 0 1930600 -234.92764 -234.92764 -0.00012663776 -0.00037017961 -1.1244109e-05 1.5104411e-06 -234.92764 0 1930700 -234.92764 -234.92764 -0.0004976261 -0.00027951648 -0.0002425552 -0.00097080663 -234.92764 0 1930800 -234.92764 -234.92764 -6.8932754e-07 -6.9213322e-06 5.3980529e-06 -5.4470325e-07 -234.92764 0 1930900 -234.92764 -234.92764 8.0531195e-08 -1.7637151e-06 5.3661314e-07 1.4686955e-06 -234.92764 0 1931000 -234.92764 -234.92764 -2.8100759e-08 -1.7521944e-09 6.6907212e-08 -1.4945729e-07 -234.92764 0 1931032 -234.92764 -234.92764 -2.7531112e-10 2.6203044e-08 7.3058071e-09 -3.4334784e-08 -234.92764 0 Loop time of 5.18723 on 1 procs for 1224 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.92478302 -234.927642878 -234.927642878 Force two-norm initial, final = 0.826663 9.79102e-11 Force max component initial, final = 0.779896 7.49493e-11 Final line search alpha, max atom move = 1 7.49493e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6348 | 4.6348 | 4.6348 | 0.0 | 89.35 Neigh | 0.12827 | 0.12827 | 0.12827 | 0.0 | 2.47 Comm | 0.13325 | 0.13325 | 0.13325 | 0.0 | 2.57 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.01 Modify | 0.0025885 | 0.0025885 | 0.0025885 | 0.0 | 0.05 Other | | 0.2877 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1931032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931032 -234.86659 -234.86659 66.988246 -78.553208 -0.8777266 280.39567 -234.86659 0 1931100 -234.86833 -234.86833 -0.6082948 0.5015739 0.34622528 -2.6726836 -234.86833 0 1931200 -234.86836 -234.86836 6.860541 5.0017553 7.8608107 7.719057 -234.86836 0 1931300 -234.86836 -234.86836 0.084330057 0.11413641 0.16185512 -0.023001366 -234.86836 0 1931400 -234.86836 -234.86836 0.024087232 0.29274484 -0.09692014 -0.123563 -234.86836 0 1931500 -234.86836 -234.86836 0.023958891 0.050295446 0.028011856 -0.0064306276 -234.86836 0 1931600 -234.86836 -234.86836 -0.00063409442 -0.0009430724 0.00061823664 -0.0015774475 -234.86836 0 1931700 -234.86836 -234.86836 -1.5549521e-07 -4.1309202e-06 -7.0288175e-06 1.0693252e-05 -234.86836 0 1931800 -234.86836 -234.86836 -3.6695537e-07 -4.949296e-07 -2.5649726e-07 -3.4943925e-07 -234.86836 0 1931900 -234.86836 -234.86836 1.1609645e-08 5.6162379e-10 3.2526526e-08 1.7407866e-09 -234.86836 0 1931904 -234.86836 -234.86836 -4.8912886e-09 -4.5096823e-09 -3.025452e-09 -7.1387314e-09 -234.86836 0 Loop time of 5.3777 on 1 procs for 872 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.866588668 -234.868355994 -234.868355994 Force two-norm initial, final = 0.650222 2.14955e-11 Force max component initial, final = 0.612273 1.55876e-11 Final line search alpha, max atom move = 1 1.55876e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8072 | 4.8072 | 4.8072 | 0.0 | 89.39 Neigh | 0.13702 | 0.13702 | 0.13702 | 0.0 | 2.55 Comm | 0.098051 | 0.098051 | 0.098051 | 0.0 | 1.82 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.01 Modify | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 0.04 Other | | 0.3331 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1931904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931904 -234.82523 -234.82523 47.374882 -57.134558 -0.19877533 199.45798 -234.82523 0 1932000 -234.82612 -234.82612 1.1726161 -0.54181912 1.1968759 2.8627915 -234.82612 0 1932100 -234.82613 -234.82613 -0.53696895 0.59799278 0.045216429 -2.254116 -234.82613 0 1932200 -234.82613 -234.82613 -0.065008321 0.27767238 -0.22203513 -0.25066221 -234.82613 0 1932300 -234.82613 -234.82613 0.17267035 0.35666718 0.13525945 0.026084406 -234.82613 0 1932400 -234.82613 -234.82613 -0.04080902 -0.034378008 -0.051534491 -0.036514561 -234.82613 0 1932500 -234.82613 -234.82613 0.0061412253 0.029549036 0.0031450726 -0.014270433 -234.82613 0 1932600 -234.82613 -234.82613 0.00020475875 -0.024818003 -0.0016255987 0.027057878 -234.82613 0 1932700 -234.82613 -234.82613 4.9165576e-05 -0.00014719365 -0.00014916806 0.00044385844 -234.82613 0 1932800 -234.82613 -234.82613 5.2361978e-06 9.6662728e-06 9.2578714e-06 -3.2155509e-06 -234.82613 0 1932900 -234.82613 -234.82613 5.4518817e-09 1.8161882e-09 6.600271e-09 7.9391859e-09 -234.82613 0 1932954 -234.82613 -234.82613 3.2531776e-09 1.8544676e-09 4.431352e-09 3.4737132e-09 -234.82613 0 Loop time of 16.9843 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.825231104 -234.826134129 -234.826134129 Force two-norm initial, final = 0.463352 1.53243e-11 Force max component initial, final = 0.435631 9.67956e-12 Final line search alpha, max atom move = 1 9.67956e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.588 | 15.588 | 15.588 | 0.0 | 91.78 Neigh | 0.2159 | 0.2159 | 0.2159 | 0.0 | 1.27 Comm | 0.3705 | 0.3705 | 0.3705 | 0.0 | 2.18 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.0026734 | 0.0026734 | 0.0026734 | 0.0 | 0.02 Other | | 0.8063 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1932954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932954 -234.80098 -234.80098 27.517829 -33.959558 0.18614169 116.3269 -234.80098 0 1933000 -234.80128 -234.80128 1.298069 3.2371716 -0.27662523 0.93366057 -234.80128 0 1933100 -234.8013 -234.8013 -0.40388839 0.86008065 -0.82041111 -1.2513347 -234.8013 0 1933200 -234.8013 -234.8013 1.1607469 0.98333917 0.93126848 1.5676332 -234.8013 0 1933300 -234.8013 -234.8013 -0.085682063 -0.073440943 -0.18832979 0.004724545 -234.8013 0 1933400 -234.8013 -234.8013 0.011358484 0.062754633 0.025310803 -0.053989983 -234.8013 0 1933500 -234.8013 -234.8013 -0.0070100927 -0.0031836115 0.0086556266 -0.026502293 -234.8013 0 1933592 -234.8013 -234.8013 -0.01305061 -0.016148318 -0.013881155 -0.0091223583 -234.8013 0 Loop time of 12.6828 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.800982408 -234.801301574 -234.801301574 Force two-norm initial, final = 0.270827 5.94152e-05 Force max component initial, final = 0.254106 3.52791e-05 Final line search alpha, max atom move = 1 3.52791e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 89.17 Neigh | 0.36683 | 0.36683 | 0.36683 | 0.0 | 2.89 Comm | 0.33937 | 0.33937 | 0.33937 | 0.0 | 2.68 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.01 Other | | 0.6656 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1933592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933592 -234.79398 -234.79398 8.2010915 -9.9276849 0.46162617 34.069333 -234.79398 0 1933600 -234.79401 -234.79401 -14.972002 -13.998637 -10.96738 -19.94999 -234.79401 0 1933700 -234.79402 -234.79402 0.073639408 -0.42657311 0.18734289 0.46014845 -234.79402 0 1933800 -234.79402 -234.79402 0.82156512 0.10688527 1.3950136 0.9627965 -234.79402 0 1933900 -234.79402 -234.79402 -0.0033356302 -0.011676253 0.0080060407 -0.0063366784 -234.79402 0 1934000 -234.79402 -234.79402 4.6227555e-05 -5.7873096e-05 0.00023967102 -4.3115263e-05 -234.79402 0 1934100 -234.79402 -234.79402 2.3096363e-07 7.9730645e-08 1.832188e-07 4.2994145e-07 -234.79402 0 1934200 -234.79402 -234.79402 2.284201e-09 3.1718525e-08 -1.7350718e-08 -7.5152041e-09 -234.79402 0 1934300 -234.79402 -234.79402 -5.3674169e-09 -6.5636072e-08 3.9427136e-08 1.0106685e-08 -234.79402 0 1934360 -234.79402 -234.79402 -4.2939429e-09 -4.591386e-09 -6.3440814e-09 -1.9463614e-09 -234.79402 0 Loop time of 14.9069 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.793984488 -234.794023089 -234.794023089 Force two-norm initial, final = 0.0800171 2.6057e-11 Force max component initial, final = 0.0744284 1.38597e-11 Final line search alpha, max atom move = 1 1.38597e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.914 | 13.914 | 13.914 | 0.0 | 93.34 Neigh | 0.085198 | 0.085198 | 0.085198 | 0.0 | 0.57 Comm | 0.22738 | 0.22738 | 0.22738 | 0.0 | 1.53 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 0.6777 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934360 -234.8043 -234.8043 -11.361372 13.96092 0.14047733 -48.185514 -234.8043 0 1934400 -234.80436 -234.80436 0.14453706 0.20451008 0.089289429 0.13981166 -234.80436 0 1934500 -234.80437 -234.80437 0.61346449 1.0355578 0.26692235 0.53791334 -234.80437 0 1934600 -234.80437 -234.80437 0.043317889 -0.012110979 0.072092592 0.069972054 -234.80437 0 1934700 -234.80437 -234.80437 0.011709917 -0.030182809 0.065796205 -0.00048364656 -234.80437 0 1934800 -234.80437 -234.80437 -0.0025599712 -0.013139761 -0.011641893 0.01710174 -234.80437 0 1934900 -234.80437 -234.80437 -1.995368e-05 -6.3616457e-05 -2.9215171e-05 3.2970588e-05 -234.80437 0 1935000 -234.80437 -234.80437 1.0641151e-05 1.0750919e-05 1.2005969e-05 9.1665648e-06 -234.80437 0 1935100 -234.80437 -234.80437 -2.9751072e-08 8.8481364e-07 -8.4257404e-07 -1.3149281e-07 -234.80437 0 1935200 -234.80437 -234.80437 8.6764658e-08 1.2537142e-07 1.2476101e-08 1.2244645e-07 -234.80437 0 1935293 -234.80437 -234.80437 1.2184654e-09 1.6132524e-09 1.0672418e-09 9.7490192e-10 -234.80437 0 Loop time of 18.163 on 1 procs for 933 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.804300875 -234.804365733 -234.804365733 Force two-norm initial, final = 0.112512 4.97557e-12 Force max component initial, final = 0.10527 3.52425e-12 Final line search alpha, max atom move = 1 3.52425e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.589 | 16.589 | 16.589 | 0.0 | 91.33 Neigh | 0.1749 | 0.1749 | 0.1749 | 0.0 | 0.96 Comm | 0.33914 | 0.33914 | 0.33914 | 0.0 | 1.87 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0026417 | 0.0026417 | 0.0026417 | 0.0 | 0.01 Other | | 1.057 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1935293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935293 -234.83187 -234.83187 -30.507812 36.808897 -0.24896246 -128.08337 -234.83187 0 1935300 -234.83213 -234.83213 8.5829612 11.325979 3.864564 10.558341 -234.83213 0 1935400 -234.83226 -234.83226 0.47490326 0.80452025 0.45354009 0.16664943 -234.83226 0 1935500 -234.83226 -234.83226 -0.036199044 -0.065250192 0.30647368 -0.34982062 -234.83226 0 1935600 -234.83226 -234.83226 0.14876639 0.16754019 -0.12023059 0.39898957 -234.83226 0 1935700 -234.83226 -234.83226 -0.0035964419 -0.0015228665 -0.0035704057 -0.0056960535 -234.83226 0 1935800 -234.83226 -234.83226 1.1492688e-05 0.00025289457 -0.00039260363 0.00017418713 -234.83226 0 1935900 -234.83226 -234.83226 1.3892036e-05 1.850696e-05 3.2401871e-05 -9.2327227e-06 -234.83226 0 1936000 -234.83226 -234.83226 -4.1238774e-09 2.2792518e-08 -2.6081415e-08 -9.0827358e-09 -234.83226 0 1936100 -234.83226 -234.83226 -1.7733956e-08 -2.6946157e-08 1.1243986e-08 -3.7499695e-08 -234.83226 0 1936155 -234.83226 -234.83226 1.0428552e-09 1.1587172e-09 9.1493519e-10 1.0549131e-09 -234.83226 0 Loop time of 16.8934 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.831867722 -234.832260787 -234.832260787 Force two-norm initial, final = 0.297727 5.8871e-12 Force max component initial, final = 0.27981 2.53096e-12 Final line search alpha, max atom move = 1 2.53096e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.323 | 15.323 | 15.323 | 0.0 | 90.71 Neigh | 0.34523 | 0.34523 | 0.34523 | 0.0 | 2.04 Comm | 0.29905 | 0.29905 | 0.29905 | 0.0 | 1.77 Output | 0.016773 | 0.016773 | 0.016773 | 0.0 | 0.10 Modify | 0.0023441 | 0.0023441 | 0.0023441 | 0.0 | 0.01 Other | | 0.9067 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 1936155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936155 -234.8765 -234.8765 -48.970638 58.158334 0.16445452 -205.2347 -234.8765 0 1936200 -234.87746 -234.87746 -1.8559979 -3.681247 -10.014806 8.128059 -234.87746 0 1936300 -234.8775 -234.8775 0.0032524423 0.23689483 -0.015144759 -0.21199274 -234.8775 0 1936400 -234.8775 -234.8775 0.16895173 0.090056763 -0.13595554 0.55275396 -234.8775 0 1936500 -234.8775 -234.8775 -0.041083156 -0.26880666 -0.13832108 0.28387827 -234.8775 0 1936600 -234.8775 -234.8775 0.0012767971 0.0036018076 0.01186732 -0.011638736 -234.8775 0 1936700 -234.8775 -234.8775 -0.0003565539 -6.4561767e-05 -0.00060455322 -0.0004005467 -234.8775 0 1936800 -234.8775 -234.8775 5.7140687e-07 -6.3566276e-06 -1.5820083e-05 2.3890931e-05 -234.8775 0 1936861 -234.8775 -234.8775 7.4118981e-09 -1.9876694e-07 2.3717839e-07 -1.6175759e-08 -234.8775 0 Loop time of 14.1706 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.8764951 -234.877500606 -234.877500606 Force two-norm initial, final = 0.476385 2.18408e-09 Force max component initial, final = 0.448307 5.18017e-10 Final line search alpha, max atom move = 0.5 2.59009e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.659 | 12.659 | 12.659 | 0.0 | 89.33 Neigh | 0.48155 | 0.48155 | 0.48155 | 0.0 | 3.40 Comm | 0.35172 | 0.35172 | 0.35172 | 0.0 | 2.48 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.018296 | 0.018296 | 0.018296 | 0.0 | 0.13 Other | | 0.6601 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 1936861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936861 -234.93786 -234.93786 -67.177662 76.669878 1.1343015 -279.33717 -234.93786 0 1936900 -234.9396 -234.9396 5.273822 17.911707 -0.038230098 -2.0520114 -234.9396 0 1937000 -234.93972 -234.93972 0.62433861 0.086919172 1.1159764 0.67012023 -234.93972 0 1937100 -234.93973 -234.93973 0.19532009 0.11533229 -0.09272831 0.5633563 -234.93973 0 1937200 -234.93973 -234.93973 -0.17686792 -0.090251061 -0.1336365 -0.30671619 -234.93973 0 1937300 -234.93973 -234.93973 0.017156725 -0.069505584 0.13710593 -0.016130177 -234.93973 0 1937400 -234.93973 -234.93973 -0.0031882246 -0.0064697441 -0.0055059827 0.002411053 -234.93973 0 1937500 -234.93973 -234.93973 -5.1461571e-05 0.00014260479 1.8572503e-05 -0.00031556201 -234.93973 0 1937532 -234.93973 -234.93973 -3.5484733e-05 -5.275931e-05 -1.6148799e-05 -3.7546089e-05 -234.93973 0 Loop time of 13.6188 on 1 procs for 671 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.937856586 -234.939726166 -234.939726166 Force two-norm initial, final = 0.646779 1.55999e-07 Force max component initial, final = 0.610072 1.1519e-07 Final line search alpha, max atom move = 1 1.1519e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 87.75 Neigh | 0.63398 | 0.63398 | 0.63398 | 0.0 | 4.66 Comm | 0.4238 | 0.4238 | 0.4238 | 0.0 | 3.11 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.13 Other | | 0.5912 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1937532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937532 -235.01529 -235.01529 -82.941002 93.508046 2.7776899 -345.10874 -235.01529 0 1937600 -235.01815 -235.01815 1.6324336 0.54836878 2.4418391 1.9070928 -235.01815 0 1937700 -235.01821 -235.01821 -1.5274923 -0.95538785 -1.8240308 -1.8030581 -235.01821 0 1937800 -235.01821 -235.01821 -0.6000807 -0.36442311 -0.81733719 -0.61848179 -235.01821 0 1937900 -235.01821 -235.01821 0.058232205 -0.37327745 0.36499369 0.18298037 -235.01821 0 1938000 -235.01821 -235.01821 -0.024091331 -0.065393792 0.00093819186 -0.007818392 -235.01821 0 1938100 -235.01821 -235.01821 0.0024777724 -0.022024879 -0.012605133 0.042063328 -235.01821 0 1938200 -235.01821 -235.01821 0.00079330099 -0.015028913 -0.0056946319 0.023103448 -235.01821 0 1938300 -235.01821 -235.01821 0.00031248452 0.00083452131 -0.0005062759 0.00060920814 -235.01821 0 1938400 -235.01821 -235.01821 1.7116729e-05 -5.0235967e-05 -0.00016448818 0.00026607433 -235.01821 0 1938500 -235.01821 -235.01821 4.1763476e-07 2.6500834e-06 2.513164e-06 -3.9103431e-06 -235.01821 0 1938600 -235.01821 -235.01821 -1.4442003e-07 -1.0865324e-07 -2.6029786e-07 -6.4309001e-08 -235.01821 0 1938700 -235.01821 -235.01821 -1.1018128e-09 -1.3553707e-09 -2.559247e-09 6.0917926e-10 -235.01821 0 1938721 -235.01821 -235.01821 -3.530031e-09 -9.2744288e-09 -5.5843331e-09 4.268669e-09 -235.01821 0 Loop time of 23.704 on 1 procs for 1189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.015292893 -235.018212111 -235.018212111 Force two-norm initial, final = 0.798505 2.57104e-11 Force max component initial, final = 0.753547 2.02427e-11 Final line search alpha, max atom move = 1 2.02427e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.109 | 21.109 | 21.109 | 0.0 | 89.05 Neigh | 0.64922 | 0.64922 | 0.64922 | 0.0 | 2.74 Comm | 0.48175 | 0.48175 | 0.48175 | 0.0 | 2.03 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.00 Modify | 0.0033445 | 0.0033445 | 0.0033445 | 0.0 | 0.01 Other | | 1.46 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938721 -235.10767 -235.10767 -97.319378 105.67745 5.8667423 -403.50232 -235.10767 0 1938800 -235.11171 -235.11171 -0.29297339 5.3889126 -4.597683 -1.6701498 -235.11171 0 1938900 -235.11174 -235.11174 0.43909409 0.078760796 -1.1641389 2.4026604 -235.11174 0 1939000 -235.11174 -235.11174 -0.015654021 0.07688051 0.25688306 -0.38072563 -235.11174 0 1939100 -235.11174 -235.11174 0.20009644 0.20411854 0.13690032 0.25927046 -235.11174 0 1939200 -235.11174 -235.11174 0.061261836 0.055299747 0.099972244 0.028513517 -235.11174 0 1939300 -235.11174 -235.11174 -0.0038040442 -0.0045846272 -0.0037591143 -0.0030683912 -235.11174 0 1939400 -235.11174 -235.11174 6.8066271e-05 0.00028658201 0.00063658821 -0.0007189714 -235.11174 0 1939500 -235.11174 -235.11174 -0.00021719507 -0.00026423304 -0.00015894847 -0.00022840369 -235.11174 0 1939600 -235.11174 -235.11174 1.0166436e-07 9.8231419e-08 1.1636839e-07 9.039328e-08 -235.11174 0 1939700 -235.11174 -235.11174 -1.4163763e-09 -3.1544442e-09 -1.0776052e-09 -1.7079476e-11 -235.11174 0 1939708 -235.11174 -235.11174 4.2654871e-10 -4.2064817e-10 9.7509841e-10 7.251959e-10 -235.11174 0 Loop time of 19.6273 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.107669085 -235.11174127 -235.11174127 Force two-norm initial, final = 0.931706 3.60376e-12 Force max component initial, final = 0.880803 2.128e-12 Final line search alpha, max atom move = 1 2.128e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 89.32 Neigh | 0.573 | 0.573 | 0.573 | 0.0 | 2.92 Comm | 0.38587 | 0.38587 | 0.38587 | 0.0 | 1.97 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.035192 | 0.035192 | 0.035192 | 0.0 | 0.18 Other | | 1.101 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1939708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939708 -235.21315 -235.21315 -109.03619 112.40379 10.307675 -449.82003 -235.21315 0 1939800 -235.21828 -235.21828 7.3693179 4.3706161 -1.6571911 19.394529 -235.21828 0 1939900 -235.21834 -235.21834 0.77953319 1.5882171 -0.30167351 1.052056 -235.21834 0 1940000 -235.21834 -235.21834 0.044569551 -0.33094313 -0.075764354 0.54041613 -235.21834 0 1940100 -235.21834 -235.21834 0.25590712 0.37375935 0.027379778 0.36658223 -235.21834 0 1940200 -235.21834 -235.21834 0.20980491 0.041840026 0.39776828 0.18980641 -235.21834 0 1940300 -235.21834 -235.21834 0.24964385 0.1865061 0.50793516 0.054490287 -235.21834 0 1940400 -235.21834 -235.21834 0.12708829 0.10109661 0.19230465 0.087863607 -235.21834 0 1940500 -235.21834 -235.21834 -0.045907666 -0.086059606 0.050768101 -0.10243149 -235.21834 0 1940600 -235.21834 -235.21834 -0.05565929 -0.014140057 -0.11307306 -0.039764754 -235.21834 0 1940700 -235.21834 -235.21834 -0.015339262 0.013235033 -0.035132999 -0.024119819 -235.21834 0 1940800 -235.21834 -235.21834 0.0041862105 0.0045474988 0.0037118671 0.0042992655 -235.21834 0 1940900 -235.21834 -235.21834 2.3245331e-06 4.3461928e-05 -5.5856925e-05 1.9368596e-05 -235.21834 0 1941000 -235.21834 -235.21834 -2.7535349e-08 -2.5930726e-08 -2.794366e-08 -2.8731663e-08 -235.21834 0 1941050 -235.21834 -235.21834 -2.7137862e-08 -4.2968718e-08 -2.268389e-08 -1.5760977e-08 -235.21834 0 Loop time of 26.7021 on 1 procs for 1342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213151046 -235.218341484 -235.218341484 Force two-norm initial, final = 1.03611 1.14908e-10 Force max component initial, final = 0.981593 9.37159e-11 Final line search alpha, max atom move = 1 9.37159e-11 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.037 | 24.037 | 24.037 | 0.0 | 90.02 Neigh | 0.6997 | 0.6997 | 0.6997 | 0.0 | 2.62 Comm | 0.62326 | 0.62326 | 0.62326 | 0.0 | 2.33 Output | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.00 Modify | 0.02013 | 0.02013 | 0.02013 | 0.0 | 0.08 Other | | 1.321 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941050 -235.32887 -235.32887 -117.28394 112.67064 17.78996 -482.31242 -235.32887 0 1941100 -235.33471 -235.33471 -15.869294 -7.9300806 -6.0118431 -33.665957 -235.33471 0 1941200 -235.33499 -235.33499 -0.58734407 -0.90670436 0.22380142 -1.0791293 -235.33499 0 1941300 -235.33499 -235.33499 0.18842181 -0.24616703 1.1229584 -0.31152591 -235.33499 0 1941400 -235.33499 -235.33499 0.043178376 -0.019058562 -0.43945196 0.58804565 -235.33499 0 1941500 -235.33499 -235.33499 -0.1108988 -0.28149033 -0.016613501 -0.034592583 -235.33499 0 1941600 -235.33499 -235.33499 -0.010468532 0.0046375662 0.011337673 -0.047380836 -235.33499 0 1941700 -235.33499 -235.33499 0.041419538 0.037665369 0.016852429 0.069740816 -235.33499 0 1941800 -235.33499 -235.33499 0.00021199453 0.0088153921 -0.0059327929 -0.0022466156 -235.33499 0 1941900 -235.33499 -235.33499 2.0850585e-07 -6.2675627e-06 7.0526692e-06 -1.5958898e-07 -235.33499 0 1942000 -235.33499 -235.33499 3.0433832e-07 3.3454466e-07 3.5547761e-07 2.2299269e-07 -235.33499 0 1942100 -235.33499 -235.33499 1.2199794e-08 9.1099665e-09 9.8262101e-09 1.7663205e-08 -235.33499 0 1942149 -235.33499 -235.33499 1.324657e-09 4.3798016e-09 3.1587578e-10 -7.2170625e-10 -235.33499 0 Loop time of 22.0855 on 1 procs for 1099 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328872607 -235.334989595 -235.334989595 Force two-norm initial, final = 1.10754 2.96892e-11 Force max component initial, final = 1.05212 9.54867e-12 Final line search alpha, max atom move = 1 9.54867e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.441 | 19.441 | 19.441 | 0.0 | 88.03 Neigh | 0.75616 | 0.75616 | 0.75616 | 0.0 | 3.42 Comm | 0.47854 | 0.47854 | 0.47854 | 0.0 | 2.17 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.035502 | 0.035502 | 0.035502 | 0.0 | 0.16 Other | | 1.374 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942149 -235.45064 -235.45064 -120.61976 104.58128 27.834431 -494.27499 -235.45064 0 1942200 -235.45696 -235.45696 19.085425 69.405069 -26.528627 14.379833 -235.45696 0 1942300 -235.45723 -235.45723 -1.2334582 -0.66175394 -0.70466271 -2.3339579 -235.45723 0 1942400 -235.45723 -235.45723 0.92516711 0.026929704 1.0590499 1.6895217 -235.45723 0 1942500 -235.45723 -235.45723 -0.28056038 -0.061857354 -0.50042819 -0.2793956 -235.45723 0 1942600 -235.45723 -235.45723 0.17422327 0.34165136 0.22442097 -0.043402516 -235.45723 0 1942700 -235.45723 -235.45723 0.12211027 0.14650276 0.20377645 0.016051583 -235.45723 0 1942800 -235.45723 -235.45723 0.0074155461 0.045032581 0.018552275 -0.041338218 -235.45723 0 1942900 -235.45723 -235.45723 -0.0022944007 -0.012105162 0.018660664 -0.013438704 -235.45723 0 1943000 -235.45723 -235.45723 -0.01026613 0.027178457 -0.01286281 -0.045114037 -235.45723 0 1943100 -235.45723 -235.45723 -0.0026519971 -0.0048457578 -0.00081248316 -0.0022977503 -235.45723 0 1943151 -235.45723 -235.45723 0.0019842228 0.0016457825 -0.0011551436 0.0054620294 -235.45723 0 Loop time of 20.3186 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 = -235.450636554 -235.457233472 -235.457233472 Force two-norm initial, final = 1.13124 1.28585e-05 Force max component initial, final = 1.07781 1.19123e-05 Final line search alpha, max atom move = 1 1.19123e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 88.19 Neigh | 0.88129 | 0.88129 | 0.88129 | 0.0 | 4.34 Comm | 0.46612 | 0.46612 | 0.46612 | 0.0 | 2.29 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.019094 | 0.019094 | 0.019094 | 0.0 | 0.09 Other | | 1.032 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 131 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 : 1943151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943151 -235.57263 -235.57263 -119.3083 86.396978 40.468365 -484.79024 -235.57263 0 1943200 -235.5788 -235.5788 1.5468505 12.629878 -11.117861 3.1285345 -235.5788 0 1943300 -235.5791 -235.5791 0.24393394 0.1389521 -0.34581116 0.93866088 -235.5791 0 1943400 -235.57912 -235.57912 1.6534628 0.39908878 1.4519009 3.1093988 -235.57912 0 1943500 -235.57912 -235.57912 0.45381955 1.0079293 0.56088863 -0.20735927 -235.57912 0 1943600 -235.57912 -235.57912 0.14498531 0.11730649 0.35510914 -0.037459702 -235.57912 0 1943700 -235.57912 -235.57912 -0.007334079 -0.066072257 -0.029843676 0.073913695 -235.57912 0 1943800 -235.57912 -235.57912 -0.0062061432 0.014048551 -0.016436575 -0.016230406 -235.57912 0 1943900 -235.57912 -235.57912 -0.0052688636 0.0017091728 -0.0055545644 -0.011961199 -235.57912 0 1944000 -235.57912 -235.57912 -0.00059914751 -0.0007630373 -0.00057754713 -0.0004568581 -235.57912 0 1944100 -235.57912 -235.57912 -4.867103e-07 -3.3322557e-06 4.0172864e-06 -2.1451617e-06 -235.57912 0 1944200 -235.57912 -235.57912 -5.3410451e-08 5.8375195e-08 -2.8407836e-07 6.5471813e-08 -235.57912 0 1944300 -235.57912 -235.57912 2.0196051e-08 6.5170395e-09 4.5101771e-08 8.9693415e-09 -235.57912 0 1944400 -235.57912 -235.57912 -2.8607689e-09 -1.7727051e-09 -2.388173e-09 -4.4214284e-09 -235.57912 0 1944460 -235.57912 -235.57912 3.077427e-10 1.4163285e-10 2.8904002e-09 -2.108805e-09 -235.57912 0 Loop time of 26.4084 on 1 procs for 1309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.572631138 -235.579118022 -235.579118022 Force two-norm initial, final = 1.10502 7.95546e-12 Force max component initial, final = 1.05674 6.29843e-12 Final line search alpha, max atom move = 1 6.29843e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.406 | 23.406 | 23.406 | 0.0 | 88.63 Neigh | 0.97196 | 0.97196 | 0.97196 | 0.0 | 3.68 Comm | 0.51554 | 0.51554 | 0.51554 | 0.0 | 1.95 Output | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.00 Modify | 0.020231 | 0.020231 | 0.020231 | 0.0 | 0.08 Other | | 1.494 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 127 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 : 1944460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944460 -235.68755 -235.68755 -110.46811 57.512617 57.002185 -445.91913 -235.68755 0 1944500 -235.69276 -235.69276 2.970177 -0.33889557 2.2811297 6.968297 -235.69276 0 1944600 -235.69317 -235.69317 -1.6440389 -2.0585078 -1.0075593 -1.8660495 -235.69317 0 1944700 -235.69318 -235.69318 -0.28496362 0.13398132 -1.5653545 0.57648232 -235.69318 0 1944800 -235.69318 -235.69318 -0.11391176 -0.08682553 -0.10639118 -0.14851856 -235.69318 0 1944900 -235.69318 -235.69318 0.021529299 -0.057964953 -0.0086765292 0.13122938 -235.69318 0 1945000 -235.69318 -235.69318 0.010408925 0.018750997 0.034791186 -0.022315408 -235.69318 0 1945100 -235.69318 -235.69318 -0.014964286 -0.023313812 -0.022412587 0.00083354284 -235.69318 0 1945200 -235.69318 -235.69318 0.00021884495 0.0016029549 0.00076586786 -0.0017122879 -235.69318 0 1945300 -235.69318 -235.69318 -8.7429977e-06 -6.0440586e-05 4.9124482e-05 -1.491289e-05 -235.69318 0 1945324 -235.69318 -235.69318 -0.00030248291 -0.00043221505 -0.00016526087 -0.0003099728 -235.69318 0 Loop time of 17.5234 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.6875535 -235.693184892 -235.693184892 Force two-norm initial, final = 1.01411 1.21842e-06 Force max component initial, final = 0.971666 9.41345e-07 Final line search alpha, max atom move = 1 9.41345e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.297 | 15.297 | 15.297 | 0.0 | 87.30 Neigh | 0.87802 | 0.87802 | 0.87802 | 0.0 | 5.01 Comm | 0.52246 | 0.52246 | 0.52246 | 0.0 | 2.98 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.038984 | 0.038984 | 0.038984 | 0.0 | 0.22 Other | | 0.786 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1945324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945324 -235.78705 -235.78705 -94.636212 18.844619 75.824688 -378.57794 -235.78705 0 1945400 -235.79113 -235.79113 10.84923 4.6609363 15.967344 11.919408 -235.79113 0 1945500 -235.79119 -235.79119 0.3384316 2.3754289 0.21155576 -1.5716898 -235.79119 0 1945600 -235.79119 -235.79119 0.55371726 0.029815617 0.63539253 0.99594362 -235.79119 0 1945700 -235.79119 -235.79119 -0.25360411 -0.65300112 0.27023853 -0.37804973 -235.79119 0 1945800 -235.79119 -235.79119 0.013047497 -0.038131441 0.30767905 -0.23040512 -235.79119 0 1945900 -235.79119 -235.79119 0.044434704 0.0653249 0.014501643 0.053477569 -235.79119 0 1946000 -235.79119 -235.79119 0.037209199 0.016737995 0.035386507 0.059503094 -235.79119 0 1946100 -235.79119 -235.79119 0.005049206 0.0066186902 -0.00056385893 0.0090927867 -235.79119 0 1946124 -235.79119 -235.79119 0.011558081 0.012425498 0.02462511 -0.0023763643 -235.79119 0 Loop time of 16.2377 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.787049575 -235.791189086 -235.791189086 Force two-norm initial, final = 0.86506 6.38501e-05 Force max component initial, final = 0.824668 5.36242e-05 Final line search alpha, max atom move = 1 5.36242e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.259 | 14.259 | 14.259 | 0.0 | 87.81 Neigh | 0.75149 | 0.75149 | 0.75149 | 0.0 | 4.63 Comm | 0.30621 | 0.30621 | 0.30621 | 0.0 | 1.89 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.034747 | 0.034747 | 0.034747 | 0.0 | 0.21 Other | | 0.8858 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946124 -235.863 -235.863 -72.369994 -27.487426 95.654886 -285.27744 -235.863 0 1946200 -235.86532 -235.86532 -5.2753824 -4.2348041 -3.1717843 -8.4195589 -235.86532 0 1946300 -235.86538 -235.86538 0.25869707 1.3074616 -2.3192811 1.7879107 -235.86538 0 1946400 -235.86539 -235.86539 -0.38482132 3.8505396 -3.6436697 -1.3613338 -235.86539 0 1946500 -235.86539 -235.86539 -0.055718687 -0.14201317 -0.58415753 0.55901464 -235.86539 0 1946600 -235.8654 -235.8654 -0.19842416 0.08124626 -0.20409374 -0.47242501 -235.8654 0 1946700 -235.8654 -235.8654 0.024679413 0.037226411 -0.00088529336 0.037697122 -235.8654 0 1946800 -235.8654 -235.8654 -0.012263086 -0.028485707 0.00010871185 -0.0084122622 -235.8654 0 1946900 -235.8654 -235.8654 -0.00025218369 -0.0010030745 -0.0032076978 0.0034542212 -235.8654 0 1947000 -235.8654 -235.8654 -5.031257e-08 -1.4282656e-06 1.3284849e-06 -5.1157023e-08 -235.8654 0 1947100 -235.8654 -235.8654 1.372376e-07 1.2228635e-07 1.7085091e-07 1.1857553e-07 -235.8654 0 1947200 -235.8654 -235.8654 5.113304e-09 3.4948261e-10 9.0216704e-09 5.9687589e-09 -235.8654 0 1947260 -235.8654 -235.8654 1.0701997e-09 -4.8317301e-10 2.2531862e-10 3.4684536e-09 -235.8654 0 Loop time of 22.9504 on 1 procs for 1136 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.863002441 -235.865395356 -235.865395356 Force two-norm initial, final = 0.675098 8.6796e-12 Force max component initial, final = 0.621269 7.55456e-12 Final line search alpha, max atom move = 1 7.55456e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.48 | 20.48 | 20.48 | 0.0 | 89.23 Neigh | 0.83189 | 0.83189 | 0.83189 | 0.0 | 3.62 Comm | 0.42434 | 0.42434 | 0.42434 | 0.0 | 1.85 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.00 Modify | 0.0034745 | 0.0034745 | 0.0034745 | 0.0 | 0.02 Other | | 1.211 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947260 -235.90947 -235.90947 -44.98111 -76.785263 114.28563 -172.4437 -235.90947 0 1947300 -235.91035 -235.91035 2.223989 3.7814209 3.9476518 -1.0571059 -235.91035 0 1947400 -235.9104 -235.9104 0.56987534 -0.51263629 1.6378627 0.58439959 -235.9104 0 1947500 -235.9104 -235.9104 -0.031668254 -0.44284657 -0.44818284 0.79602466 -235.9104 0 1947600 -235.9104 -235.9104 0.24792302 -0.0075731181 0.66372648 0.087615705 -235.9104 0 1947700 -235.9104 -235.9104 -0.10563004 -0.23090292 -0.0099614245 -0.076025767 -235.9104 0 1947800 -235.9104 -235.9104 0.25060459 0.41400862 0.21993684 0.11786832 -235.9104 0 1947900 -235.9104 -235.9104 0.022614005 -0.0032462428 0.091488555 -0.020400299 -235.9104 0 1948000 -235.9104 -235.9104 -0.00031456308 -0.0074999601 -0.0045119717 0.011068243 -235.9104 0 1948100 -235.9104 -235.9104 -1.9780457e-06 -3.35403e-06 -5.8119834e-06 3.2318764e-06 -235.9104 0 1948200 -235.9104 -235.9104 -2.0058626e-08 9.2275662e-09 2.0322315e-08 -8.9725759e-08 -235.9104 0 1948300 -235.9104 -235.9104 9.0029168e-11 -1.1123382e-09 1.0194868e-10 1.280477e-09 -235.9104 0 1948325 -235.9104 -235.9104 -1.2813396e-09 -1.7119255e-09 -3.8334315e-10 -1.7487502e-09 -235.9104 0 Loop time of 20.9417 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.909473667 -235.910397476 -235.910397476 Force two-norm initial, final = 0.489406 6.30765e-12 Force max component initial, final = 0.375472 3.80799e-12 Final line search alpha, max atom move = 1 3.80799e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.93 | 18.93 | 18.93 | 0.0 | 90.40 Neigh | 0.33861 | 0.33861 | 0.33861 | 0.0 | 1.62 Comm | 0.56819 | 0.56819 | 0.56819 | 0.0 | 2.71 Output | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.00 Modify | 0.0028751 | 0.0028751 | 0.0028751 | 0.0 | 0.01 Other | | 1.101 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948325 -235.92441 -235.92441 -14.579138 -121.67927 131.10797 -53.166112 -235.92441 0 1948400 -235.92458 -235.92458 -0.48782089 -0.69005121 -0.017818709 -0.75559276 -235.92458 0 1948500 -235.92459 -235.92459 -0.29153286 -1.5452386 -0.0099311926 0.68057122 -235.92459 0 1948600 -235.92459 -235.92459 0.33476833 0.23385171 0.31258782 0.45786545 -235.92459 0 1948700 -235.92459 -235.92459 -0.3660524 -0.59528813 -0.24834349 -0.25452557 -235.92459 0 1948800 -235.92459 -235.92459 -0.00025722934 -0.0027919109 0.00048527439 0.0015349485 -235.92459 0 1948900 -235.92459 -235.92459 -0.00020280736 0.00033207328 -0.00059941372 -0.00034108165 -235.92459 0 1949000 -235.92459 -235.92459 -8.4049871e-06 -1.0532983e-05 1.2388415e-06 -1.5920819e-05 -235.92459 0 1949100 -235.92459 -235.92459 6.841421e-08 1.6654758e-07 6.6532994e-08 -2.7837948e-08 -235.92459 0 1949200 -235.92459 -235.92459 2.216844e-09 1.9838747e-09 3.0812856e-09 1.5853718e-09 -235.92459 0 1949273 -235.92459 -235.92459 -5.6185569e-10 -3.5449171e-11 -4.7712714e-10 -1.1729908e-09 -235.92459 0 Loop time of 18.417 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.924413791 -235.92458706 -235.92458706 Force two-norm initial, final = 0.407635 5.06843e-12 Force max component initial, final = 0.285437 2.5538e-12 Final line search alpha, max atom move = 1 2.5538e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.726 | 16.726 | 16.726 | 0.0 | 90.82 Neigh | 0.21027 | 0.21027 | 0.21027 | 0.0 | 1.14 Comm | 0.27462 | 0.27462 | 0.27462 | 0.0 | 1.49 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.01 Other | | 1.203 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949273 -235.91041 -235.91041 13.503423 -157.31384 141.3859 56.43821 -235.91041 0 1949300 -235.9106 -235.9106 -1.2436972 -2.6717069 -3.7168015 2.6574169 -235.9106 0 1949400 -235.91061 -235.91061 -0.67651866 -0.74048013 0.14820786 -1.4372837 -235.91061 0 1949500 -235.91061 -235.91061 -0.015804417 0.079621327 -0.096066887 -0.030967691 -235.91061 0 1949600 -235.91061 -235.91061 0.14041788 0.24957683 -0.0072128925 0.1788897 -235.91061 0 1949700 -235.91061 -235.91061 -0.021366266 -0.015840735 -0.02920637 -0.019051693 -235.91061 0 1949800 -235.91061 -235.91061 0.0057230948 0.0021575668 0.0060274414 0.008984276 -235.91061 0 1949900 -235.91061 -235.91061 0.0013512435 0.0019314732 -0.00036535594 0.0024876132 -235.91061 0 1950000 -235.91061 -235.91061 -0.00014434779 -0.00022946637 -0.00023714361 3.3566606e-05 -235.91061 0 1950100 -235.91061 -235.91061 1.4157856e-09 6.682994e-10 4.7532348e-09 -1.1741773e-09 -235.91061 0 1950200 -235.91061 -235.91061 -7.1676442e-09 -1.361811e-08 -5.7323376e-09 -2.1524849e-09 -235.91061 0 1950227 -235.91061 -235.91061 -7.786053e-11 -5.8145678e-09 -5.7634418e-11 5.6386207e-09 -235.91061 0 Loop time of 18.7085 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.910410581 -235.910613696 -235.910613696 Force two-norm initial, final = 0.477787 2.06948e-11 Force max component initial, final = 0.342478 1.26626e-11 Final line search alpha, max atom move = 1 1.26626e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.877 | 16.877 | 16.877 | 0.0 | 90.21 Neigh | 0.28116 | 0.28116 | 0.28116 | 0.0 | 1.50 Comm | 0.45655 | 0.45655 | 0.45655 | 0.0 | 2.44 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0028424 | 0.0028424 | 0.0028424 | 0.0 | 0.02 Other | | 1.09 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1950227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950227 -235.87385 -235.87385 35.972419 -179.79907 143.83268 143.88364 -235.87385 0 1950300 -235.87453 -235.87453 3.9672811 -13.996961 13.452633 12.446172 -235.87453 0 1950400 -235.87454 -235.87454 -0.081611232 -0.28831499 0.10564444 -0.062163139 -235.87454 0 1950500 -235.87454 -235.87454 0.075742881 -0.26855647 -0.22007146 0.71585657 -235.87454 0 1950600 -235.87454 -235.87454 -0.014309671 -0.0063654797 -0.0039354952 -0.032628039 -235.87454 0 1950700 -235.87454 -235.87454 -0.029023958 -0.03066795 0.0065997857 -0.06300371 -235.87454 0 1950800 -235.87454 -235.87454 0.010338385 0.0060347798 0.013630476 0.0113499 -235.87454 0 1950900 -235.87454 -235.87454 -0.00045227331 -0.0051496808 -0.0050675559 0.0088604168 -235.87454 0 1951000 -235.87454 -235.87454 0.0035227547 0.0058879412 0.0028457054 0.0018346176 -235.87454 0 1951100 -235.87454 -235.87454 -0.00069783361 -0.0043443203 -0.0085084293 0.010759249 -235.87454 0 1951200 -235.87454 -235.87454 0.0019315241 0.00056503894 0.0048318664 0.00039766705 -235.87454 0 1951300 -235.87454 -235.87454 -0.0028641122 -0.0038366304 -0.0065948093 0.0018391031 -235.87454 0 1951400 -235.87454 -235.87454 -2.2675959e-06 -4.7264627e-05 7.0977663e-06 3.3364073e-05 -235.87454 0 1951500 -235.87454 -235.87454 -3.685563e-08 -2.7045653e-09 -8.829327e-08 -1.9569055e-08 -235.87454 0 1951558 -235.87454 -235.87454 -2.2392867e-08 -3.2307113e-08 -1.7764662e-08 -1.7106827e-08 -235.87454 0 Loop time of 26.3538 on 1 procs for 1331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.873845104 -235.874543288 -235.874543288 Force two-norm initial, final = 0.596224 9.03944e-11 Force max component initial, final = 0.391442 7.03651e-11 Final line search alpha, max atom move = 1 7.03651e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.942 | 23.942 | 23.942 | 0.0 | 90.85 Neigh | 0.44502 | 0.44502 | 0.44502 | 0.0 | 1.69 Comm | 0.52679 | 0.52679 | 0.52679 | 0.0 | 2.00 Output | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.00 Modify | 0.0041001 | 0.0041001 | 0.0041001 | 0.0 | 0.02 Other | | 1.435 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1951558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951558 -235.91974 -235.91974 -45.504318 -1.0750905 41.294409 -176.73227 -235.91974 0 1951600 -235.9206 -235.9206 0.89511272 1.2889979 -3.4037304 4.8000706 -235.9206 0 1951700 -235.92065 -235.92065 -1.6222178 -1.3449644 -1.1629951 -2.3586937 -235.92065 0 1951800 -235.92065 -235.92065 -0.061008912 -0.1839564 0.055109739 -0.054180078 -235.92065 0 1951900 -235.92065 -235.92065 -0.40033886 -0.14325544 -0.33118407 -0.72657706 -235.92065 0 1952000 -235.92065 -235.92065 -0.051323579 -0.064962888 -0.031161791 -0.057846058 -235.92065 0 1952100 -235.92065 -235.92065 -0.0020561143 -0.0017106755 -0.00277201 -0.0016856576 -235.92065 0 1952200 -235.92065 -235.92065 -1.3241549e-05 -1.2017707e-05 0.00012382048 -0.00015152742 -235.92065 0 1952300 -235.92065 -235.92065 -1.8554571e-06 -2.1441572e-06 -2.071089e-06 -1.3511253e-06 -235.92065 0 1952400 -235.92065 -235.92065 2.2177055e-09 -7.2388258e-09 -4.6565582e-09 1.8548501e-08 -235.92065 0 1952500 -235.92065 -235.92065 4.6294199e-10 -1.0055448e-08 1.6681734e-08 -5.2374602e-09 -235.92065 0 1952579 -235.92065 -235.92065 -1.188763e-10 -1.3248186e-09 1.1501621e-09 -1.8197234e-10 -235.92065 0 Loop time of 20.2769 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.919735144 -235.92065108 -235.92065108 Force two-norm initial, final = 0.406177 4.47582e-12 Force max component initial, final = 0.3848 2.88425e-12 Final line search alpha, max atom move = 1 2.88425e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.278 | 18.278 | 18.278 | 0.0 | 90.14 Neigh | 0.54069 | 0.54069 | 0.54069 | 0.0 | 2.67 Comm | 0.36852 | 0.36852 | 0.36852 | 0.0 | 1.82 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.019357 | 0.019357 | 0.019357 | 0.0 | 0.10 Other | | 1.07 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952579 -235.87573 -235.87573 45.097838 -193.41222 152.69919 176.00655 -235.87573 0 1952600 -235.87656 -235.87656 6.5608161 9.5714323 6.4732609 3.6377549 -235.87656 0 1952700 -235.8767 -235.8767 -2.6893987 -1.4789459 -1.2567438 -5.3325064 -235.8767 0 1952800 -235.8767 -235.8767 0.18580086 -0.1801965 -0.14141914 0.87901822 -235.8767 0 1952900 -235.8767 -235.8767 0.18820286 0.34947164 0.33451312 -0.11937617 -235.8767 0 1953000 -235.8767 -235.8767 -0.0095157725 0.036629622 -0.051889773 -0.013287166 -235.8767 0 1953100 -235.8767 -235.8767 0.0033239983 0.0084334244 0.0057033313 -0.0041647609 -235.8767 0 1953200 -235.8767 -235.8767 -0.00023417757 0.00053823773 -0.0011978135 -4.2956903e-05 -235.8767 0 1953221 -235.8767 -235.8767 -0.00049950742 0.00092698242 -0.0020630173 -0.00036248736 -235.8767 0 Loop time of 13.0323 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 = -235.875729676 -235.876703904 -235.876703904 Force two-norm initial, final = 0.665913 5.05633e-06 Force max component initial, final = 0.421074 4.49073e-06 Final line search alpha, max atom move = 1 4.49073e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 88.14 Neigh | 0.57321 | 0.57321 | 0.57321 | 0.0 | 4.40 Comm | 0.25128 | 0.25128 | 0.25128 | 0.0 | 1.93 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.14 Other | | 0.7026 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1953221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953221 -235.82336 -235.82336 52.849523 -188.62552 139.58846 207.58563 -235.82336 0 1953300 -235.82462 -235.82462 5.1870749 17.93883 -14.762798 12.385192 -235.82462 0 1953400 -235.82464 -235.82464 0.51890271 1.6398471 -0.68239477 0.59925577 -235.82464 0 1953500 -235.82464 -235.82464 -0.19476371 -0.35951408 -0.0084285189 -0.21634852 -235.82464 0 1953600 -235.82464 -235.82464 -0.16493598 -0.34969747 -0.19443064 0.049320181 -235.82464 0 1953700 -235.82464 -235.82464 0.00021938559 0.0011429492 -0.0023654535 0.001880661 -235.82464 0 1953745 -235.82464 -235.82464 0.010894543 -0.0057752455 0.014886342 0.023572532 -235.82464 0 Loop time of 10.7297 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.823362224 -235.824644002 -235.824644002 Force two-norm initial, final = 0.691101 6.2718e-05 Force max component initial, final = 0.45198 5.13199e-05 Final line search alpha, max atom move = 1 5.13199e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2486 | 9.2486 | 9.2486 | 0.0 | 86.20 Neigh | 0.65689 | 0.65689 | 0.65689 | 0.0 | 6.12 Comm | 0.2127 | 0.2127 | 0.2127 | 0.0 | 1.98 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.01 Other | | 0.6098 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953745 -235.77032 -235.77032 55.057714 -170.94522 121.39749 214.72087 -235.77032 0 1953800 -235.77158 -235.77158 -4.3532986 0.67082579 -5.5045792 -8.2261423 -235.77158 0 1953900 -235.77162 -235.77162 -1.3297509 -0.081034282 -1.5131639 -2.3950547 -235.77162 0 1954000 -235.77163 -235.77163 0.27601781 0.40148918 0.73983952 -0.31327525 -235.77163 0 1954100 -235.77163 -235.77163 0.25916333 0.61095308 -0.61480033 0.78133723 -235.77163 0 1954200 -235.77163 -235.77163 -0.156953 -0.23143187 -0.19990853 -0.039518598 -235.77163 0 1954300 -235.77163 -235.77163 0.035568827 -0.00052960311 0.048201408 0.059034677 -235.77163 0 1954400 -235.77163 -235.77163 -0.0096186921 -0.008019 -0.0062732126 -0.014563864 -235.77163 0 1954500 -235.77163 -235.77163 0.0002208655 0.00028705472 0.00086315846 -0.00048761668 -235.77163 0 1954600 -235.77163 -235.77163 4.7223808e-09 1.9408179e-07 6.5484687e-08 -2.4539933e-07 -235.77163 0 1954697 -235.77163 -235.77163 -5.3789773e-08 -1.0987692e-08 -9.9863613e-08 -5.0518015e-08 -235.77163 0 Loop time of 19.144 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.770322547 -235.771626224 -235.771626224 Force two-norm initial, final = 0.663212 2.45721e-10 Force max component initial, final = 0.467576 2.17455e-10 Final line search alpha, max atom move = 1 2.17455e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.882 | 16.882 | 16.882 | 0.0 | 88.18 Neigh | 0.77893 | 0.77893 | 0.77893 | 0.0 | 4.07 Comm | 0.54972 | 0.54972 | 0.54972 | 0.0 | 2.87 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.018855 | 0.018855 | 0.018855 | 0.0 | 0.10 Other | | 0.9143 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954697 -235.72238 -235.72238 50.314872 -143.64454 99.513987 195.07517 -235.72238 0 1954700 -235.72252 -235.72252 -5.305203 -13.099459 -78.111076 75.294926 -235.72252 0 1954800 -235.72343 -235.72343 -2.7919381 -4.065848 0.35062154 -4.6605877 -235.72343 0 1954900 -235.72344 -235.72344 -0.51023229 -1.0780335 2.2854186 -2.738082 -235.72344 0 1955000 -235.72344 -235.72344 -0.12043062 0.12839877 -0.45873743 -0.030953209 -235.72344 0 1955100 -235.72344 -235.72344 0.024858558 -0.037210627 0.091957071 0.019829231 -235.72344 0 1955200 -235.72344 -235.72344 0.0027111096 0.027079073 0.0024354918 -0.021381236 -235.72344 0 1955300 -235.72344 -235.72344 -3.9710717e-05 0.00061611976 -3.0481701e-05 -0.00070477022 -235.72344 0 1955400 -235.72344 -235.72344 -0.0010429142 0.001059957 -0.0025138499 -0.0016748498 -235.72344 0 1955500 -235.72344 -235.72344 1.1374879e-06 8.1542091e-07 1.3637064e-06 1.2333362e-06 -235.72344 0 1955600 -235.72344 -235.72344 -1.7000288e-10 -9.0630999e-10 -3.2174178e-10 7.1804314e-10 -235.72344 0 1955700 -235.72344 -235.72344 -3.5993426e-11 1.0899245e-09 -8.9756459e-10 -3.003402e-10 -235.72344 0 1955797 -235.72344 -235.72344 -1.1574025e-09 6.0146474e-10 -1.9452797e-09 -2.1283927e-09 -235.72344 0 Loop time of 21.8858 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.722377899 -235.723439636 -235.723439636 Force two-norm initial, final = 0.57956 6.52025e-12 Force max component initial, final = 0.424855 4.63506e-12 Final line search alpha, max atom move = 1 4.63506e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.538 | 19.538 | 19.538 | 0.0 | 89.27 Neigh | 0.6011 | 0.6011 | 0.6011 | 0.0 | 2.75 Comm | 0.48195 | 0.48195 | 0.48195 | 0.0 | 2.20 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.003129 | 0.003129 | 0.003129 | 0.0 | 0.01 Other | | 1.261 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1955797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955797 -235.68369 -235.68369 40.174784 -111.80926 74.861923 157.47169 -235.68369 0 1955800 -235.68379 -235.68379 -4.6883731 -9.1652554 -66.349416 61.449552 -235.68379 0 1955900 -235.68438 -235.68438 -4.5085702 -13.647415 6.4160067 -6.2943027 -235.68438 0 1956000 -235.68438 -235.68438 0.012415753 0.31686492 -0.25468907 -0.024928593 -235.68438 0 1956100 -235.68438 -235.68438 0.10763105 -0.18930674 0.040614392 0.47158549 -235.68438 0 1956200 -235.68439 -235.68439 -0.0024044179 0.051504014 -0.054046969 -0.0046702989 -235.68439 0 1956300 -235.68439 -235.68439 -0.00040708115 -0.00024798866 -0.00052581702 -0.00044743777 -235.68439 0 1956400 -235.68439 -235.68439 -1.5913874e-05 -3.6623336e-05 2.3558185e-05 -3.467647e-05 -235.68439 0 1956500 -235.68439 -235.68439 3.4917453e-07 5.7062277e-09 4.9134761e-07 5.5046976e-07 -235.68439 0 1956548 -235.68439 -235.68439 6.7660307e-07 4.0854714e-07 9.3284025e-08 1.527978e-06 -235.68439 0 Loop time of 14.7998 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.683693272 -235.684385061 -235.684385061 Force two-norm initial, final = 0.45877 3.49997e-09 Force max component initial, final = 0.343002 3.32801e-09 Final line search alpha, max atom move = 1 3.32801e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.195 | 13.195 | 13.195 | 0.0 | 89.16 Neigh | 0.42066 | 0.42066 | 0.42066 | 0.0 | 2.84 Comm | 0.22607 | 0.22607 | 0.22607 | 0.0 | 1.53 Output | 0.016674 | 0.016674 | 0.016674 | 0.0 | 0.11 Modify | 0.0020206 | 0.0020206 | 0.0020206 | 0.0 | 0.01 Other | | 0.9389 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1956548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956548 -235.65705 -235.65705 27.390205 -75.670593 49.487166 108.35404 -235.65705 0 1956600 -235.65737 -235.65737 -9.8470353 -0.37566153 -10.036342 -19.129102 -235.65737 0 1956700 -235.65738 -235.65738 -0.4319172 -0.5656388 -0.6206772 -0.1094356 -235.65738 0 1956800 -235.65738 -235.65738 -0.06788667 -0.19992488 -0.21255421 0.20881909 -235.65738 0 1956900 -235.65738 -235.65738 -0.070202279 -0.29403299 0.024337419 0.059088733 -235.65738 0 1957000 -235.65738 -235.65738 0.0014604705 -0.0085606613 0.0031244493 0.0098176236 -235.65738 0 1957100 -235.65738 -235.65738 9.4275074e-06 1.8007808e-05 6.5990772e-06 3.675637e-06 -235.65738 0 1957200 -235.65738 -235.65738 4.3861746e-07 4.1520249e-06 -1.6242635e-06 -1.211909e-06 -235.65738 0 1957300 -235.65738 -235.65738 7.3106788e-08 4.0765464e-08 8.2640327e-08 9.5914572e-08 -235.65738 0 1957337 -235.65738 -235.65738 4.5517527e-09 6.3622357e-09 2.978498e-09 4.3145243e-09 -235.65738 0 Loop time of 15.5546 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.657051758 -235.657383586 -235.657383586 Force two-norm initial, final = 0.312781 2.35643e-11 Force max component initial, final = 0.23604 1.3862e-11 Final line search alpha, max atom move = 1 1.3862e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.893 | 13.893 | 13.893 | 0.0 | 89.32 Neigh | 0.38619 | 0.38619 | 0.38619 | 0.0 | 2.48 Comm | 0.32639 | 0.32639 | 0.32639 | 0.0 | 2.10 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.018336 | 0.018336 | 0.018336 | 0.0 | 0.12 Other | | 0.9305 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957337 -235.64414 -235.64414 13.224016 -36.14023 23.149787 52.66249 -235.64414 0 1957400 -235.64422 -235.64422 -0.3469117 -0.2780416 -0.33366749 -0.42902599 -235.64422 0 1957500 -235.64422 -235.64422 0.59560198 0.72771395 0.13702226 0.92206974 -235.64422 0 1957600 -235.64422 -235.64422 -0.021338452 -0.02515765 -0.039765784 0.00090807692 -235.64422 0 1957700 -235.64422 -235.64422 0.00030804373 -0.014600308 0.017681245 -0.0021568057 -235.64422 0 1957800 -235.64422 -235.64422 -1.2603981e-06 4.8967326e-06 -1.0812079e-05 2.1341522e-06 -235.64422 0 1957900 -235.64422 -235.64422 1.9120977e-09 -2.1969917e-08 1.9200788e-08 8.5054219e-09 -235.64422 0 1957965 -235.64422 -235.64422 -1.5167802e-10 -1.2262581e-09 -2.3579328e-09 3.1291568e-09 -235.64422 0 Loop time of 12.2717 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.644140516 -235.644224598 -235.644224598 Force two-norm initial, final = 0.150827 1.23448e-11 Force max component initial, final = 0.114729 6.81695e-12 Final line search alpha, max atom move = 1 6.81695e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 90.50 Neigh | 0.21824 | 0.21824 | 0.21824 | 0.0 | 1.78 Comm | 0.24619 | 0.24619 | 0.24619 | 0.0 | 2.01 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.034126 | 0.034126 | 0.034126 | 0.0 | 0.28 Other | | 0.667 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957965 -235.64571 -235.64571 -1.6017786 3.7495992 -2.2236176 -6.3313176 -235.64571 0 1958000 -235.64571 -235.64571 1.065783 -0.36323746 0.95654241 2.604044 -235.64571 0 1958100 -235.64572 -235.64572 0.54343649 0.81454014 0.10131732 0.71445201 -235.64572 0 1958200 -235.64572 -235.64572 -0.27284619 -0.36335847 -0.09941814 -0.35576195 -235.64572 0 1958300 -235.64572 -235.64572 0.014455748 0.044863738 -0.13117812 0.12968162 -235.64572 0 1958400 -235.64572 -235.64572 -0.0018503994 -0.0054348023 -0.0065943029 0.0064779071 -235.64572 0 1958500 -235.64572 -235.64572 0.00014006562 -0.00051508803 -0.00045119472 0.0013864796 -235.64572 0 1958600 -235.64572 -235.64572 1.0690615e-05 -0.00013433388 -0.00015942654 0.00032583227 -235.64572 0 1958700 -235.64572 -235.64572 1.3402478e-05 5.4720422e-05 4.9987624e-05 -6.4500613e-05 -235.64572 0 1958800 -235.64572 -235.64572 6.1143712e-09 4.0474901e-08 -3.7723669e-09 -1.8359421e-08 -235.64572 0 1958897 -235.64572 -235.64572 4.2839403e-09 2.8004592e-11 4.1184122e-09 8.7054041e-09 -235.64572 0 Loop time of 18.0751 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.64570774 -235.645716023 -235.645716023 Force two-norm initial, final = 0.0190847 2.20015e-11 Force max component initial, final = 0.0137937 1.8966e-11 Final line search alpha, max atom move = 1 1.8966e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.594 | 16.594 | 16.594 | 0.0 | 91.81 Neigh | 0.026964 | 0.026964 | 0.026964 | 0.0 | 0.15 Comm | 0.25175 | 0.25175 | 0.25175 | 0.0 | 1.39 Output | 0.033181 | 0.033181 | 0.033181 | 0.0 | 0.18 Modify | 0.018762 | 0.018762 | 0.018762 | 0.0 | 0.10 Other | | 1.15 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958897 -235.66164 -235.66164 -16.247752 43.066226 -27.803971 -64.005511 -235.66164 0 1958900 -235.66166 -235.66166 2.6881254 -15.961997 31.942387 -7.9160137 -235.66166 0 1959000 -235.66176 -235.66176 -0.59654261 1.8882349 -0.69958903 -2.9782737 -235.66176 0 1959100 -235.66176 -235.66176 0.12345588 0.65667611 -0.33634425 0.050035791 -235.66176 0 1959200 -235.66176 -235.66176 0.030279174 0.097982339 -0.093662065 0.086517248 -235.66176 0 1959300 -235.66176 -235.66176 1.0406343e-05 -0.0012581115 0.00012273596 0.0011665945 -235.66176 0 1959329 -235.66176 -235.66176 -5.0989551e-05 0.00013797353 -0.00040195265 0.00011101047 -235.66176 0 Loop time of 8.52285 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 = -235.661641896 -235.661762011 -235.661762011 Force two-norm initial, final = 0.181896 3.19489e-06 Force max component initial, final = 0.139445 8.757e-07 Final line search alpha, max atom move = 1 8.757e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5972 | 7.5972 | 7.5972 | 0.0 | 89.14 Neigh | 0.2019 | 0.2019 | 0.2019 | 0.0 | 2.37 Comm | 0.166 | 0.166 | 0.166 | 0.0 | 1.95 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.5564 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959329 -235.69097 -235.69097 -30.031878 80.091687 -52.880999 -117.30632 -235.69097 0 1959400 -235.69135 -235.69135 0.78655141 1.1520217 0.10139155 1.106241 -235.69135 0 1959500 -235.69136 -235.69136 0.2544479 1.9404381 -1.1726163 -0.0044781105 -235.69136 0 1959600 -235.69136 -235.69136 0.10489281 -0.17177256 0.49930872 -0.012857739 -235.69136 0 1959700 -235.69136 -235.69136 0.11049242 0.19134275 0.13713591 0.0029986038 -235.69136 0 1959800 -235.69136 -235.69136 0.045237174 0.05049246 0.048559028 0.036660035 -235.69136 0 1959900 -235.69136 -235.69136 0.072612595 -0.031676459 0.11491611 0.13459813 -235.69136 0 1960000 -235.69136 -235.69136 0.010283477 -0.0058565063 0.0069039155 0.029803023 -235.69136 0 1960100 -235.69136 -235.69136 4.6010369e-05 -0.0022441195 0.0015497059 0.00083244466 -235.69136 0 1960200 -235.69136 -235.69136 -2.683687e-06 -1.4952999e-06 5.0279238e-06 -1.1583685e-05 -235.69136 0 1960205 -235.69136 -235.69136 -1.3795759e-05 -0.00020253739 0.0002839751 -0.00012282499 -235.69136 0 Loop time of 17.2949 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.690972253 -235.691363744 -235.691363744 Force two-norm initial, final = 0.335851 8.0923e-07 Force max component initial, final = 0.255557 6.18643e-07 Final line search alpha, max atom move = 1 6.18643e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.6 | 15.6 | 15.6 | 0.0 | 90.20 Neigh | 0.32757 | 0.32757 | 0.32757 | 0.0 | 1.89 Comm | 0.40623 | 0.40623 | 0.40623 | 0.0 | 2.35 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 0.01 Other | | 0.9586 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1960205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960205 -235.73178 -235.73178 -41.230164 114.39923 -76.775907 -161.31382 -235.73178 0 1960300 -235.73252 -235.73252 -4.8083864 -2.5936097 -3.1460107 -8.6855387 -235.73252 0 1960400 -235.73253 -235.73253 -0.21157833 -0.32022277 0.26203759 -0.5765498 -235.73253 0 1960500 -235.73253 -235.73253 0.012039054 0.13278824 0.14536618 -0.24203726 -235.73253 0 1960600 -235.73253 -235.73253 -0.0019014182 -0.19624972 0.17876139 0.011784073 -235.73253 0 1960700 -235.73253 -235.73253 -3.6376419e-05 0.00060182537 -0.0010079969 0.00029704229 -235.73253 0 1960800 -235.73253 -235.73253 -0.0033830511 -0.0032598087 -0.0031334704 -0.0037558742 -235.73253 0 1960900 -235.73253 -235.73253 1.6273534e-06 2.0046097e-05 2.9284705e-05 -4.4448742e-05 -235.73253 0 1961000 -235.73253 -235.73253 2.394616e-08 1.5895096e-08 3.0763783e-08 2.5179601e-08 -235.73253 0 1961100 -235.73253 -235.73253 7.7053686e-09 4.5625587e-09 1.8458621e-09 1.6707685e-08 -235.73253 0 1961200 -235.73253 -235.73253 1.6537814e-09 2.303581e-09 1.4913076e-09 1.1664556e-09 -235.73253 0 1961285 -235.73253 -235.73253 5.7948965e-11 1.9445625e-10 -3.1556956e-10 2.949602e-10 -235.73253 0 Loop time of 21.2746 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.731777605 -235.732527263 -235.732527263 Force two-norm initial, final = 0.469787 1.50428e-12 Force max component initial, final = 0.3514 6.87421e-13 Final line search alpha, max atom move = 1 6.87421e-13 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 90.51 Neigh | 0.41179 | 0.41179 | 0.41179 | 0.0 | 1.94 Comm | 0.39842 | 0.39842 | 0.39842 | 0.0 | 1.87 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.019117 | 0.019117 | 0.019117 | 0.0 | 0.09 Other | | 1.189 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1961285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961285 -235.78099 -235.78099 -49.947785 142.85444 -99.481632 -193.21616 -235.78099 0 1961300 -235.7819 -235.7819 -32.928514 -14.868309 -46.199374 -37.717859 -235.7819 0 1961400 -235.78207 -235.78207 -1.1509331 1.826865 1.9497845 -7.2294489 -235.78207 0 1961500 -235.78207 -235.78207 0.08982756 -0.34891579 0.32502063 0.29337784 -235.78207 0 1961600 -235.78208 -235.78208 -0.051363476 -0.21311599 0.31998272 -0.26095717 -235.78208 0 1961700 -235.78208 -235.78208 -0.018050989 0.0031869404 -0.014000576 -0.043339332 -235.78208 0 1961800 -235.78208 -235.78208 0.00014006303 -0.0002962406 0.00084418681 -0.00012775712 -235.78208 0 1961900 -235.78208 -235.78208 8.4645051e-06 0.00011792633 4.8881669e-05 -0.00014141448 -235.78208 0 1962000 -235.78208 -235.78208 -2.4685256e-06 -1.0817157e-06 -2.7264627e-06 -3.5973983e-06 -235.78208 0 1962005 -235.78208 -235.78208 -5.4320917e-08 9.1993212e-08 4.7690076e-07 -7.3185673e-07 -235.78208 0 Loop time of 14.6501 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.78098539 -235.782076495 -235.782076495 Force two-norm initial, final = 0.57543 4.75649e-09 Force max component initial, final = 0.420849 1.59421e-09 Final line search alpha, max atom move = 1 1.59421e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 88.61 Neigh | 0.60873 | 0.60873 | 0.60873 | 0.0 | 4.16 Comm | 0.38273 | 0.38273 | 0.38273 | 0.0 | 2.61 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0021296 | 0.0021296 | 0.0021296 | 0.0 | 0.01 Other | | 0.6748 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962005 -235.83418 -235.83418 -52.49036 168.30842 -119.88218 -205.89732 -235.83418 0 1962100 -235.83544 -235.83544 0.43127607 0.8864808 1.2989493 -0.89160191 -235.83544 0 1962200 -235.83546 -235.83546 -0.028055082 0.076665639 -0.13592856 -0.024902328 -235.83546 0 1962300 -235.83546 -235.83546 0.037229511 0.075784755 0.098581274 -0.062677497 -235.83546 0 1962400 -235.83546 -235.83546 0.00081857207 -0.0013994231 0.00074858433 0.0031065549 -235.83546 0 1962479 -235.83546 -235.83546 -0.0033360007 -0.0041671093 0.00011409033 -0.0059549832 -235.83546 0 Loop time of 9.6705 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.83417732 -235.835457878 -235.835457878 Force two-norm initial, final = 0.644496 1.60614e-05 Force max component initial, final = 0.448411 1.29702e-05 Final line search alpha, max atom move = 1 1.29702e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5228 | 8.5228 | 8.5228 | 0.0 | 88.13 Neigh | 0.40207 | 0.40207 | 0.40207 | 0.0 | 4.16 Comm | 0.19399 | 0.19399 | 0.19399 | 0.0 | 2.01 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.01 Other | | 0.5502 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 66 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 : 1962479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962479 -235.8854 -235.8854 -49.801549 183.17393 -136.95782 -195.62076 -235.8854 0 1962500 -235.88645 -235.88645 -13.872323 -8.1660286 -2.7401565 -30.710785 -235.88645 0 1962600 -235.88659 -235.88659 4.172246 4.8181072 -2.1105543 9.8091849 -235.88659 0 1962700 -235.88661 -235.88661 -0.56759775 -0.65108015 -0.40995385 -0.64175923 -235.88661 0 1962800 -235.88661 -235.88661 -0.17704912 -0.30270913 -0.81904664 0.5906084 -235.88661 0 1962900 -235.88661 -235.88661 -0.10261381 -0.087965509 -0.043105089 -0.17677084 -235.88661 0 1963000 -235.88661 -235.88661 -0.048217671 0.079800007 0.12417538 -0.3486284 -235.88661 0 1963100 -235.88661 -235.88661 0.045070385 0.033576921 0.034231019 0.067403215 -235.88661 0 1963200 -235.88661 -235.88661 -0.093123678 -0.052655657 -0.095125163 -0.13159021 -235.88661 0 1963300 -235.88661 -235.88661 -0.022555215 -0.021090745 -0.013626912 -0.032947988 -235.88661 0 1963400 -235.88661 -235.88661 -0.00038598886 -0.00027417523 -0.00013264024 -0.00075115111 -235.88661 0 1963500 -235.88661 -235.88661 -2.7775416e-06 8.4726098e-06 7.7806182e-06 -2.4585853e-05 -235.88661 0 1963600 -235.88661 -235.88661 2.4269581e-06 1.6877412e-06 3.2512302e-06 2.3419028e-06 -235.88661 0 1963700 -235.88661 -235.88661 -1.7868708e-08 -2.9304351e-09 -3.0749044e-08 -1.9926643e-08 -235.88661 0 1963762 -235.88661 -235.88661 8.697354e-10 4.0179969e-10 9.716854e-10 1.2357211e-09 -235.88661 0 Loop time of 25.8707 on 1 procs for 1283 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.885403051 -235.886608788 -235.886608788 Force two-norm initial, final = 0.663558 3.89916e-12 Force max component initial, final = 0.425971 2.69109e-12 Final line search alpha, max atom move = 1 2.69109e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.811 | 22.811 | 22.811 | 0.0 | 88.17 Neigh | 0.89499 | 0.89499 | 0.89499 | 0.0 | 3.46 Comm | 0.59328 | 0.59328 | 0.59328 | 0.0 | 2.29 Output | 0.016953 | 0.016953 | 0.016953 | 0.0 | 0.07 Modify | 0.019902 | 0.019902 | 0.019902 | 0.0 | 0.08 Other | | 1.535 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 127 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963762 -235.92726 -235.92726 -41.382237 186.44227 -149.30148 -161.28751 -235.92726 0 1963800 -235.92808 -235.92808 -3.9087848 24.362272 -18.980272 -17.108355 -235.92808 0 1963900 -235.92812 -235.92812 0.013405682 -0.37149225 -0.086595823 0.49830512 -235.92812 0 1964000 -235.92813 -235.92813 0.40232209 0.52312434 0.42154087 0.26230107 -235.92813 0 1964100 -235.92813 -235.92813 0.07815731 -0.16407327 0.20051063 0.19803458 -235.92813 0 1964200 -235.92813 -235.92813 0.013960306 0.093968718 -0.0066549323 -0.045432869 -235.92813 0 1964300 -235.92813 -235.92813 -0.032024936 -0.042326154 -0.043323532 -0.010425121 -235.92813 0 1964400 -235.92813 -235.92813 0.002531636 0.0066596989 0.0087918576 -0.0078566486 -235.92813 0 1964500 -235.92813 -235.92813 0.002161048 0.0025937766 -0.00014111689 0.0040304842 -235.92813 0 1964600 -235.92813 -235.92813 0.00017007299 4.0211415e-06 3.2771436e-05 0.00047342641 -235.92813 0 1964700 -235.92813 -235.92813 8.9235422e-06 1.9202373e-07 1.1271926e-05 1.5306677e-05 -235.92813 0 1964784 -235.92813 -235.92813 -3.2772006e-06 6.2289779e-06 -4.422149e-06 -1.1638431e-05 -235.92813 0 Loop time of 20.4991 on 1 procs for 1022 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.927264531 -235.928126943 -235.928126943 Force two-norm initial, final = 0.633271 3.04508e-08 Force max component initial, final = 0.405933 2.53418e-08 Final line search alpha, max atom move = 1 2.53418e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 89.85 Neigh | 0.61956 | 0.61956 | 0.61956 | 0.0 | 3.02 Comm | 0.41642 | 0.41642 | 0.41642 | 0.0 | 2.03 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0029838 | 0.0029838 | 0.0029838 | 0.0 | 0.01 Other | | 1.041 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964784 -235.95166 -235.95166 -22.461657 178.69763 -154.72956 -91.353043 -235.95166 0 1964800 -235.952 -235.952 3.2258881 6.4097925 -0.33386025 3.6017321 -235.952 0 1964900 -235.95203 -235.95203 1.7611639 1.916835 0.49062522 2.8760316 -235.95203 0 1965000 -235.95203 -235.95203 0.63905702 0.67266271 0.075678205 1.1688301 -235.95203 0 1965100 -235.95203 -235.95203 -0.67150779 -0.073282801 -1.1202555 -0.82098512 -235.95203 0 1965200 -235.95204 -235.95204 0.045591923 -0.011949401 0.082579982 0.066145189 -235.95204 0 1965300 -235.95204 -235.95204 0.024043161 0.01853526 0.015570645 0.038023577 -235.95204 0 1965400 -235.95204 -235.95204 -0.013710158 -0.03308616 -0.023446298 0.015401983 -235.95204 0 1965500 -235.95204 -235.95204 -0.0005290938 -0.00088262802 -0.003677589 0.0029729356 -235.95204 0 1965600 -235.95204 -235.95204 -8.7549061e-05 0.00042625489 -0.00040169802 -0.00028720405 -235.95204 0 1965700 -235.95204 -235.95204 6.1552087e-05 7.6165866e-05 3.8746552e-05 6.9743843e-05 -235.95204 0 1965800 -235.95204 -235.95204 -6.687399e-07 -1.3760872e-06 -2.7214286e-06 2.0912961e-06 -235.95204 0 1965900 -235.95204 -235.95204 2.4572608e-07 2.9330623e-07 1.8966154e-07 2.5421047e-07 -235.95204 0 1965983 -235.95204 -235.95204 5.2139358e-10 2.8632253e-10 2.7509147e-09 -1.4730565e-09 -235.95204 0 Loop time of 23.7992 on 1 procs for 1199 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.951659706 -235.952035372 -235.952035372 Force two-norm initial, final = 0.554026 7.06871e-12 Force max component initial, final = 0.389026 5.99008e-12 Final line search alpha, max atom move = 1 5.99008e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 90.59 Neigh | 0.39046 | 0.39046 | 0.39046 | 0.0 | 1.64 Comm | 0.54213 | 0.54213 | 0.54213 | 0.0 | 2.28 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.003231 | 0.003231 | 0.003231 | 0.0 | 0.01 Other | | 1.304 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965983 -235.95091 -235.95091 1.6396801 154.88565 -153.56219 3.5955793 -235.95091 0 1966000 -235.95102 -235.95102 0.045331525 -0.043904837 8.3221795 -8.14228 -235.95102 0 1966100 -235.95102 -235.95102 0.76089228 0.6671964 0.59476775 1.0207127 -235.95102 0 1966200 -235.95103 -235.95103 -0.40950935 -0.61670725 -0.29970152 -0.31211929 -235.95103 0 1966300 -235.95103 -235.95103 -0.037662549 -0.12141109 0.19661034 -0.1881869 -235.95103 0 1966400 -235.95103 -235.95103 0.014905483 0.090989518 -0.013388843 -0.032884225 -235.95103 0 1966500 -235.95103 -235.95103 0.065538249 0.049661393 0.13634239 0.010610967 -235.95103 0 1966600 -235.95103 -235.95103 0.00013404885 0.022079992 -0.021931023 0.00025317717 -235.95103 0 1966700 -235.95103 -235.95103 0.0037634802 -0.0013405106 0.0071062279 0.0055247232 -235.95103 0 1966800 -235.95103 -235.95103 -0.00027797343 0.00055428798 0.00055445577 -0.001942664 -235.95103 0 1966900 -235.95103 -235.95103 -1.4031532e-05 -2.5964797e-05 1.5831715e-06 -1.7712972e-05 -235.95103 0 1967000 -235.95103 -235.95103 -1.3849616e-06 -1.5259153e-06 -1.194559e-06 -1.4344106e-06 -235.95103 0 1967100 -235.95103 -235.95103 9.9323673e-09 9.4122081e-09 1.3484859e-08 6.9000346e-09 -235.95103 0 1967200 -235.95103 -235.95103 -8.3626942e-10 -1.0430636e-11 5.9168034e-10 -3.0900579e-09 -235.95103 0 1967299 -235.95103 -235.95103 1.1252899e-09 1.1115482e-09 9.0133541e-10 1.362986e-09 -235.95103 0 Loop time of 25.8205 on 1 procs for 1316 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.950905826 -235.951025421 -235.951025421 Force two-norm initial, final = 0.475147 6.97722e-12 Force max component initial, final = 0.337168 2.96707e-12 Final line search alpha, max atom move = 1 2.96707e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.986 | 23.986 | 23.986 | 0.0 | 92.89 Neigh | 0.064918 | 0.064918 | 0.064918 | 0.0 | 0.25 Comm | 0.33926 | 0.33926 | 0.33926 | 0.0 | 1.31 Output | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.00 Modify | 0.0036147 | 0.0036147 | 0.0036147 | 0.0 | 0.01 Other | | 1.426 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967299 -235.91971 -235.91971 31.429032 118.59017 -144.39335 120.09027 -235.91971 0 1967300 -235.9198 -235.9198 -31.123424 -6.0585077 -42.278974 -45.03279 -235.9198 0 1967400 -235.9202 -235.9202 -1.9968105 -1.9214828 -0.52763846 -3.5413102 -235.9202 0 1967500 -235.92022 -235.92022 0.19076253 -0.74801302 -0.51374366 1.8340443 -235.92022 0 1967600 -235.92022 -235.92022 -0.16150037 -0.23324209 -0.45006702 0.19880801 -235.92022 0 1967700 -235.92022 -235.92022 -0.023686182 -0.20767528 -0.054478302 0.19109503 -235.92022 0 1967800 -235.92022 -235.92022 0.02622722 0.026081869 0.016157246 0.036442545 -235.92022 0 1967900 -235.92022 -235.92022 0.010684043 -0.029640275 0.01167332 0.050019083 -235.92022 0 1968000 -235.92022 -235.92022 0.011861814 0.029296049 0.012470043 -0.0061806496 -235.92022 0 1968100 -235.92022 -235.92022 -7.1027107e-05 -3.5270969e-05 0.00010357293 -0.00028138328 -235.92022 0 1968180 -235.92022 -235.92022 -4.4467922e-07 9.5332546e-07 1.7786146e-06 -4.0659778e-06 -235.92022 0 Loop time of 17.8567 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.919714516 -235.920216932 -235.920216932 Force two-norm initial, final = 0.488131 1.6099e-08 Force max component initial, final = 0.314329 8.85066e-09 Final line search alpha, max atom move = 1 8.85066e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.077 | 16.077 | 16.077 | 0.0 | 90.03 Neigh | 0.48004 | 0.48004 | 0.48004 | 0.0 | 2.69 Comm | 0.5045 | 0.5045 | 0.5045 | 0.0 | 2.83 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0026674 | 0.0026674 | 0.0026674 | 0.0 | 0.01 Other | | 0.792 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968180 -235.85692 -235.85692 63.617395 72.760646 -128.55347 246.64501 -235.85692 0 1968200 -235.85843 -235.85843 3.7569492 21.179055 -17.356868 7.4486605 -235.85843 0 1968300 -235.85865 -235.85865 0.17339966 -1.7550523 1.4908479 0.78440343 -235.85865 0 1968400 -235.85866 -235.85866 0.46243486 -1.462546 0.90931831 1.9405323 -235.85866 0 1968500 -235.85866 -235.85866 -0.29696287 -1.0776755 -0.092117069 0.27890399 -235.85866 0 1968600 -235.85866 -235.85866 -0.046647895 0.13467672 -0.21175246 -0.062867944 -235.85866 0 1968683 -235.85866 -235.85866 -0.0035403951 -0.0089083704 -0.0067555793 0.0050427645 -235.85866 0 Loop time of 10.4363 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.856919442 -235.858657086 -235.858657086 Force two-norm initial, final = 0.639781 3.41324e-05 Force max component initial, final = 0.536959 1.93955e-05 Final line search alpha, max atom move = 1 1.93955e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0134 | 9.0134 | 9.0134 | 0.0 | 86.37 Neigh | 0.60543 | 0.60543 | 0.60543 | 0.0 | 5.80 Comm | 0.27546 | 0.27546 | 0.27546 | 0.0 | 2.64 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.01 Other | | 0.5404 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1968683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968683 -235.76605 -235.76605 92.836191 21.742127 -108.52406 365.29051 -235.76605 0 1968700 -235.76917 -235.76917 -18.115196 35.743483 -49.5084 -40.580672 -235.76917 0 1968800 -235.76959 -235.76959 -10.145033 -3.3434589 -12.930349 -14.16129 -235.76959 0 1968900 -235.76964 -235.76964 -0.85863268 -0.49401769 -4.366714 2.2848337 -235.76964 0 1969000 -235.76965 -235.76965 -0.33674529 -0.70603507 -0.30313735 -0.0010634653 -235.76965 0 1969100 -235.76965 -235.76965 0.33384347 0.40831955 -0.02921123 0.6224221 -235.76965 0 1969200 -235.76965 -235.76965 0.17025553 0.48234882 0.15518693 -0.12676914 -235.76965 0 1969300 -235.76965 -235.76965 -0.30706566 -0.46253897 -0.31811191 -0.14054609 -235.76965 0 1969400 -235.76965 -235.76965 -0.0017756481 0.026331691 -0.0056625551 -0.02599608 -235.76965 0 1969500 -235.76965 -235.76965 -0.0087837266 -0.0099922619 0.015092663 -0.031451581 -235.76965 0 1969600 -235.76965 -235.76965 -0.0073617781 -0.033610265 0.010190589 0.0013343418 -235.76965 0 1969700 -235.76965 -235.76965 -0.0064395071 -0.012972958 -0.014892778 0.0085472142 -235.76965 0 1969716 -235.76965 -235.76965 -0.011014145 -0.020367775 -0.0064670349 -0.0062076266 -235.76965 0 Loop time of 21.9412 on 1 procs for 1033 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.766050598 -235.769653773 -235.769653773 Force two-norm initial, final = 0.853451 5.67535e-05 Force max component initial, final = 0.795379 4.43603e-05 Final line search alpha, max atom move = 1 4.43603e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.595 | 18.595 | 18.595 | 0.0 | 84.75 Neigh | 1.6603 | 1.6603 | 1.6603 | 0.0 | 7.57 Comm | 0.50303 | 0.50303 | 0.50303 | 0.0 | 2.29 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.0027349 | 0.0027349 | 0.0027349 | 0.0 | 0.01 Other | | 1.18 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 236 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969716 -235.65427 -235.65427 115.59017 -27.677342 -87.400855 461.8487 -235.65427 0 1969800 -235.65974 -235.65974 -0.83382434 -1.4200471 -0.18710958 -0.89431638 -235.65974 0 1969900 -235.6598 -235.6598 1.7102523 1.0486277 1.4766396 2.6054896 -235.6598 0 1970000 -235.6598 -235.6598 -0.35897066 -0.59896132 -0.50145408 0.02350342 -235.6598 0 1970100 -235.6598 -235.6598 0.0025155391 -0.087954312 0.0092678816 0.086233048 -235.6598 0 1970200 -235.6598 -235.6598 -0.013374026 -0.074209087 0.027664564 0.0064224452 -235.6598 0 1970300 -235.6598 -235.6598 0.0033934418 0.0063741628 0.015106753 -0.01130059 -235.6598 0 1970400 -235.6598 -235.6598 -0.00011598423 -0.00015407784 -2.9130919e-05 -0.00016474394 -235.6598 0 1970500 -235.6598 -235.6598 3.4777182e-08 1.5410084e-07 -9.4838253e-08 4.506896e-08 -235.6598 0 1970531 -235.6598 -235.6598 5.6541153e-09 -6.2211504e-09 4.7586932e-09 1.8424803e-08 -235.6598 0 Loop time of 16.7526 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 = -235.654268555 -235.659803691 -235.659803691 Force two-norm initial, final = 1.0539 9.20411e-11 Force max component initial, final = 1.00585 4.01195e-11 Final line search alpha, max atom move = 1 4.01195e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.761 | 14.761 | 14.761 | 0.0 | 88.11 Neigh | 0.73102 | 0.73102 | 0.73102 | 0.0 | 4.36 Comm | 0.2701 | 0.2701 | 0.2701 | 0.0 | 1.61 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0023506 | 0.0023506 | 0.0023506 | 0.0 | 0.01 Other | | 0.9874 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1970531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970531 -235.53027 -235.53027 131.04929 -68.52968 -67.124524 528.80207 -235.53027 0 1970600 -235.53714 -235.53714 1.3035095 4.9855207 -5.6257381 4.5507458 -235.53714 0 1970700 -235.53726 -235.53726 0.24308493 -3.093063 1.8938723 1.9284454 -235.53726 0 1970800 -235.53726 -235.53726 -0.077494651 -0.16265548 -0.38453124 0.31470278 -235.53726 0 1970900 -235.53726 -235.53726 0.1558422 0.10948547 0.17625592 0.18178521 -235.53726 0 1971000 -235.53726 -235.53726 0.00035859995 -0.0031452887 0.0013131963 0.0029078923 -235.53726 0 1971061 -235.53726 -235.53726 -4.4416904e-05 0.00091353972 -0.0013769405 0.00033015008 -235.53726 0 Loop time of 11.6851 on 1 procs for 530 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 = -235.530274815 -235.537261533 -235.537261533 Force two-norm initial, final = 1.20264 3.69656e-06 Force max component initial, final = 1.15201 3.00075e-06 Final line search alpha, max atom move = 1 3.00075e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8074 | 9.8074 | 9.8074 | 0.0 | 83.93 Neigh | 0.88711 | 0.88711 | 0.88711 | 0.0 | 7.59 Comm | 0.35576 | 0.35576 | 0.35576 | 0.0 | 3.04 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.01 Other | | 0.633 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 127 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 : 1971061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971061 -235.40248 -235.40248 137.53905 -98.695381 -49.621162 560.93368 -235.40248 0 1971100 -235.40959 -235.40959 -57.507413 57.910102 -83.73291 -146.69943 -235.40959 0 1971200 -235.4101 -235.4101 -5.0935651 -1.4674195 -5.2497282 -8.5635476 -235.4101 0 1971300 -235.4101 -235.4101 0.021795018 -0.43036925 -0.25014576 0.74590006 -235.4101 0 1971400 -235.4101 -235.4101 -0.29254441 -0.48141564 0.11510771 -0.51132529 -235.4101 0 1971500 -235.4101 -235.4101 -0.12328448 0.32389563 -0.41718973 -0.27655936 -235.4101 0 1971600 -235.4101 -235.4101 -0.010991511 0.24496007 -0.18001551 -0.097919095 -235.4101 0 1971700 -235.4101 -235.4101 0.0484583 0.077278889 0.065146183 0.002949828 -235.4101 0 1971800 -235.4101 -235.4101 -0.010781347 0.34748566 -0.31503001 -0.064799684 -235.4101 0 1971900 -235.4101 -235.4101 0.0086274676 0.011840712 0.0042536893 0.0097880018 -235.4101 0 1972000 -235.4101 -235.4101 0.0015320674 0.0032119184 0.0014773152 -9.303145e-05 -235.4101 0 1972100 -235.4101 -235.4101 0.00024812763 0.0002445241 0.00036174434 0.00013811444 -235.4101 0 1972200 -235.4101 -235.4101 -2.7026192e-07 -3.4102387e-07 -2.3795702e-07 -2.3180486e-07 -235.4101 0 1972300 -235.4101 -235.4101 -4.754616e-09 3.3398556e-09 -1.0119026e-08 -7.4846779e-09 -235.4101 0 1972358 -235.4101 -235.4101 -7.3543652e-10 -2.1982195e-09 -3.542291e-10 3.4613901e-10 -235.4101 0 Loop time of 26.5837 on 1 procs for 1297 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 = -235.402479472 -235.410104811 -235.410104811 Force two-norm initial, final = 1.27882 6.73037e-12 Force max component initial, final = 1.22243 4.79332e-12 Final line search alpha, max atom move = 1 4.79332e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.782 | 23.782 | 23.782 | 0.0 | 89.46 Neigh | 0.69565 | 0.69565 | 0.69565 | 0.0 | 2.62 Comm | 0.58768 | 0.58768 | 0.58768 | 0.0 | 2.21 Output | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.00 Modify | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.13 Other | | 1.481 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1972358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972358 -235.2778 -235.2778 136.93225 -115.97628 -35.140569 561.91361 -235.2778 0 1972400 -235.28471 -235.28471 -13.082391 -38.121983 -39.996995 38.871804 -235.28471 0 1972500 -235.28522 -235.28522 -6.1157827 -0.9253064 -9.9704408 -7.4516008 -235.28522 0 1972600 -235.28526 -235.28526 0.41427368 0.63985164 0.23193265 0.37103676 -235.28526 0 1972700 -235.28526 -235.28526 -0.22685977 -0.49049976 -0.086535259 -0.10354429 -235.28526 0 1972800 -235.28526 -235.28526 -0.13638084 0.1624345 -0.21757896 -0.35399806 -235.28526 0 1972900 -235.28526 -235.28526 0.048657235 0.032025654 0.047649362 0.066296688 -235.28526 0 1973000 -235.28526 -235.28526 -0.02436289 0.0098048609 -0.048022218 -0.034871312 -235.28526 0 1973100 -235.28526 -235.28526 -0.01024184 0.0213765 -0.050134821 -0.0019671989 -235.28526 0 1973200 -235.28526 -235.28526 -6.953485e-06 -1.3876123e-05 5.3058932e-05 -6.0043264e-05 -235.28526 0 1973300 -235.28526 -235.28526 -8.7866931e-06 -2.7895016e-05 3.8871393e-05 -3.7336456e-05 -235.28526 0 1973400 -235.28526 -235.28526 -8.3358708e-08 -4.9676303e-08 -7.8482051e-08 -1.2191777e-07 -235.28526 0 1973411 -235.28526 -235.28526 3.1360202e-07 3.4325017e-07 3.3147249e-07 2.660834e-07 -235.28526 0 Loop time of 22.1745 on 1 procs for 1053 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 = -235.277802937 -235.285258554 -235.285258554 Force two-norm initial, final = 1.28525 1.24181e-09 Force max component initial, final = 1.22502 7.48763e-10 Final line search alpha, max atom move = 1 7.48763e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.428 | 19.428 | 19.428 | 0.0 | 87.62 Neigh | 1.1051 | 1.1051 | 1.1051 | 0.0 | 4.98 Comm | 0.467 | 0.467 | 0.467 | 0.0 | 2.11 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.019397 | 0.019397 | 0.019397 | 0.0 | 0.09 Other | | 1.154 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 150 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 : 1973411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973411 -235.16142 -235.16142 129.84435 -122.79798 -23.870472 536.2015 -235.16142 0 1973500 -235.16798 -235.16798 7.2712797 29.087657 10.5568 -17.830618 -235.16798 0 1973600 -235.16807 -235.16807 1.2617046 -0.55669662 3.1522561 1.1895545 -235.16807 0 1973700 -235.16808 -235.16808 0.6049687 0.9999397 0.48144285 0.33352354 -235.16808 0 1973800 -235.16808 -235.16808 0.044031572 0.12803163 0.19791637 -0.19385329 -235.16808 0 1973900 -235.16808 -235.16808 0.10684563 0.11498665 0.11353036 0.092019872 -235.16808 0 1974000 -235.16808 -235.16808 -0.038554191 -0.077395362 -0.011707018 -0.026560193 -235.16808 0 1974100 -235.16808 -235.16808 -0.0043941155 -0.014091579 0.0087938451 -0.0078846125 -235.16808 0 1974200 -235.16808 -235.16808 -2.823917e-06 3.0214995e-06 2.8225362e-06 -1.4315787e-05 -235.16808 0 1974300 -235.16808 -235.16808 -1.2123675e-07 -9.6356456e-08 -1.3044553e-07 -1.3690826e-07 -235.16808 0 1974400 -235.16808 -235.16808 -1.2852611e-09 -2.6732403e-09 4.5513103e-10 -1.6376739e-09 -235.16808 0 1974464 -235.16808 -235.16808 -7.9281179e-11 -5.0550698e-10 7.3745034e-11 1.939184e-10 -235.16808 0 Loop time of 21.6395 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.161421769 -235.168076742 -235.168076742 Force two-norm initial, final = 1.23062 2.10817e-12 Force max component initial, final = 1.16942 1.10311e-12 Final line search alpha, max atom move = 1 1.10311e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.276 | 19.276 | 19.276 | 0.0 | 89.08 Neigh | 0.85134 | 0.85134 | 0.85134 | 0.0 | 3.93 Comm | 0.30829 | 0.30829 | 0.30829 | 0.0 | 1.42 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.17 Other | | 1.168 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 127 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 : 1974464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974464 -235.05692 -235.05692 118.7495 -119.8866 -15.663052 491.79815 -235.05692 0 1974500 -235.06203 -235.06203 -21.430972 -19.129515 -35.232709 -9.9306912 -235.06203 0 1974600 -235.06239 -235.06239 -5.9231762 -3.2713321 -12.674988 -1.823208 -235.06239 0 1974700 -235.0624 -235.0624 -1.6949287 -1.7503611 -1.0975267 -2.2368985 -235.0624 0 1974800 -235.0624 -235.0624 0.066386488 -0.090362273 0.51170889 -0.22218715 -235.0624 0 1974900 -235.0624 -235.0624 -0.021202079 -0.016975936 -0.047227484 0.00059718235 -235.0624 0 1975000 -235.0624 -235.0624 0.016142623 0.010404048 0.015531842 0.022491977 -235.0624 0 1975100 -235.0624 -235.0624 0.022798354 0.022331719 0.020501002 0.025562342 -235.0624 0 1975200 -235.0624 -235.0624 0.0013941637 0.0062171663 -0.0023898849 0.0003552096 -235.0624 0 1975300 -235.0624 -235.0624 0.005096003 0.0053206307 0.0057632226 0.0042041558 -235.0624 0 1975400 -235.0624 -235.0624 -0.00020998425 0.0011693046 -0.0020153871 0.00021612974 -235.0624 0 1975500 -235.0624 -235.0624 -0.00096037846 -0.0025298551 0.0011555465 -0.0015068268 -235.0624 0 1975600 -235.0624 -235.0624 -7.3470921e-07 6.8557534e-08 5.8687601e-09 -2.2785539e-06 -235.0624 0 1975700 -235.0624 -235.0624 2.3732712e-09 2.1794954e-09 3.6407678e-09 1.2995504e-09 -235.0624 0 1975800 -235.0624 -235.0624 2.9669782e-08 3.8361673e-08 2.3379379e-08 2.7268293e-08 -235.0624 0 1975898 -235.0624 -235.0624 -1.2768559e-09 -1.6663289e-09 3.362543e-10 -2.500493e-09 -235.0624 0 Loop time of 28.6904 on 1 procs for 1434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.056923013 -235.062404675 -235.062404675 Force two-norm initial, final = 1.13145 7.01778e-12 Force max component initial, final = 1.07299 5.45501e-12 Final line search alpha, max atom move = 1 5.45501e-12 Iterations, force evaluations = 1434 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.573 | 25.573 | 25.573 | 0.0 | 89.13 Neigh | 0.91512 | 0.91512 | 0.91512 | 0.0 | 3.19 Comm | 0.61101 | 0.61101 | 0.61101 | 0.0 | 2.13 Output | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Modify | 0.020294 | 0.020294 | 0.020294 | 0.0 | 0.07 Other | | 1.571 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 1975898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975898 -234.96663 -234.96663 103.35473 -110.44471 -9.9077676 430.41665 -234.96663 0 1975900 -234.96695 -234.96695 31.793224 59.982081 54.817098 -19.419507 -234.96695 0 1976000 -234.97077 -234.97077 9.8992562 15.591767 9.2646493 4.841352 -234.97077 0 1976100 -234.9708 -234.9708 0.110963 0.23320647 0.13431337 -0.03463083 -234.9708 0 1976200 -234.9708 -234.9708 0.265405 0.86472965 -0.55109144 0.4825768 -234.9708 0 1976300 -234.9708 -234.9708 0.013475438 0.091002251 0.06597345 -0.11654939 -234.9708 0 1976400 -234.9708 -234.9708 0.024969044 -0.034090636 0.079377592 0.029620175 -234.9708 0 1976500 -234.9708 -234.9708 0.010867319 0.00037914551 0.026145193 0.0060776194 -234.9708 0 1976600 -234.9708 -234.9708 0.0038545747 -0.0057579902 0.0079656579 0.0093560563 -234.9708 0 1976700 -234.9708 -234.9708 -2.2429132e-05 -0.00010068071 2.4854061e-05 8.5392513e-06 -234.9708 0 1976800 -234.9708 -234.9708 -1.3145266e-05 -1.2796475e-05 -1.4164183e-05 -1.247514e-05 -234.9708 0 1976900 -234.9708 -234.9708 -1.517305e-08 -2.0699558e-08 -1.519709e-08 -9.6225026e-09 -234.9708 0 1976996 -234.9708 -234.9708 -3.9641457e-10 -2.4397331e-10 4.5412165e-10 -1.399392e-09 -234.9708 0 Loop time of 22.1827 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.966633966 -234.970798261 -234.970798261 Force two-norm initial, final = 0.992803 4.62937e-12 Force max component initial, final = 0.93941 3.05404e-12 Final line search alpha, max atom move = 1 3.05404e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.894 | 19.894 | 19.894 | 0.0 | 89.68 Neigh | 0.55085 | 0.55085 | 0.55085 | 0.0 | 2.48 Comm | 0.53292 | 0.53292 | 0.53292 | 0.0 | 2.40 Output | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.00 Modify | 0.0035017 | 0.0035017 | 0.0035017 | 0.0 | 0.02 Other | | 1.201 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1976996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976996 -234.892 -234.892 85.779109 -95.651055 -6.0060822 358.99446 -234.892 0 1977000 -234.89366 -234.89366 -298.37644 -168.59642 -468.75556 -257.77735 -234.89366 0 1977100 -234.89485 -234.89485 -0.12874168 3.125447 2.1540556 -5.6657277 -234.89485 0 1977200 -234.89488 -234.89488 0.2939291 2.4335462 0.42051017 -1.9722691 -234.89488 0 1977300 -234.89488 -234.89488 -0.44650853 0.46576223 -0.25944946 -1.5458383 -234.89488 0 1977400 -234.89489 -234.89489 0.037502239 0.21532394 -0.026369768 -0.076447451 -234.89489 0 1977500 -234.89489 -234.89489 0.062203556 0.12588296 0.15795478 -0.097227073 -234.89489 0 1977600 -234.89489 -234.89489 0.016849414 0.019684909 0.0044227054 0.026440629 -234.89489 0 1977700 -234.89489 -234.89489 0.00068002405 -0.025359633 0.02479821 0.0026014953 -234.89489 0 1977800 -234.89489 -234.89489 9.2524274e-05 -0.0012724309 -7.0477864e-05 0.0016204815 -234.89489 0 1977900 -234.89489 -234.89489 4.5624032e-07 7.794514e-07 5.7230269e-07 1.696686e-08 -234.89489 0 1978000 -234.89489 -234.89489 -3.0362365e-09 -1.6958561e-09 -1.2757577e-08 5.3447231e-09 -234.89489 0 1978100 -234.89489 -234.89489 1.8673876e-09 2.0215313e-09 2.5841714e-09 9.9646001e-10 -234.89489 0 1978189 -234.89489 -234.89489 1.2065371e-10 2.7120161e-09 -1.6845472e-09 -6.6550779e-10 -234.89489 0 Loop time of 23.9615 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.892000301 -234.894885419 -234.894885419 Force two-norm initial, final = 0.829844 7.73868e-12 Force max component initial, final = 0.783779 5.92332e-12 Final line search alpha, max atom move = 1 5.92332e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.482 | 21.482 | 21.482 | 0.0 | 89.65 Neigh | 0.69707 | 0.69707 | 0.69707 | 0.0 | 2.91 Comm | 0.49088 | 0.49088 | 0.49088 | 0.0 | 2.05 Output | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.00 Modify | 0.0032897 | 0.0032897 | 0.0032897 | 0.0 | 0.01 Other | | 1.287 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 113 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 : 1978189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978189 -234.83387 -234.83387 67.174336 -76.561553 -3.55616 281.64072 -234.83387 0 1978200 -234.83527 -234.83527 -1.6159111 0.42103259 -3.5713558 -1.69741 -234.83527 0 1978300 -234.83563 -234.83563 -0.090155487 0.72513296 -0.86219123 -0.13340819 -234.83563 0 1978400 -234.83564 -234.83564 -0.13232189 -0.030699994 -0.22717541 -0.13909025 -234.83564 0 1978500 -234.83564 -234.83564 0.28899803 0.15749576 0.40513756 0.30436078 -234.83564 0 1978600 -234.83564 -234.83564 0.017865337 0.036174002 0.023190821 -0.0057688119 -234.83564 0 1978700 -234.83564 -234.83564 0.038171858 0.035651128 0.088178791 -0.0093143445 -234.83564 0 1978800 -234.83564 -234.83564 0.0017923647 0.002803107 0.0087472276 -0.0061732406 -234.83564 0 1978900 -234.83564 -234.83564 1.1798729e-05 -3.4611914e-06 1.6903569e-05 2.1953809e-05 -234.83564 0 1979000 -234.83564 -234.83564 -5.3548721e-07 1.8376005e-06 -5.3651139e-07 -2.9075507e-06 -234.83564 0 1979100 -234.83564 -234.83564 5.8112801e-09 1.2940514e-08 9.1990296e-09 -4.7057035e-09 -234.83564 0 1979147 -234.83564 -234.83564 -8.6348004e-09 -1.7986172e-08 4.2489907e-09 -1.216722e-08 -234.83564 0 Loop time of 19.3396 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.833867014 -234.835639619 -234.835639619 Force two-norm initial, final = 0.651822 5.07808e-11 Force max component initial, final = 0.615064 3.92912e-11 Final line search alpha, max atom move = 1 3.92912e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.405 | 17.405 | 17.405 | 0.0 | 90.00 Neigh | 0.5725 | 0.5725 | 0.5725 | 0.0 | 2.96 Comm | 0.41075 | 0.41075 | 0.41075 | 0.0 | 2.12 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.035456 | 0.035456 | 0.035456 | 0.0 | 0.18 Other | | 0.9155 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 1979147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979147 -234.7927 -234.7927 47.335132 -55.846746 -1.639184 199.49133 -234.7927 0 1979200 -234.79357 -234.79357 -1.2708019 2.2259412 -0.49614058 -5.5422065 -234.79357 0 1979300 -234.79359 -234.79359 0.31167768 0.3254399 0.23510327 0.37448986 -234.79359 0 1979400 -234.7936 -234.7936 -0.62193701 -0.75785344 -0.15121316 -0.95674444 -234.7936 0 1979500 -234.7936 -234.7936 0.028652361 0.34151646 -0.10885852 -0.14670086 -234.7936 0 1979600 -234.7936 -234.7936 -0.020681351 -0.017915732 -0.05398918 0.0098608594 -234.7936 0 1979700 -234.7936 -234.7936 -0.0038207114 -0.0028780276 -0.0040530839 -0.0045310226 -234.7936 0 1979742 -234.7936 -234.7936 0.0023632108 0.0012747574 0.019145323 -0.013330448 -234.7936 0 Loop time of 11.9547 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.792695318 -234.793595201 -234.793595201 Force two-norm initial, final = 0.462699 5.15413e-05 Force max component initial, final = 0.435757 4.18249e-05 Final line search alpha, max atom move = 1 4.18249e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.764 | 10.764 | 10.764 | 0.0 | 90.04 Neigh | 0.36083 | 0.36083 | 0.36083 | 0.0 | 3.02 Comm | 0.32502 | 0.32502 | 0.32502 | 0.0 | 2.72 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.02 Other | | 0.5024 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 1979742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979742 -234.76871 -234.76871 27.318041 -32.933726 -0.81875526 115.7066 -234.76871 0 1979800 -234.76901 -234.76901 0.34856513 -0.78913113 0.08657562 1.7482509 -234.76901 0 1979900 -234.76902 -234.76902 0.27683329 0.74617805 -0.27351068 0.3578325 -234.76902 0 1980000 -234.76902 -234.76902 0.059563728 0.052373251 0.22104807 -0.09473014 -234.76902 0 1980100 -234.76902 -234.76902 -0.00087781242 0.029318213 -0.02383484 -0.0081168105 -234.76902 0 1980200 -234.76902 -234.76902 -0.002712476 0.0018085023 -0.0026752738 -0.0072706565 -234.76902 0 1980300 -234.76902 -234.76902 5.1755305e-05 0.0022127149 -0.0009934289 -0.0010640201 -234.76902 0 1980400 -234.76902 -234.76902 0.0011929949 0.00079449227 0.0015305009 0.0012539914 -234.76902 0 1980417 -234.76902 -234.76902 -1.1567525e-05 -6.5934798e-05 2.4035906e-05 7.1963159e-06 -234.76902 0 Loop time of 13.2669 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.768705169 -234.769019842 -234.769019842 Force two-norm initial, final = 0.268892 5.46651e-07 Force max component initial, final = 0.252782 1.44064e-07 Final line search alpha, max atom move = 1 1.44064e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.033 | 12.033 | 12.033 | 0.0 | 90.70 Neigh | 0.25632 | 0.25632 | 0.25632 | 0.0 | 1.93 Comm | 0.18599 | 0.18599 | 0.18599 | 0.0 | 1.40 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.01 Other | | 0.7897 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 1980417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980417 -234.762 -234.762 8.0043446 -8.816351 -0.16218825 32.991573 -234.762 0 1980500 -234.76204 -234.76204 0.2890993 0.98680355 -0.019274742 -0.10023091 -234.76204 0 1980600 -234.76204 -234.76204 -0.05817526 -0.44320094 -0.12084805 0.38952321 -234.76204 0 1980700 -234.76204 -234.76204 0.1150508 0.12618242 0.065076285 0.15389369 -234.76204 0 1980800 -234.76204 -234.76204 0.0033346356 0.0043061997 0.00030512029 0.0053925868 -234.76204 0 1980900 -234.76204 -234.76204 4.3216215e-05 -0.00015833524 0.00022528984 6.269405e-05 -234.76204 0 1981000 -234.76204 -234.76204 2.9135327e-06 -1.3440858e-06 -1.1402917e-06 1.1224976e-05 -234.76204 0 1981100 -234.76204 -234.76204 3.8566372e-07 2.5345584e-07 7.0322194e-07 2.0031337e-07 -234.76204 0 1981114 -234.76204 -234.76204 4.4797405e-08 1.1178386e-07 2.0216674e-07 -1.7955838e-07 -234.76204 0 Loop time of 13.6086 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 = -234.762002757 -234.762039488 -234.762039488 Force two-norm initial, final = 0.077065 6.42972e-10 Force max component initial, final = 0.0720826 4.41719e-10 Final line search alpha, max atom move = 1 4.41719e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.486 | 12.486 | 12.486 | 0.0 | 91.75 Neigh | 0.14086 | 0.14086 | 0.14086 | 0.0 | 1.04 Comm | 0.30451 | 0.30451 | 0.30451 | 0.0 | 2.24 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.13 Other | | 0.6591 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 1981114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981114 -234.77264 -234.77264 -11.85664 13.761127 0.73606359 -50.06711 -234.77264 0 1981200 -234.7727 -234.7727 -1.1260145 0.1830486 -3.3916049 -0.16948722 -234.7727 0 1981300 -234.7727 -234.7727 0.32042862 0.54886291 -0.76917888 1.1816018 -234.7727 0 1981400 -234.7727 -234.7727 -0.39196151 0.23024947 -0.86743823 -0.53869578 -234.7727 0 1981500 -234.7727 -234.7727 -0.044551336 -0.1371395 -0.16507348 0.16855897 -234.7727 0 1981600 -234.7727 -234.7727 -0.0089807769 -0.027533894 -0.036253651 0.036845214 -234.7727 0 1981700 -234.7727 -234.7727 -0.00023573911 -0.00078810958 -0.020524827 0.020605719 -234.7727 0 1981800 -234.7727 -234.7727 0.0036203029 -0.0040802853 -0.0005508021 0.015491996 -234.7727 0 1981900 -234.7727 -234.7727 -7.1836194e-05 -0.00013043941 5.6805672e-05 -0.00014187485 -234.7727 0 1982000 -234.7727 -234.7727 1.3724659e-07 1.1408535e-06 1.0861449e-06 -1.8152587e-06 -234.7727 0 1982100 -234.7727 -234.7727 1.0048421e-09 -1.446358e-09 1.7426581e-09 2.7182262e-09 -234.7727 0 1982102 -234.7727 -234.7727 -1.1510697e-08 -7.271512e-09 -7.2906422e-09 -1.9969937e-08 -234.7727 0 Loop time of 19.1449 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.772635587 -234.772704433 -234.772704433 Force two-norm initial, final = 0.116438 5.5544e-11 Force max component initial, final = 0.109394 4.36333e-11 Final line search alpha, max atom move = 1 4.36333e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.501 | 17.501 | 17.501 | 0.0 | 91.41 Neigh | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.66 Comm | 0.40352 | 0.40352 | 0.40352 | 0.0 | 2.11 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.01887 | 0.01887 | 0.01887 | 0.0 | 0.10 Other | | 1.094 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 1982102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982102 -234.80056 -234.80056 -30.994694 36.347596 1.0494627 -130.38114 -234.80056 0 1982200 -234.80096 -234.80096 0.053300591 0.42421022 -0.0069299996 -0.25737845 -234.80096 0 1982300 -234.80096 -234.80096 -0.46461076 -0.29970638 -0.41297835 -0.68114755 -234.80096 0 1982400 -234.80096 -234.80096 -0.046106561 0.05530135 -0.068361777 -0.12525926 -234.80096 0 1982500 -234.80096 -234.80096 -0.16104039 -0.30207706 0.10909639 -0.29014049 -234.80096 0 1982600 -234.80096 -234.80096 0.0092447152 0.014529359 0.017819873 -0.0046150865 -234.80096 0 1982700 -234.80096 -234.80096 0.01624399 0.026351991 0.0019545846 0.020425395 -234.80096 0 1982800 -234.80096 -234.80096 0.0039892669 -0.00095103401 0.0045650333 0.0083538013 -234.80096 0 1982900 -234.80096 -234.80096 -2.7321791e-06 7.3943494e-06 -3.683403e-06 -1.1907484e-05 -234.80096 0 1982968 -234.80096 -234.80096 -2.4507486e-07 -1.0082394e-07 -3.7174431e-07 -2.6265634e-07 -234.80096 0 Loop time of 16.9534 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.800555394 -234.800960806 -234.800960806 Force two-norm initial, final = 0.302417 1.02208e-09 Force max component initial, final = 0.284863 8.12139e-10 Final line search alpha, max atom move = 1 8.12139e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.399 | 15.399 | 15.399 | 0.0 | 90.83 Neigh | 0.28313 | 0.28313 | 0.28313 | 0.0 | 1.67 Comm | 0.49447 | 0.49447 | 0.49447 | 0.0 | 2.92 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.01 Other | | 0.774 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 1982968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982968 -234.84562 -234.84562 -49.613557 57.397552 1.9670715 -208.2053 -234.84562 0 1983000 -234.84658 -234.84658 -1.7593371 -3.4605447 3.4087765 -5.226243 -234.84658 0 1983100 -234.84664 -234.84664 2.2905304 2.9437622 -3.1356112 7.06344 -234.84664 0 1983200 -234.84665 -234.84665 -0.063333133 -0.31178746 1.0183302 -0.89654218 -234.84665 0 1983300 -234.84665 -234.84665 0.34737915 0.4409364 -0.2842512 0.88545227 -234.84665 0 1983400 -234.84665 -234.84665 0.0083169449 0.01704015 0.036634248 -0.028723562 -234.84665 0 1983500 -234.84665 -234.84665 0.093962802 0.065115921 0.24244094 -0.025668455 -234.84665 0 1983536 -234.84665 -234.84665 0.0031270818 -0.0029738039 0.0026637854 0.0096912639 -234.84665 0 Loop time of 12.2802 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.845620732 -234.846649887 -234.846649887 Force two-norm initial, final = 0.482369 3.67326e-05 Force max component initial, final = 0.454849 2.11722e-05 Final line search alpha, max atom move = 1 2.11722e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.233 | 10.233 | 10.233 | 0.0 | 83.33 Neigh | 1.267 | 1.267 | 1.267 | 0.0 | 10.32 Comm | 0.29144 | 0.29144 | 0.29144 | 0.0 | 2.37 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.01 Other | | 0.487 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983536 -234.90754 -234.90754 -67.992226 75.278436 3.6161967 -282.87131 -234.90754 0 1983600 -234.90938 -234.90938 0.088247195 6.509205 -8.6920555 2.4475921 -234.90938 0 1983700 -234.90945 -234.90945 -0.15446217 -0.63218023 -1.1817974 1.3505911 -234.90945 0 1983800 -234.90946 -234.90946 0.13772811 0.17453574 -0.84458222 1.0832308 -234.90946 0 1983900 -234.90946 -234.90946 -0.43201963 -0.73397278 -0.3045502 -0.25753589 -234.90946 0 1984000 -234.90946 -234.90946 -0.038782495 -0.066921326 -0.040454794 -0.0089713647 -234.90946 0 1984100 -234.90946 -234.90946 -0.013486572 -0.036441628 -0.0046829768 0.00066488906 -234.90946 0 1984200 -234.90946 -234.90946 -0.019180478 -0.016929891 -0.035936958 -0.0046745864 -234.90946 0 1984300 -234.90946 -234.90946 7.981142e-06 -0.0002413981 0.00047528133 -0.0002099398 -234.90946 0 1984400 -234.90946 -234.90946 1.7763791e-05 -1.0321382e-05 -2.5896318e-06 6.6202388e-05 -234.90946 0 1984500 -234.90946 -234.90946 2.2916278e-07 3.2276411e-07 1.9710194e-07 1.6762228e-07 -234.90946 0 1984600 -234.90946 -234.90946 -2.0003386e-09 -5.8635403e-09 5.5140757e-09 -5.6515512e-09 -234.90946 0 1984617 -234.90946 -234.90946 9.068779e-10 -4.1157472e-09 7.1406582e-09 -3.0427726e-10 -234.90946 0 Loop time of 21.5656 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.907543483 -234.909456584 -234.909456584 Force two-norm initial, final = 0.653715 1.8238e-11 Force max component initial, final = 0.617861 1.55941e-11 Final line search alpha, max atom move = 1 1.55941e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.119 | 19.119 | 19.119 | 0.0 | 88.66 Neigh | 0.75112 | 0.75112 | 0.75112 | 0.0 | 3.48 Comm | 0.45712 | 0.45712 | 0.45712 | 0.0 | 2.12 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.00 Modify | 0.0029163 | 0.0029163 | 0.0029163 | 0.0 | 0.01 Other | | 1.235 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 1984617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984617 -234.98576 -234.98576 -83.813484 92.152438 6.3200219 -349.91291 -234.98576 0 1984700 -234.98868 -234.98868 -2.1098579 1.3278139 4.2314874 -11.888875 -234.98868 0 1984800 -234.98874 -234.98874 0.26435274 0.036395207 0.075912958 0.68075006 -234.98874 0 1984900 -234.98875 -234.98875 0.23366468 0.041238192 0.42911954 0.2306363 -234.98875 0 1985000 -234.98875 -234.98875 0.14896965 0.18493434 0.25044169 0.011532932 -234.98875 0 1985100 -234.98875 -234.98875 0.00025032946 -0.0047556713 -0.0026139897 0.0081206493 -234.98875 0 1985200 -234.98875 -234.98875 0.00025640233 0.00026885092 -2.9890993e-05 0.00053024707 -234.98875 0 1985300 -234.98875 -234.98875 0.00015029581 0.00018666392 0.00017358896 9.0634548e-05 -234.98875 0 1985400 -234.98875 -234.98875 -1.5436771e-09 -7.4655677e-08 1.1388743e-07 -4.3862779e-08 -234.98875 0 1985500 -234.98875 -234.98875 3.8768483e-10 2.4063664e-09 9.7840445e-10 -2.2217164e-09 -234.98875 0 1985535 -234.98875 -234.98875 -2.9389639e-09 -4.0100383e-09 -8.2423981e-10 -3.9826137e-09 -234.98875 0 Loop time of 18.3818 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.985758589 -234.988745763 -234.988745763 Force two-norm initial, final = 0.80825 1.50093e-11 Force max component initial, final = 0.764119 8.75338e-12 Final line search alpha, max atom move = 1 8.75338e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.229 | 16.229 | 16.229 | 0.0 | 88.29 Neigh | 0.72952 | 0.72952 | 0.72952 | 0.0 | 3.97 Comm | 0.39435 | 0.39435 | 0.39435 | 0.0 | 2.15 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0026736 | 0.0026736 | 0.0026736 | 0.0 | 0.01 Other | | 1.026 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1985535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985535 -235.07926 -235.07926 -98.479576 103.97026 10.565126 -409.97411 -235.07926 0 1985600 -235.08333 -235.08333 -2.0877597 -6.5978865 0.31903048 0.01557686 -235.08333 0 1985700 -235.08344 -235.08344 0.1343385 -0.68670297 -0.71887087 1.8085893 -235.08344 0 1985800 -235.08345 -235.08345 -0.68488938 -0.89897972 -1.0112289 -0.14445957 -235.08345 0 1985900 -235.08345 -235.08345 -0.16267955 -0.73607061 0.30692538 -0.058893419 -235.08345 0 1986000 -235.08345 -235.08345 0.041718273 -0.13744549 0.16143802 0.10116229 -235.08345 0 1986100 -235.08345 -235.08345 0.031036502 -0.019813723 -0.043170455 0.15609368 -235.08345 0 1986200 -235.08345 -235.08345 -0.0055366131 0.016908414 -0.014325881 -0.019192372 -235.08345 0 1986300 -235.08345 -235.08345 -0.00075888787 -0.0016712294 -0.00053953978 -6.5894425e-05 -235.08345 0 1986361 -235.08345 -235.08345 1.6558748e-05 4.7221784e-05 1.9429659e-05 -1.69752e-05 -235.08345 0 Loop time of 16.6208 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.079256546 -235.083446944 -235.083446944 Force two-norm initial, final = 0.945006 2.65374e-07 Force max component initial, final = 0.895024 1.03042e-07 Final line search alpha, max atom move = 1 1.03042e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 87.98 Neigh | 0.62682 | 0.62682 | 0.62682 | 0.0 | 3.77 Comm | 0.43647 | 0.43647 | 0.43647 | 0.0 | 2.63 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0022767 | 0.0022767 | 0.0022767 | 0.0 | 0.01 Other | | 0.9322 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986361 -235.18639 -235.18639 -110.62767 110.31252 15.999146 -458.19468 -235.18639 0 1986400 -235.19146 -235.19146 -13.268096 -35.595714 -8.1385835 3.9300089 -235.19146 0 1986500 -235.19174 -235.19174 0.57109098 -2.312285 3.2931325 0.73242548 -235.19174 0 1986600 -235.19175 -235.19175 -0.96621409 -1.6649982 -0.78412371 -0.4495204 -235.19175 0 1986700 -235.19175 -235.19175 -0.48628351 0.1505501 -0.46238218 -1.1470184 -235.19175 0 1986800 -235.19175 -235.19175 0.01491921 -0.063775492 0.027731389 0.080801733 -235.19175 0 1986900 -235.19175 -235.19175 -0.029814717 -0.051518479 -0.0098630364 -0.028062637 -235.19175 0 1987000 -235.19175 -235.19175 0.0015959755 -0.021462871 0.014017502 0.012233296 -235.19175 0 1987100 -235.19175 -235.19175 -6.9479803e-06 0.0022295076 0.00082245031 -0.0030728019 -235.19175 0 1987200 -235.19175 -235.19175 -5.1757122e-06 -0.0001570683 -0.00011972397 0.00026126513 -235.19175 0 1987300 -235.19175 -235.19175 7.5778304e-08 6.7349265e-08 6.0465513e-08 9.9520132e-08 -235.19175 0 1987400 -235.19175 -235.19175 -1.2984629e-08 -1.7594688e-08 -2.748109e-08 6.1218919e-09 -235.19175 0 1987438 -235.19175 -235.19175 3.8301997e-10 1.0766983e-09 -9.939138e-10 1.0662754e-09 -235.19175 0 Loop time of 21.5715 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186388559 -235.191754014 -235.191754014 Force two-norm initial, final = 1.05361 7.47244e-12 Force max component initial, final = 0.999965 2.34853e-12 Final line search alpha, max atom move = 1 2.34853e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.173 | 19.173 | 19.173 | 0.0 | 88.88 Neigh | 0.7429 | 0.7429 | 0.7429 | 0.0 | 3.44 Comm | 0.34366 | 0.34366 | 0.34366 | 0.0 | 1.59 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.00 Modify | 0.019274 | 0.019274 | 0.019274 | 0.0 | 0.09 Other | | 1.292 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1987438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987438 -235.30449 -235.30449 -120.10934 110.31927 23.807711 -494.45501 -235.30449 0 1987500 -235.3107 -235.3107 -2.0375099 -2.7036427 6.9020423 -10.310929 -235.3107 0 1987600 -235.31087 -235.31087 -0.41116073 0.86487947 -3.1523175 1.0539559 -235.31087 0 1987700 -235.31087 -235.31087 -0.28014828 -0.81896347 0.05652581 -0.078007167 -235.31087 0 1987800 -235.31087 -235.31087 -1.2903602 -1.5392299 -1.0828188 -1.2490318 -235.31087 0 1987900 -235.31088 -235.31088 -0.018745973 0.073270251 -0.035794054 -0.093714116 -235.31088 0 1988000 -235.31088 -235.31088 -0.0015615469 -0.0015257028 -0.0018717216 -0.0012872163 -235.31088 0 1988100 -235.31088 -235.31088 1.0375905e-05 -1.0593682e-05 1.3083436e-05 2.863796e-05 -235.31088 0 1988103 -235.31088 -235.31088 -1.211524e-05 -3.228862e-05 -0.00020327776 0.00019922066 -235.31088 0 Loop time of 13.603 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.304491087 -235.31087523 -235.31087523 Force two-norm initial, final = 1.13336 6.30975e-07 Force max component initial, final = 1.07871 4.43332e-07 Final line search alpha, max atom move = 1 4.43332e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.791 | 11.791 | 11.791 | 0.0 | 86.68 Neigh | 0.67317 | 0.67317 | 0.67317 | 0.0 | 4.95 Comm | 0.38816 | 0.38816 | 0.38816 | 0.0 | 2.85 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0019772 | 0.0019772 | 0.0019772 | 0.0 | 0.01 Other | | 0.7483 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 1988103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988103 -235.42966 -235.42966 -123.98809 102.56927 34.319373 -508.85291 -235.42966 0 1988200 -235.43646 -235.43646 20.060176 11.121457 8.1585957 40.900476 -235.43646 0 1988300 -235.43664 -235.43664 -0.4975201 -2.3309091 3.6756912 -2.8373424 -235.43664 0 1988400 -235.43665 -235.43665 -0.75607275 0.28985581 -1.4915873 -1.0664868 -235.43665 0 1988500 -235.43666 -235.43666 -1.8847332 -3.0232323 -0.43390986 -2.1970576 -235.43666 0 1988600 -235.43666 -235.43666 0.083228427 0.0059173639 0.10787537 0.13589255 -235.43666 0 1988700 -235.43666 -235.43666 0.025873007 -0.065893329 0.090521877 0.052990473 -235.43666 0 1988800 -235.43666 -235.43666 0.026559755 0.0084959838 0.0017442757 0.069439005 -235.43666 0 1988900 -235.43666 -235.43666 -0.06146926 -0.09226025 -0.041911327 -0.050236204 -235.43666 0 1989000 -235.43666 -235.43666 -0.0038701431 0.002811271 0.0030931919 -0.017514892 -235.43666 0 1989100 -235.43666 -235.43666 -0.0070600841 -0.0025245525 -0.010105321 -0.0085503791 -235.43666 0 1989173 -235.43666 -235.43666 -0.00069295419 -0.00034780699 -0.00062313387 -0.0011079217 -235.43666 0 Loop time of 22.2685 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429662549 -235.436656078 -235.436656078 Force two-norm initial, final = 1.16314 5.52213e-06 Force max component initial, final = 1.10969 2.41649e-06 Final line search alpha, max atom move = 1 2.41649e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.135 | 19.135 | 19.135 | 0.0 | 85.93 Neigh | 1.5012 | 1.5012 | 1.5012 | 0.0 | 6.74 Comm | 0.64847 | 0.64847 | 0.64847 | 0.0 | 2.91 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0032079 | 0.0032079 | 0.0032079 | 0.0 | 0.01 Other | | 0.9803 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 218 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989173 -235.55641 -235.55641 -123.64695 84.383688 48.391473 -503.71601 -235.55641 0 1989200 -235.56284 -235.56284 3.0100005 6.7134795 -2.1504993 4.4670212 -235.56284 0 1989300 -235.56338 -235.56338 1.671389 -3.1873713 3.4068436 4.7946945 -235.56338 0 1989400 -235.5634 -235.5634 0.31838304 0.30946371 0.17143795 0.47424746 -235.5634 0 1989500 -235.56341 -235.56341 0.12102858 0.41662096 0.23822123 -0.29175644 -235.56341 0 1989600 -235.56341 -235.56341 -0.35367969 -0.45761126 -0.29404631 -0.30938151 -235.56341 0 1989700 -235.56341 -235.56341 -0.054113403 -0.16318535 -0.097912703 0.098757844 -235.56341 0 1989800 -235.56341 -235.56341 0.13701693 0.23039586 0.27702747 -0.096372545 -235.56341 0 1989900 -235.56341 -235.56341 0.030892548 0.024412757 0.033234059 0.035030828 -235.56341 0 1990000 -235.56341 -235.56341 0.0013113492 0.01581128 -0.010258324 -0.0016189082 -235.56341 0 1990100 -235.56341 -235.56341 7.0467992e-06 5.1356902e-06 1.5574493e-05 4.3021402e-07 -235.56341 0 1990200 -235.56341 -235.56341 3.6800377e-06 3.2126858e-06 2.5539492e-06 5.273478e-06 -235.56341 0 1990300 -235.56341 -235.56341 -1.1160985e-08 -1.5259256e-08 -1.4100202e-08 -4.1234958e-09 -235.56341 0 1990338 -235.56341 -235.56341 8.5422903e-09 -1.1376537e-08 4.3160539e-08 -6.1571302e-09 -235.56341 0 Loop time of 23.5858 on 1 procs for 1165 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.556407043 -235.563406223 -235.563406223 Force two-norm initial, final = 1.14743 9.94673e-11 Force max component initial, final = 1.09806 9.40542e-11 Final line search alpha, max atom move = 1 9.40542e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.724 | 20.724 | 20.724 | 0.0 | 87.87 Neigh | 1.1759 | 1.1759 | 1.1759 | 0.0 | 4.99 Comm | 0.46917 | 0.46917 | 0.46917 | 0.0 | 1.99 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.0031686 | 0.0031686 | 0.0031686 | 0.0 | 0.01 Other | | 1.213 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 166 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 : 1990338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990338 -235.67763 -235.67763 -117.0849 55.498862 64.586684 -471.34025 -235.67763 0 1990400 -235.68344 -235.68344 5.4229127 -4.3916011 -32.767063 53.427402 -235.68344 0 1990500 -235.68385 -235.68385 -2.3815148 -4.1532251 3.7140943 -6.7054137 -235.68385 0 1990600 -235.6839 -235.6839 0.47925594 -0.8197817 1.2793711 0.97817841 -235.6839 0 1990700 -235.6839 -235.6839 0.42934148 -3.5105305 2.0845755 2.7139795 -235.6839 0 1990800 -235.6839 -235.6839 -0.13484649 0.40531961 -0.85364269 0.043783618 -235.6839 0 1990900 -235.6839 -235.6839 0.071188658 -0.19169951 0.36475179 0.04051369 -235.6839 0 1991000 -235.6839 -235.6839 -0.010175096 0.052469329 0.11281339 -0.19580801 -235.6839 0 1991100 -235.6839 -235.6839 -0.023320907 -0.045267402 -0.029596577 0.0049012584 -235.6839 0 1991200 -235.6839 -235.6839 3.3590554e-07 -0.00010832595 5.4349419e-05 5.4984248e-05 -235.6839 0 1991300 -235.6839 -235.6839 -2.5095604e-08 2.3158994e-08 1.1357866e-07 -2.1202446e-07 -235.6839 0 1991400 -235.6839 -235.6839 5.065441e-09 5.8187362e-10 1.2754909e-08 1.8595405e-09 -235.6839 0 1991430 -235.6839 -235.6839 1.9905971e-09 -5.2485638e-09 9.595312e-09 1.6250431e-09 -235.6839 0 Loop time of 23.0066 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.677632545 -235.683902707 -235.683902707 Force two-norm initial, final = 1.07164 4.73122e-11 Force max component initial, final = 1.02711 2.09019e-11 Final line search alpha, max atom move = 1 2.09019e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 84.11 Neigh | 1.732 | 1.732 | 1.732 | 0.0 | 7.53 Comm | 0.5244 | 0.5244 | 0.5244 | 0.0 | 2.28 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.00 Modify | 0.035872 | 0.035872 | 0.035872 | 0.0 | 0.16 Other | | 1.362 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 262 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991430 -235.78511 -235.78511 -103.17704 16.238326 84.047896 -409.81734 -235.78511 0 1991500 -235.78981 -235.78981 -0.66780025 2.7329622 1.7089673 -6.4453303 -235.78981 0 1991600 -235.78994 -235.78994 0.32051593 0.66473061 1.1232295 -0.82641232 -235.78994 0 1991700 -235.78994 -235.78994 0.18977298 0.31998572 -0.11428415 0.36361737 -235.78994 0 1991800 -235.78995 -235.78995 0.33086559 0.42121483 0.36670778 0.20467417 -235.78995 0 1991900 -235.78995 -235.78995 0.094664337 0.086927909 0.070079733 0.12698537 -235.78995 0 1992000 -235.78995 -235.78995 -0.020576058 -0.035763851 -0.042213001 0.016248678 -235.78995 0 1992100 -235.78995 -235.78995 -0.0052625851 0.0014948317 0.0028436438 -0.020126231 -235.78995 0 1992200 -235.78995 -235.78995 -8.2572809e-05 -4.5977381e-05 -0.00010474822 -9.6992825e-05 -235.78995 0 1992300 -235.78995 -235.78995 3.5250812e-09 -2.425562e-08 4.5169625e-08 -1.0338762e-08 -235.78995 0 1992400 -235.78995 -235.78995 1.5610065e-09 4.2357381e-09 -6.1459971e-11 5.0874145e-10 -235.78995 0 1992471 -235.78995 -235.78995 -3.3567539e-09 -7.4690167e-09 6.2492613e-10 -3.2261712e-09 -235.78995 0 Loop time of 20.9973 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.785107906 -235.789945625 -235.789945625 Force two-norm initial, final = 0.936716 1.82241e-11 Force max component initial, final = 0.892741 1.62641e-11 Final line search alpha, max atom move = 1 1.62641e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 87.63 Neigh | 0.91722 | 0.91722 | 0.91722 | 0.0 | 4.37 Comm | 0.4856 | 0.4856 | 0.4856 | 0.0 | 2.31 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.019195 | 0.019195 | 0.019195 | 0.0 | 0.09 Other | | 1.175 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 134 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 : 1992471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992471 -235.87053 -235.87053 -81.57261 -29.794423 105.38923 -320.31263 -235.87053 0 1992500 -235.87323 -235.87323 -20.391294 -66.777142 -6.9281132 12.531373 -235.87323 0 1992600 -235.87354 -235.87354 4.8232657 7.3257429 2.1425128 5.0015413 -235.87354 0 1992700 -235.87355 -235.87355 -0.093823943 -0.0069378494 -0.24118693 -0.033347046 -235.87355 0 1992800 -235.87355 -235.87355 0.14743208 -0.0055188812 0.14397296 0.30384215 -235.87355 0 1992900 -235.87355 -235.87355 0.1234997 0.1163419 0.15126613 0.10289105 -235.87355 0 1993000 -235.87355 -235.87355 -0.013336583 -0.032916642 0.011872837 -0.018965945 -235.87355 0 1993100 -235.87355 -235.87355 0.0047611324 0.020485551 -0.0017366497 -0.0044655037 -235.87355 0 1993200 -235.87355 -235.87355 6.7881077e-05 -2.7367591e-05 8.1755605e-06 0.00022283526 -235.87355 0 1993300 -235.87355 -235.87355 5.9805239e-06 2.3070931e-05 -4.7947623e-05 4.2818264e-05 -235.87355 0 1993400 -235.87355 -235.87355 1.2219341e-07 1.1213629e-07 4.3904645e-08 2.1053929e-07 -235.87355 0 1993450 -235.87355 -235.87355 2.3647943e-09 4.0852167e-09 8.573863e-11 2.9234275e-09 -235.87355 0 Loop time of 19.5081 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.870531747 -235.873551276 -235.873551276 Force two-norm initial, final = 0.75639 1.55967e-11 Force max component initial, final = 0.697569 8.89467e-12 Final line search alpha, max atom move = 1 8.89467e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.308 | 17.308 | 17.308 | 0.0 | 88.72 Neigh | 0.78952 | 0.78952 | 0.78952 | 0.0 | 4.05 Comm | 0.33011 | 0.33011 | 0.33011 | 0.0 | 1.69 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.051359 | 0.051359 | 0.051359 | 0.0 | 0.26 Other | | 1.028 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 102 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 : 1993450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993450 -235.92735 -235.92735 -54.442132 -79.316732 126.36842 -210.37809 -235.92735 0 1993500 -235.92865 -235.92865 11.54116 -8.0242556 7.1377291 35.510006 -235.92865 0 1993600 -235.9287 -235.9287 -0.68337873 -4.1156163 0.2163739 1.8491062 -235.9287 0 1993700 -235.92871 -235.92871 0.48971861 1.0235101 -0.22276953 0.66841525 -235.92871 0 1993800 -235.92871 -235.92871 0.58130785 0.33202513 1.027561 0.38433738 -235.92871 0 1993900 -235.92871 -235.92871 -0.0046874631 0.04760244 -0.011801361 -0.049863468 -235.92871 0 1994000 -235.92871 -235.92871 0.027252948 0.041668601 0.0037501783 0.036340064 -235.92871 0 1994100 -235.92871 -235.92871 -0.037834915 -0.058645857 -0.0072941989 -0.047564688 -235.92871 0 1994200 -235.92871 -235.92871 -8.4783248e-05 -0.0030405427 0.0010793817 0.0017068113 -235.92871 0 1994300 -235.92871 -235.92871 -7.5489882e-06 -0.00023280273 0.00024602948 -3.5873722e-05 -235.92871 0 1994359 -235.92871 -235.92871 2.7701322e-06 2.9270012e-06 2.8087237e-06 2.5746718e-06 -235.92871 0 Loop time of 18.2841 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.927348041 -235.928706299 -235.928706299 Force two-norm initial, final = 0.5728 1.10629e-08 Force max component initial, final = 0.458059 6.37276e-09 Final line search alpha, max atom move = 1 6.37276e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.322 | 16.322 | 16.322 | 0.0 | 89.27 Neigh | 0.68034 | 0.68034 | 0.68034 | 0.0 | 3.72 Comm | 0.41135 | 0.41135 | 0.41135 | 0.0 | 2.25 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0027275 | 0.0027275 | 0.0027275 | 0.0 | 0.01 Other | | 0.8669 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994359 -235.95263 -235.95263 -24.330418 -125.15131 143.9336 -91.773541 -235.95263 0 1994400 -235.95295 -235.95295 2.1752859 1.1950921 1.1355767 4.1951889 -235.95295 0 1994500 -235.95297 -235.95297 -0.076122835 2.5171642 -1.8674851 -0.87804768 -235.95297 0 1994600 -235.95298 -235.95298 -0.056387683 -0.056517008 0.12768796 -0.240334 -235.95298 0 1994700 -235.95298 -235.95298 -0.14090837 -0.16397124 -0.30311155 0.044357682 -235.95298 0 1994800 -235.95298 -235.95298 -0.18951941 -0.41670169 0.047525538 -0.19938208 -235.95298 0 1994900 -235.95298 -235.95298 -0.012801787 -0.032300443 -0.0050598657 -0.0010450539 -235.95298 0 1994999 -235.95298 -235.95298 0.00048305504 0.0012547213 -0.00021797821 0.00041242204 -235.95298 0 Loop time of 12.7272 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.952630957 -235.952975859 -235.952975859 Force two-norm initial, final = 0.463738 4.42286e-06 Force max component initial, final = 0.313346 2.73195e-06 Final line search alpha, max atom move = 1 2.73195e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 89.47 Neigh | 0.30806 | 0.30806 | 0.30806 | 0.0 | 2.42 Comm | 0.26675 | 0.26675 | 0.26675 | 0.0 | 2.10 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0020325 | 0.0020325 | 0.0020325 | 0.0 | 0.02 Other | | 0.7634 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994999 -235.9481 -235.9481 4.1473851 -161.93503 155.12787 19.249316 -235.9481 0 1995000 -235.9482 -235.9482 -5.9264013 3.2458541 -9.9536534 -11.071404 -235.9482 0 1995100 -235.94823 -235.94823 0.022126595 0.12373312 -0.25645839 0.19910505 -235.94823 0 1995200 -235.94823 -235.94823 0.32388207 -0.014957495 0.37126092 0.61534278 -235.94823 0 1995300 -235.94824 -235.94824 -0.022644678 0.13470624 -0.11363274 -0.089007535 -235.94824 0 1995400 -235.94824 -235.94824 0.057466648 0.17078698 0.027801023 -0.026188055 -235.94824 0 1995500 -235.94824 -235.94824 -0.11064003 -0.041287539 -0.23004291 -0.060589633 -235.94824 0 1995600 -235.94824 -235.94824 0.0055816765 0.009431175 -0.036200717 0.043514571 -235.94824 0 1995700 -235.94824 -235.94824 0.043657809 0.041843244 0.13396678 -0.044836594 -235.94824 0 1995800 -235.94824 -235.94824 0.0037563176 0.0012665877 -0.0023111692 0.012313534 -235.94824 0 1995900 -235.94824 -235.94824 0.0015831631 -0.00057576343 -0.0010037755 0.0063290281 -235.94824 0 1996000 -235.94824 -235.94824 0.0053040385 -0.00026111984 0.0090540617 0.0071191736 -235.94824 0 1996100 -235.94824 -235.94824 -0.0014862267 -0.0010699138 -0.0018152416 -0.0015735247 -235.94824 0 1996200 -235.94824 -235.94824 2.9405315e-07 2.8362152e-07 3.3097286e-07 2.6756506e-07 -235.94824 0 1996300 -235.94824 -235.94824 -2.0411381e-09 -1.6747647e-09 -1.6565333e-09 -2.7921163e-09 -235.94824 0 1996310 -235.94824 -235.94824 6.853201e-09 9.7570648e-09 8.8790013e-09 1.9235369e-09 -235.94824 0 Loop time of 25.5372 on 1 procs for 1311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.948101302 -235.948235209 -235.948235209 Force two-norm initial, final = 0.490333 2.91433e-11 Force max component initial, final = 0.352514 2.12464e-11 Final line search alpha, max atom move = 1 2.12464e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.496 | 23.496 | 23.496 | 0.0 | 92.01 Neigh | 0.14043 | 0.14043 | 0.14043 | 0.0 | 0.55 Comm | 0.60094 | 0.60094 | 0.60094 | 0.0 | 2.35 Output | 0.033217 | 0.033217 | 0.033217 | 0.0 | 0.13 Modify | 0.020278 | 0.020278 | 0.020278 | 0.0 | 0.08 Other | | 1.246 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1996310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996310 -235.91952 -235.91952 28.417629 -185.21073 157.99344 112.47018 -235.91952 0 1996400 -235.91999 -235.91999 -1.9796312 -4.9076193 -2.5620141 1.5307399 -235.91999 0 1996500 -235.92 -235.92 -0.64103677 -1.2364129 0.17084395 -0.85754136 -235.92 0 1996600 -235.92 -235.92 1.0199264 1.4769377 1.3501883 0.23265332 -235.92 0 1996700 -235.92 -235.92 -0.75572959 -0.76946346 -1.5245602 0.026834892 -235.92 0 1996800 -235.92 -235.92 0.032890975 -0.17121152 -0.0783513 0.34823574 -235.92 0 1996900 -235.92 -235.92 0.035028053 0.063995546 0.074430228 -0.033341614 -235.92 0 1997000 -235.92 -235.92 -0.0025237037 0.0017084568 -0.022135365 0.012855798 -235.92 0 1997100 -235.92 -235.92 0.0017974071 0.0041942893 0.00031428173 0.00088365031 -235.92 0 1997200 -235.92 -235.92 0.0033073207 0.0034527511 0.0032144121 0.003254799 -235.92 0 1997300 -235.92 -235.92 0.0012975284 0.00030509166 0.0021279347 0.0014595589 -235.92 0 1997324 -235.92 -235.92 0.001374386 0.0023350466 0.0019671781 -0.0001790668 -235.92 0 Loop time of 20.1039 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.919515507 -235.920002625 -235.920002625 Force two-norm initial, final = 0.586985 7.93019e-06 Force max component initial, final = 0.403187 5.08532e-06 Final line search alpha, max atom move = 1 5.08532e-06 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 89.87 Neigh | 0.39767 | 0.39767 | 0.39767 | 0.0 | 1.98 Comm | 0.46181 | 0.46181 | 0.46181 | 0.0 | 2.30 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.02 Other | | 1.172 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997324 -235.95943 -235.95943 -39.544966 -0.84889926 35.192553 -152.97855 -235.95943 0 1997400 -235.96011 -235.96011 -0.78131951 -3.0284722 -2.5875075 3.2720211 -235.96011 0 1997500 -235.96012 -235.96012 -0.40576166 -1.6517829 -0.35488723 0.78938518 -235.96012 0 1997600 -235.96012 -235.96012 0.47797378 0.64591371 0.73363509 0.054372546 -235.96012 0 1997700 -235.96012 -235.96012 0.02679637 0.02742126 0.049546451 0.0034213983 -235.96012 0 1997800 -235.96012 -235.96012 -0.024595426 -0.031167374 -0.040848106 -0.0017707986 -235.96012 0 1997900 -235.96012 -235.96012 -0.022122457 -0.014241464 -0.008623943 -0.043501963 -235.96012 0 1997942 -235.96012 -235.96012 -0.01050946 -0.016238219 0.0015508559 -0.016841016 -235.96012 0 Loop time of 12.2189 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.959426829 -235.960119124 -235.960119124 Force two-norm initial, final = 0.351376 5.67604e-05 Force max component initial, final = 0.333047 3.66673e-05 Final line search alpha, max atom move = 1 3.66673e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 89.54 Neigh | 0.29579 | 0.29579 | 0.29579 | 0.0 | 2.42 Comm | 0.38676 | 0.38676 | 0.38676 | 0.0 | 3.17 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.15 Other | | 0.5774 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997942 -235.92103 -235.92103 38.896709 -199.28957 164.85942 151.12028 -235.92103 0 1998000 -235.92178 -235.92178 2.5115424 2.7828848 2.0475079 2.7042345 -235.92178 0 1998100 -235.9218 -235.9218 0.16534597 0.32547765 -0.17287216 0.34343242 -235.9218 0 1998200 -235.9218 -235.9218 -0.066369161 -0.093074285 -0.011125035 -0.094908163 -235.9218 0 1998300 -235.9218 -235.9218 -0.050688993 -0.062587193 -0.036821667 -0.052658117 -235.9218 0 1998400 -235.9218 -235.9218 0.015126421 0.0017895625 -0.0344231 0.0780128 -235.9218 0 1998441 -235.9218 -235.9218 0.00010881598 -0.0030538422 0.00092343215 0.002456858 -235.9218 0 Loop time of 9.97557 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 = -235.921029513 -235.921802297 -235.921802297 Force two-norm initial, final = 0.657141 1.45798e-05 Force max component initial, final = 0.433828 6.65077e-06 Final line search alpha, max atom move = 1 6.65077e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7364 | 8.7364 | 8.7364 | 0.0 | 87.58 Neigh | 0.39409 | 0.39409 | 0.39409 | 0.0 | 3.95 Comm | 0.30892 | 0.30892 | 0.30892 | 0.0 | 3.10 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.01 Other | | 0.5346 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1998441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998441 -235.87295 -235.87295 48.646854 -193.91802 151.24221 188.61637 -235.87295 0 1998500 -235.87401 -235.87401 -4.5691984 -3.2048205 7.548843 -18.051618 -235.87401 0 1998600 -235.87405 -235.87405 0.14113472 1.6824592 -1.5410644 0.2820094 -235.87405 0 1998700 -235.87405 -235.87405 0.13670507 -0.016372546 0.32208048 0.10440728 -235.87405 0 1998800 -235.87405 -235.87405 0.0067573641 0.015915022 0.011871965 -0.007514894 -235.87405 0 1998900 -235.87405 -235.87405 0.00075922462 0.0033953892 -0.00056014641 -0.00055756894 -235.87405 0 1999000 -235.87405 -235.87405 0.001803955 -3.5236335e-05 0.0018615725 0.0035855288 -235.87405 0 1999100 -235.87405 -235.87405 -2.4769775e-06 -1.0878022e-05 -1.5982755e-05 1.9429845e-05 -235.87405 0 1999200 -235.87405 -235.87405 9.705553e-06 1.1793711e-05 1.0202755e-05 7.1201926e-06 -235.87405 0 1999218 -235.87405 -235.87405 2.8119165e-09 -5.2942017e-10 4.9366412e-09 4.0285285e-09 -235.87405 0 Loop time of 15.5077 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.872952134 -235.874047727 -235.874047727 Force two-norm initial, final = 0.682255 1.91572e-10 Force max component initial, final = 0.422174 4.21827e-11 Final line search alpha, max atom move = 1 4.21827e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.862 | 13.862 | 13.862 | 0.0 | 89.39 Neigh | 0.57963 | 0.57963 | 0.57963 | 0.0 | 3.74 Comm | 0.28476 | 0.28476 | 0.28476 | 0.0 | 1.84 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.01 Other | | 0.7785 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999218 -235.82302 -235.82302 51.793685 -175.97245 131.70207 199.65144 -235.82302 0 1999300 -235.82415 -235.82415 4.7738189 0.88352755 3.7112437 9.7266853 -235.82415 0 1999400 -235.82417 -235.82417 -0.2741631 -0.59197666 0.99223165 -1.2227443 -235.82417 0 1999500 -235.82418 -235.82418 0.028110749 -0.056554335 -0.17800471 0.31889129 -235.82418 0 1999600 -235.82418 -235.82418 0.008939141 -0.054457889 -0.012026344 0.093301656 -235.82418 0 1999700 -235.82418 -235.82418 -0.0031387386 -0.012455941 -0.0038477459 0.0068874716 -235.82418 0 1999800 -235.82418 -235.82418 0.0013877545 -0.0037748514 0.00078620152 0.0071519134 -235.82418 0 1999900 -235.82418 -235.82418 0.0011936742 0.00030117376 0.0011884108 0.002091438 -235.82418 0 1999950 -235.82418 -235.82418 -4.7780881e-05 -5.0893981e-05 -3.6580587e-05 -5.5868075e-05 -235.82418 0 Loop time of 14.8007 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 = -235.823019925 -235.824178144 -235.824178144 Force two-norm initial, final = 0.655086 8.23365e-07 Force max component initial, final = 0.434707 2.19572e-07 Final line search alpha, max atom move = 1 2.19572e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.827 | 12.827 | 12.827 | 0.0 | 86.67 Neigh | 0.71304 | 0.71304 | 0.71304 | 0.0 | 4.82 Comm | 0.43338 | 0.43338 | 0.43338 | 0.0 | 2.93 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 0.01 Other | | 0.8243 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1999950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999950 -235.77726 -235.77726 47.905599 -147.92031 107.89644 183.74066 -235.77726 0 2000000 -235.77818 -235.77818 -0.84913725 -1.5014357 -7.9518394 6.9058634 -235.77818 0 2000100 -235.77822 -235.77822 0.8946816 1.4389692 1.229599 0.015476628 -235.77822 0 2000200 -235.77822 -235.77822 0.62814314 0.74519536 0.62029174 0.51894234 -235.77822 0 2000300 -235.77822 -235.77822 -0.21019307 0.44327726 -0.37344546 -0.70041101 -235.77822 0 2000400 -235.77822 -235.77822 0.098652499 0.12982711 0.10728611 0.05884428 -235.77822 0 2000500 -235.77822 -235.77822 0.032039041 0.034594029 0.031916861 0.029606234 -235.77822 0 2000600 -235.77822 -235.77822 0.04393735 0.021375927 0.068289058 0.042147066 -235.77822 0 2000700 -235.77822 -235.77822 0.00056962154 0.0015066871 -0.00059943252 0.00080161005 -235.77822 0 2000800 -235.77822 -235.77822 6.7801944e-06 1.1521336e-05 1.452352e-06 7.3668952e-06 -235.77822 0 2000900 -235.77822 -235.77822 -3.2837952e-09 -2.2409276e-09 -5.9084336e-09 -1.7020243e-09 -235.77822 0 2000942 -235.77822 -235.77822 -1.5155007e-09 6.1329297e-09 3.7913392e-08 -4.8592824e-08 -235.77822 0 Loop time of 19.6893 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.777256591 -235.778221092 -235.778221092 Force two-norm initial, final = 0.573153 1.35926e-10 Force max component initial, final = 0.400115 1.05808e-10 Final line search alpha, max atom move = 1 1.05808e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.627 | 17.627 | 17.627 | 0.0 | 89.53 Neigh | 0.60015 | 0.60015 | 0.60015 | 0.0 | 3.05 Comm | 0.40328 | 0.40328 | 0.40328 | 0.0 | 2.05 Output | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.00 Modify | 0.0029945 | 0.0029945 | 0.0029945 | 0.0 | 0.02 Other | | 1.055 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2000942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000942 -235.74006 -235.74006 38.818093 -114.81478 81.426543 149.84252 -235.74006 0 2001000 -235.74068 -235.74068 -0.67977567 -0.19554447 -0.86317489 -0.98060764 -235.74068 0 2001100 -235.7407 -235.7407 -0.35915979 -0.52788089 -0.4288544 -0.12074407 -235.7407 0 2001200 -235.7407 -235.7407 0.44104179 0.53738559 0.23058795 0.55515182 -235.7407 0 2001300 -235.7407 -235.7407 0.020635444 0.032753365 -0.0033040936 0.03245706 -235.7407 0 2001400 -235.7407 -235.7407 0.062915466 0.023327148 0.19837747 -0.032958224 -235.7407 0 2001500 -235.7407 -235.7407 0.0063538163 0.0066777698 0.0039560924 0.0084275866 -235.7407 0 2001600 -235.7407 -235.7407 0.023552975 0.035257545 -0.029077065 0.064478443 -235.7407 0 2001700 -235.7407 -235.7407 0.039274414 0.010265906 0.065665187 0.041892147 -235.7407 0 2001800 -235.7407 -235.7407 0.0001284169 0.00021029684 0.00043419682 -0.00025924295 -235.7407 0 2001827 -235.7407 -235.7407 -2.6268003e-07 3.1517481e-05 -7.8773489e-06 -2.4428173e-05 -235.7407 0 Loop time of 17.4698 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.74006144 -235.740699011 -235.740699011 Force two-norm initial, final = 0.454718 1.01553e-07 Force max component initial, final = 0.326337 6.86591e-08 Final line search alpha, max atom move = 1 6.86591e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.721 | 15.721 | 15.721 | 0.0 | 89.99 Neigh | 0.40432 | 0.40432 | 0.40432 | 0.0 | 2.31 Comm | 0.43353 | 0.43353 | 0.43353 | 0.0 | 2.48 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 0.01 Other | | 0.9082 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 2001827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001827 -235.7144 -235.7144 26.186946 -77.426497 53.222415 102.76492 -235.7144 0 2001900 -235.7147 -235.7147 2.1506169 3.7081108 3.1202822 -0.37654241 -235.7147 0 2002000 -235.71471 -235.71471 0.25982189 1.8020477 0.39987805 -1.4224601 -235.71471 0 2002100 -235.71471 -235.71471 0.29772816 0.79633219 0.30395808 -0.20710579 -235.71471 0 2002200 -235.71471 -235.71471 0.00064685557 -0.0028901662 -0.00022321406 0.005053947 -235.71471 0 2002300 -235.71471 -235.71471 0.001944472 0.0018820794 0.001687727 0.0022636096 -235.71471 0 2002380 -235.71471 -235.71471 2.0274234e-07 2.2419719e-06 1.6434905e-06 -3.2772353e-06 -235.71471 0 Loop time of 11.049 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 = -235.714402666 -235.714708452 -235.714708452 Force two-norm initial, final = 0.308245 2.34054e-08 Force max component initial, final = 0.223831 7.13779e-09 Final line search alpha, max atom move = 1 7.13779e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7857 | 9.7857 | 9.7857 | 0.0 | 88.57 Neigh | 0.42229 | 0.42229 | 0.42229 | 0.0 | 3.82 Comm | 0.2113 | 0.2113 | 0.2113 | 0.0 | 1.91 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 0.628 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002380 -235.70207 -235.70207 12.795883 -36.620263 25.183305 49.824607 -235.70207 0 2002400 -235.70214 -235.70214 1.3037424 1.2079506 1.2655328 1.4377438 -235.70214 0 2002500 -235.70214 -235.70214 -0.48371609 0.86902647 0.037530697 -2.3577054 -235.70214 0 2002600 -235.70214 -235.70214 -0.094725486 0.1939023 -0.17385963 -0.30421912 -235.70214 0 2002700 -235.70214 -235.70214 -0.11095235 -0.01322133 0.088875189 -0.4085109 -235.70214 0 2002800 -235.70214 -235.70214 0.026005395 -0.00062252285 -0.12524668 0.20388539 -235.70214 0 2002863 -235.70214 -235.70214 -0.0066538275 0.0013393641 -0.0027538409 -0.018547005 -235.70214 0 Loop time of 9.43315 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.70206795 -235.702144745 -235.702144745 Force two-norm initial, final = 0.14803 5.85794e-05 Force max component initial, final = 0.108529 4.03989e-05 Final line search alpha, max atom move = 1 4.03989e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5597 | 8.5597 | 8.5597 | 0.0 | 90.74 Neigh | 0.13942 | 0.13942 | 0.13942 | 0.0 | 1.48 Comm | 0.26662 | 0.26662 | 0.26662 | 0.0 | 2.83 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.01 Other | | 0.4658 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002863 -235.70385 -235.70385 -1.9249782 4.6867316 -3.2900788 -7.1715874 -235.70385 0 2002900 -235.70386 -235.70386 -2.1700209 -1.5669931 -3.1941368 -1.7489328 -235.70386 0 2003000 -235.70386 -235.70386 0.096649573 0.54046075 0.45152016 -0.70203219 -235.70386 0 2003100 -235.70386 -235.70386 0.15363817 0.19773138 0.70033012 -0.437147 -235.70386 0 2003200 -235.70386 -235.70386 -0.12332235 -0.08748344 0.05409937 -0.33658298 -235.70386 0 2003300 -235.70386 -235.70386 -0.0067051319 -0.0085977936 0.021303267 -0.032820869 -235.70386 0 2003400 -235.70386 -235.70386 0.025638139 0.015508156 0.060520046 0.00088621472 -235.70386 0 2003403 -235.70386 -235.70386 0.011670836 0.016124784 0.012049507 0.0068382171 -235.70386 0 Loop time of 10.5707 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.703849994 -235.703858174 -235.703858174 Force two-norm initial, final = 0.0219466 6.70099e-05 Force max component initial, final = 0.0156219 3.51243e-05 Final line search alpha, max atom move = 1 3.51243e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5739 | 9.5739 | 9.5739 | 0.0 | 90.57 Neigh | 0.062855 | 0.062855 | 0.062855 | 0.0 | 0.59 Comm | 0.27159 | 0.27159 | 0.27159 | 0.0 | 2.57 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.02 Other | | 0.6603 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2003403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003403 -235.71961 -235.71961 -15.904856 45.511463 -30.710774 -62.515255 -235.71961 0 2003500 -235.71973 -235.71973 -0.2219899 -0.46321439 -0.099974216 -0.1027811 -235.71973 0 2003600 -235.71973 -235.71973 -0.17511299 -0.10656749 -0.11868899 -0.30008248 -235.71973 0 2003700 -235.71973 -235.71973 -0.0080170284 -0.11920751 -0.074485225 0.16964165 -235.71973 0 2003800 -235.71973 -235.71973 -0.072003476 -0.097169405 -0.010525258 -0.10831576 -235.71973 0 2003900 -235.71973 -235.71973 5.1363862e-05 0.0002807677 -0.00010342747 -2.324864e-05 -235.71973 0 2003984 -235.71973 -235.71973 2.950634e-05 0.00022787307 1.5830695e-05 -0.00015518475 -235.71973 0 Loop time of 11.5638 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.719610036 -235.719726522 -235.719726522 Force two-norm initial, final = 0.184317 6.31728e-07 Force max component initial, final = 0.136177 4.96322e-07 Final line search alpha, max atom move = 1 4.96322e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 89.32 Neigh | 0.34693 | 0.34693 | 0.34693 | 0.0 | 3.00 Comm | 0.26133 | 0.26133 | 0.26133 | 0.0 | 2.26 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.034214 | 0.034214 | 0.034214 | 0.0 | 0.30 Other | | 0.5918 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2003984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003984 -235.7483 -235.7483 -29.302252 83.617286 -58.194612 -113.32943 -235.7483 0 2004000 -235.74861 -235.74861 -0.19900508 3.0777053 5.9093674 -9.584088 -235.74861 0 2004100 -235.74867 -235.74867 0.29841492 0.78581759 -1.2832326 1.3926597 -235.74867 0 2004200 -235.74867 -235.74867 -0.15889187 -0.30129169 -0.18352671 0.0081427756 -235.74867 0 2004300 -235.74867 -235.74867 -0.32784633 -0.43089423 -0.44106206 -0.11158271 -235.74867 0 2004400 -235.74867 -235.74867 0.0018870205 0.0030311938 0.003528767 -0.00089889937 -235.74867 0 2004500 -235.74867 -235.74867 -3.154467e-05 2.4887445e-06 -7.1330457e-05 -2.5792298e-05 -235.74867 0 2004600 -235.74867 -235.74867 5.9179196e-07 2.7863407e-06 2.2284373e-06 -3.2394021e-06 -235.74867 0 2004700 -235.74867 -235.74867 7.2405697e-09 -8.0909247e-09 7.3450849e-09 2.2467549e-08 -235.74867 0 2004779 -235.74867 -235.74867 -2.1466833e-09 -1.5425476e-09 -2.6191337e-09 -2.2783685e-09 -235.74867 0 Loop time of 15.7258 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748295792 -235.748668332 -235.748668332 Force two-norm initial, final = 0.337247 8.61558e-12 Force max component initial, final = 0.246854 5.70498e-12 Final line search alpha, max atom move = 1 5.70498e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.345 | 14.345 | 14.345 | 0.0 | 91.22 Neigh | 0.36046 | 0.36046 | 0.36046 | 0.0 | 2.29 Comm | 0.16852 | 0.16852 | 0.16852 | 0.0 | 1.07 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0023227 | 0.0023227 | 0.0023227 | 0.0 | 0.01 Other | | 0.8491 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 2004779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004779 -235.78781 -235.78781 -39.834728 119.09888 -84.248304 -154.35476 -235.78781 0 2004800 -235.78842 -235.78842 5.1688779 6.6059611 -18.08172 26.982393 -235.78842 0 2004900 -235.78851 -235.78851 0.54122706 0.52891365 0.51172979 0.58303773 -235.78851 0 2005000 -235.78852 -235.78852 -0.15073462 -0.15130374 0.50183114 -0.80273126 -235.78852 0 2005100 -235.78852 -235.78852 -0.0021447269 0.021755439 -0.023467172 -0.0047224477 -235.78852 0 2005168 -235.78852 -235.78852 -0.0025445277 -0.017484957 0.0072899267 0.0025614473 -235.78852 0 Loop time of 8.12688 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.787814403 -235.788515696 -235.788515696 Force two-norm initial, final = 0.46968 4.19962e-05 Force max component initial, final = 0.33619 3.8072e-05 Final line search alpha, max atom move = 1 3.8072e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8436 | 6.8436 | 6.8436 | 0.0 | 84.21 Neigh | 0.56366 | 0.56366 | 0.56366 | 0.0 | 6.94 Comm | 0.25031 | 0.25031 | 0.25031 | 0.0 | 3.08 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.01 Other | | 0.468 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 2005168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005168 -235.83488 -235.83488 -47.410034 149.26974 -108.97534 -182.5245 -235.83488 0 2005200 -235.8358 -235.8358 -1.8903905 -2.6037678 -0.8674421 -2.1999618 -235.8358 0 2005300 -235.83587 -235.83587 1.774463 1.8329233 1.8994734 1.5909921 -235.83587 0 2005400 -235.83588 -235.83588 -0.7882355 -0.94006226 -0.8310969 -0.59354734 -235.83588 0 2005500 -235.83588 -235.83588 0.3131578 0.17935702 0.60631023 0.15380614 -235.83588 0 2005600 -235.83588 -235.83588 -0.072228106 -0.11167948 -0.023632881 -0.081371961 -235.83588 0 2005700 -235.83588 -235.83588 -0.021831611 0.01143177 -0.038443585 -0.038483019 -235.83588 0 2005800 -235.83588 -235.83588 -0.011189347 -0.0044444318 -0.017129419 -0.011994189 -235.83588 0 2005900 -235.83588 -235.83588 -3.58668e-06 3.4409948e-05 -4.0381665e-05 -4.7883229e-06 -235.83588 0 2006000 -235.83588 -235.83588 2.1835464e-08 1.6011884e-07 -2.3228691e-08 -7.1383753e-08 -235.83588 0 2006040 -235.83588 -235.83588 3.4729529e-09 2.2849027e-08 1.0716927e-08 -2.3147095e-08 -235.83588 0 Loop time of 17.5519 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 = -235.834879511 -235.835876673 -235.835876673 Force two-norm initial, final = 0.573807 8.13319e-11 Force max component initial, final = 0.397503 5.0414e-11 Final line search alpha, max atom move = 1 5.0414e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 88.56 Neigh | 0.56617 | 0.56617 | 0.56617 | 0.0 | 3.23 Comm | 0.3944 | 0.3944 | 0.3944 | 0.0 | 2.25 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.01891 | 0.01891 | 0.01891 | 0.0 | 0.11 Other | | 1.028 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006040 -235.88477 -235.88477 -49.248355 174.00418 -130.69556 -191.05368 -235.88477 0 2006100 -235.88587 -235.88587 -1.4864363 2.7100849 13.89554 -21.064934 -235.88587 0 2006200 -235.8859 -235.8859 -0.35574356 -0.80590004 -0.33410554 0.072774902 -235.8859 0 2006300 -235.8859 -235.8859 -0.15603309 0.21366943 -0.10092545 -0.58084326 -235.8859 0 2006400 -235.8859 -235.8859 -0.04895517 -0.20550878 0.20882597 -0.1501827 -235.8859 0 2006500 -235.8859 -235.8859 -0.053291833 -0.041664291 -0.22178607 0.10357486 -235.8859 0 2006600 -235.8859 -235.8859 -0.010780383 -0.01208139 -0.0025260451 -0.017733715 -235.8859 0 2006700 -235.8859 -235.8859 0.00064749615 0.0023087841 0.00029006644 -0.0006563621 -235.8859 0 2006782 -235.8859 -235.8859 -5.0337585e-06 -1.4473431e-05 -2.9313278e-05 2.8685433e-05 -235.8859 0 Loop time of 15.1498 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.884768776 -235.885902283 -235.885902283 Force two-norm initial, final = 0.63866 9.84433e-07 Force max component initial, final = 0.416027 2.3791e-07 Final line search alpha, max atom move = 1 2.3791e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 89.04 Neigh | 0.66839 | 0.66839 | 0.66839 | 0.0 | 4.41 Comm | 0.3654 | 0.3654 | 0.3654 | 0.0 | 2.41 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0023253 | 0.0023253 | 0.0023253 | 0.0 | 0.02 Other | | 0.6244 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 94 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 : 2006782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006782 -235.93124 -235.93124 -45.509331 189.13015 -149.66114 -175.99701 -235.93124 0 2006800 -235.93212 -235.93212 5.0673147 6.6375752 10.347199 -1.7828298 -235.93212 0 2006900 -235.93224 -235.93224 -0.85518793 0.36117728 -2.4964837 -0.43025736 -235.93224 0 2007000 -235.93225 -235.93225 0.63466828 1.1747868 0.88017 -0.15095192 -235.93225 0 2007100 -235.93226 -235.93226 -0.18755503 0.049129363 0.10874105 -0.72053552 -235.93226 0 2007200 -235.93226 -235.93226 0.054752171 0.060840789 0.12150174 -0.018086018 -235.93226 0 2007300 -235.93226 -235.93226 0.02007693 0.024644359 0.024220341 0.011366089 -235.93226 0 2007400 -235.93226 -235.93226 0.0087243725 -0.011333856 0.0076585723 0.029848402 -235.93226 0 2007500 -235.93226 -235.93226 -0.049317845 -0.13599008 0.012339751 -0.024303207 -235.93226 0 2007535 -235.93226 -235.93226 0.00067781875 0.0017930196 -0.0024648578 0.0027052945 -235.93226 0 Loop time of 15.5303 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.931241552 -235.932255603 -235.932255603 Force two-norm initial, final = 0.656821 1.73084e-05 Force max component initial, final = 0.411786 5.89067e-06 Final line search alpha, max atom move = 1 5.89067e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.439 | 13.439 | 13.439 | 0.0 | 86.53 Neigh | 0.86301 | 0.86301 | 0.86301 | 0.0 | 5.56 Comm | 0.26767 | 0.26767 | 0.26767 | 0.0 | 1.72 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.050872 | 0.050872 | 0.050872 | 0.0 | 0.33 Other | | 0.9095 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007535 -235.96669 -235.96669 -34.836843 192.66557 -162.12277 -135.05333 -235.96669 0 2007600 -235.96733 -235.96733 -0.84421995 -3.7163984 0.21204925 0.97168933 -235.96733 0 2007700 -235.96735 -235.96735 0.1703178 -0.49253685 -0.13712478 1.140615 -235.96735 0 2007800 -235.96735 -235.96735 -1.0201343 -0.090766344 -2.0435267 -0.92610983 -235.96735 0 2007900 -235.96735 -235.96735 -0.23796882 -0.18140589 -0.41737558 -0.115125 -235.96735 0 2008000 -235.96735 -235.96735 0.023825026 -0.34903816 0.30258155 0.11793169 -235.96735 0 2008100 -235.96735 -235.96735 -0.034133989 0.04486575 0.18669307 -0.33396079 -235.96735 0 2008200 -235.96735 -235.96735 0.032454837 0.049722166 0.040663574 0.006978773 -235.96735 0 2008300 -235.96735 -235.96735 0.016480694 0.0099723842 0.0097633514 0.029706346 -235.96735 0 2008400 -235.96735 -235.96735 0.020861332 0.014049669 0.016935622 0.031598704 -235.96735 0 2008500 -235.96735 -235.96735 0.003381894 0.010326687 0.011383636 -0.011564641 -235.96735 0 2008600 -235.96735 -235.96735 -0.021189393 -0.016860334 -0.024636046 -0.022071799 -235.96735 0 2008700 -235.96735 -235.96735 -3.1636053e-07 -1.059517e-06 -1.0425808e-06 1.1530162e-06 -235.96735 0 2008705 -235.96735 -235.96735 6.8117797e-08 1.7681243e-07 6.0736053e-08 -3.3195088e-08 -235.96735 0 Loop time of 22.9887 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.966687557 -235.967347188 -235.967347188 Force two-norm initial, final = 0.6262 3.13221e-09 Force max component initial, final = 0.419436 7.3523e-10 Final line search alpha, max atom move = 1 7.3523e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 91.65 Neigh | 0.33793 | 0.33793 | 0.33793 | 0.0 | 1.47 Comm | 0.40875 | 0.40875 | 0.40875 | 0.0 | 1.78 Output | 0.016861 | 0.016861 | 0.016861 | 0.0 | 0.07 Modify | 0.035533 | 0.035533 | 0.035533 | 0.0 | 0.15 Other | | 1.121 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 2008705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008705 -235.98296 -235.98296 -15.249276 183.46595 -168.12504 -61.088735 -235.98296 0 2008800 -235.98322 -235.98322 -0.056897533 0.45462019 1.7980598 -2.4233726 -235.98322 0 2008900 -235.98322 -235.98322 0.42523587 0.79895224 -0.49495126 0.97170661 -235.98322 0 2009000 -235.98322 -235.98322 -0.3731445 0.065716817 -0.30154759 -0.88360273 -235.98322 0 2009100 -235.98322 -235.98322 -0.017680047 0.0061414334 -0.0073758399 -0.051805735 -235.98322 0 2009200 -235.98322 -235.98322 -0.029796313 0.0029619925 -0.010124852 -0.082226079 -235.98322 0 2009300 -235.98322 -235.98322 -0.0022711973 -0.002453 -0.0025821257 -0.0017784662 -235.98322 0 2009400 -235.98322 -235.98322 -2.2775893e-05 -8.9910897e-05 -4.0606044e-05 6.218926e-05 -235.98322 0 2009500 -235.98322 -235.98322 -5.8186292e-09 -4.0950015e-09 -8.0693572e-09 -5.2915289e-09 -235.98322 0 2009514 -235.98322 -235.98322 1.3098943e-09 1.3167938e-10 1.3147516e-09 2.483252e-09 -235.98322 0 Loop time of 16.1506 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.982963766 -235.983220479 -235.983220479 Force two-norm initial, final = 0.558902 8.40517e-12 Force max component initial, final = 0.399374 5.40575e-12 Final line search alpha, max atom move = 1 5.40575e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.519 | 14.519 | 14.519 | 0.0 | 89.90 Neigh | 0.3506 | 0.3506 | 0.3506 | 0.0 | 2.17 Comm | 0.34531 | 0.34531 | 0.34531 | 0.0 | 2.14 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.01 Other | | 0.9331 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009514 -235.97275 -235.97275 11.315267 159.49301 -166.01866 40.471461 -235.97275 0 2009600 -235.97292 -235.97292 -1.069361 -3.3474157 0.22357269 -0.084240108 -235.97292 0 2009700 -235.97292 -235.97292 -0.42746987 -1.1492371 0.26681151 -0.39998397 -235.97292 0 2009800 -235.97292 -235.97292 -0.30594389 -0.15751023 -0.3911421 -0.36917933 -235.97292 0 2009900 -235.97292 -235.97292 -0.010570583 -0.33835249 0.72051354 -0.41387279 -235.97292 0 2010000 -235.97292 -235.97292 -0.068347853 0.08736476 -0.12332907 -0.16907925 -235.97292 0 2010100 -235.97292 -235.97292 -0.041661696 -0.068112357 -0.11485951 0.057986782 -235.97292 0 2010200 -235.97292 -235.97292 -0.062900407 -0.076522881 -0.036607217 -0.075571122 -235.97292 0 2010300 -235.97292 -235.97292 0.0069169471 -0.13094858 -0.080554591 0.23225401 -235.97292 0 2010400 -235.97292 -235.97292 -0.027571339 0.02261278 -0.068219664 -0.037107133 -235.97292 0 2010500 -235.97292 -235.97292 0.0057318877 -0.0030624462 0.00087619399 0.019381915 -235.97292 0 2010600 -235.97292 -235.97292 -1.6238871e-05 3.3139521e-05 0.00011922867 -0.0002010848 -235.97292 0 2010700 -235.97292 -235.97292 -2.7904625e-06 4.019466e-05 -2.9916351e-05 -1.8649696e-05 -235.97292 0 2010800 -235.97292 -235.97292 -2.8597464e-08 -1.3864138e-06 -3.9237733e-07 1.6929987e-06 -235.97292 0 2010894 -235.97292 -235.97292 4.1334241e-09 1.6817176e-08 -1.7920804e-08 1.35039e-08 -235.97292 0 Loop time of 26.9402 on 1 procs for 1380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.972748561 -235.972922813 -235.972922813 Force two-norm initial, final = 0.509529 6.66355e-11 Force max component initial, final = 0.361376 3.90212e-11 Final line search alpha, max atom move = 1 3.90212e-11 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.478 | 24.478 | 24.478 | 0.0 | 90.86 Neigh | 0.20031 | 0.20031 | 0.20031 | 0.0 | 0.74 Comm | 0.56848 | 0.56848 | 0.56848 | 0.0 | 2.11 Output | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.00 Modify | 0.0035408 | 0.0035408 | 0.0035408 | 0.0 | 0.01 Other | | 1.689 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010894 -235.93146 -235.93146 41.248206 121.11214 -156.15387 158.78634 -235.93146 0 2010900 -235.93202 -235.93202 -8.584918 -9.5323262 12.71948 -28.941908 -235.93202 0 2011000 -235.93227 -235.93227 -2.2332219 1.4726269 -6.2232653 -1.9490273 -235.93227 0 2011100 -235.93227 -235.93227 0.49507043 2.3069865 -0.018775505 -0.80299968 -235.93227 0 2011200 -235.93227 -235.93227 0.010956829 1.2645982 -0.71562395 -0.51610373 -235.93227 0 2011300 -235.93228 -235.93228 -0.066840798 -0.10935285 -0.062840875 -0.028328665 -235.93228 0 2011400 -235.93228 -235.93228 -0.01128551 0.017586794 -0.013569521 -0.037873804 -235.93228 0 2011500 -235.93228 -235.93228 -0.047814443 -0.065850695 -0.03990807 -0.037684564 -235.93228 0 2011600 -235.93228 -235.93228 0.036951988 0.037281595 0.039095424 0.034478946 -235.93228 0 2011700 -235.93228 -235.93228 -4.4648256e-06 0.00010310214 -0.00012765686 1.1160242e-05 -235.93228 0 2011800 -235.93228 -235.93228 -2.3970689e-07 -2.3489553e-07 -2.6711053e-07 -2.1711463e-07 -235.93228 0 2011875 -235.93228 -235.93228 3.373039e-08 2.5330754e-08 6.2684598e-08 1.3175819e-08 -235.93228 0 Loop time of 19.7733 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.931458693 -235.932275295 -235.932275295 Force two-norm initial, final = 0.558705 1.50353e-10 Force max component initial, final = 0.345643 1.365e-10 Final line search alpha, max atom move = 1 1.365e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.61 | 17.61 | 17.61 | 0.0 | 89.06 Neigh | 0.60759 | 0.60759 | 0.60759 | 0.0 | 3.07 Comm | 0.42772 | 0.42772 | 0.42772 | 0.0 | 2.16 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.0029297 | 0.0029297 | 0.0029297 | 0.0 | 0.01 Other | | 1.125 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011875 -235.85888 -235.85888 73.226403 73.464811 -139.2601 285.4745 -235.85888 0 2011900 -235.86092 -235.86092 -35.311911 -58.733455 -22.069686 -25.132591 -235.86092 0 2012000 -235.86118 -235.86118 -1.1257494 3.2212434 -2.9875277 -3.6109639 -235.86118 0 2012100 -235.86118 -235.86118 0.06768042 0.76694727 -0.42035918 -0.14354683 -235.86118 0 2012200 -235.86118 -235.86118 0.21204304 0.26184675 0.88613354 -0.51185118 -235.86118 0 2012300 -235.86118 -235.86118 0.030826634 -0.0067739895 0.073980415 0.025273476 -235.86118 0 2012400 -235.86118 -235.86118 -0.085684465 -0.1598632 0.115516 -0.2127062 -235.86118 0 2012500 -235.86118 -235.86118 -0.05263149 -0.0026845194 -0.007318562 -0.14789139 -235.86118 0 2012600 -235.86118 -235.86118 -0.0046763325 -0.087880441 0.099864422 -0.026012979 -235.86118 0 2012700 -235.86118 -235.86118 0.0022319751 -0.0077074934 0.0055400242 0.0088633945 -235.86118 0 2012800 -235.86118 -235.86118 0.0014167028 0.004397545 -7.4322671e-05 -7.3113903e-05 -235.86118 0 2012900 -235.86118 -235.86118 -0.00042193726 8.6476579e-05 -0.00047452395 -0.0008777644 -235.86118 0 2013000 -235.86118 -235.86118 1.0646153e-08 -5.0949612e-08 -1.9039766e-07 2.7328573e-07 -235.86118 0 2013100 -235.86118 -235.86118 -2.6879131e-08 1.9187791e-08 -6.2781799e-08 -3.7043384e-08 -235.86118 0 2013200 -235.86118 -235.86118 -2.2280408e-10 -1.4090179e-09 1.5880013e-09 -8.4739564e-10 -235.86118 0 2013253 -235.86118 -235.86118 4.6281635e-10 1.1282083e-09 -2.1689848e-10 4.7713918e-10 -235.86118 0 Loop time of 27.433 on 1 procs for 1378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.858876981 -235.861181744 -235.861181744 Force two-norm initial, final = 0.726098 3.39256e-12 Force max component initial, final = 0.621475 2.45636e-12 Final line search alpha, max atom move = 1 2.45636e-12 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.878 | 24.878 | 24.878 | 0.0 | 90.69 Neigh | 0.489 | 0.489 | 0.489 | 0.0 | 1.78 Comm | 0.47777 | 0.47777 | 0.47777 | 0.0 | 1.74 Output | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.00 Modify | 0.020176 | 0.020176 | 0.020176 | 0.0 | 0.07 Other | | 1.568 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2013253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013253 -235.75941 -235.75941 101.64789 21.794483 -117.89808 401.04727 -235.75941 0 2013300 -235.76351 -235.76351 -2.9076614 -11.097396 2.6188261 -0.24441428 -235.76351 0 2013400 -235.76371 -235.76371 3.7915883 5.6878111 14.413447 -8.7264931 -235.76371 0 2013500 -235.76372 -235.76372 -0.27446421 -0.20821633 -0.61506299 -0.00011333289 -235.76372 0 2013600 -235.76372 -235.76372 0.26923469 0.3903672 -0.52783263 0.94516951 -235.76372 0 2013700 -235.76372 -235.76372 -0.062722995 0.17240626 -0.36088389 0.00030864214 -235.76372 0 2013800 -235.76372 -235.76372 -0.034724903 -0.13949518 0.020752994 0.014567473 -235.76372 0 2013900 -235.76372 -235.76372 0.036955298 -0.020154019 0.062569919 0.068449994 -235.76372 0 2014000 -235.76372 -235.76372 -0.00079056394 -0.00030732305 -0.0015060284 -0.00055834032 -235.76372 0 2014100 -235.76372 -235.76372 -5.7540091e-08 1.1822827e-06 -1.4245592e-06 6.9656198e-08 -235.76372 0 2014163 -235.76372 -235.76372 -4.6888238e-10 -9.3925285e-10 -1.1880421e-09 7.2064779e-10 -235.76372 0 Loop time of 18.7296 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.759406107 -235.7637224 -235.7637224 Force two-norm initial, final = 0.936004 9.07449e-12 Force max component initial, final = 0.873229 2.58781e-12 Final line search alpha, max atom move = 1 2.58781e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.415 | 16.415 | 16.415 | 0.0 | 87.64 Neigh | 0.9364 | 0.9364 | 0.9364 | 0.0 | 5.00 Comm | 0.41423 | 0.41423 | 0.41423 | 0.0 | 2.21 Output | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.09 Modify | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.01 Other | | 0.9449 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014163 -235.6407 -235.6407 123.67619 -27.160084 -95.181374 493.37003 -235.6407 0 2014200 -235.64651 -235.64651 -7.0772944 -6.7487097 -31.456897 16.973724 -235.64651 0 2014300 -235.64695 -235.64695 0.097187512 0.66327197 -2.0584896 1.6867802 -235.64695 0 2014400 -235.64696 -235.64696 0.1787918 0.81424446 0.02718352 -0.30505258 -235.64696 0 2014500 -235.64696 -235.64696 0.25187611 0.19602038 0.20126816 0.3583398 -235.64696 0 2014600 -235.64697 -235.64697 0.080706186 0.06430482 0.096391001 0.081422737 -235.64697 0 2014700 -235.64697 -235.64697 -0.012350518 -0.030117341 -0.0062222948 -0.00071191906 -235.64697 0 2014800 -235.64697 -235.64697 0.00063457805 -0.0015620384 0.0062082262 -0.0027424536 -235.64697 0 2014900 -235.64697 -235.64697 3.0652218e-06 6.1085348e-06 -1.9370599e-05 2.2457729e-05 -235.64697 0 2014939 -235.64697 -235.64697 8.2355502e-09 -3.4579362e-07 -3.7211863e-07 7.426189e-07 -235.64697 0 Loop time of 16.15 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.640697097 -235.646965003 -235.646965003 Force two-norm initial, final = 1.12617 9.1664e-09 Force max component initial, final = 1.07452 2.06489e-09 Final line search alpha, max atom move = 0.5 1.03244e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.985 | 13.985 | 13.985 | 0.0 | 86.59 Neigh | 0.99206 | 0.99206 | 0.99206 | 0.0 | 6.14 Comm | 0.42072 | 0.42072 | 0.42072 | 0.0 | 2.61 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.01 Other | | 0.7501 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 142 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 : 2014939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014939 -235.51158 -235.51158 136.77514 -68.504284 -74.292069 553.12178 -235.51158 0 2015000 -235.51896 -235.51896 36.329011 41.227878 33.108133 34.651023 -235.51896 0 2015100 -235.51919 -235.51919 0.59355754 0.70220348 0.67658104 0.40188809 -235.51919 0 2015200 -235.51919 -235.51919 -0.35826072 -0.078146717 -0.54158596 -0.45504949 -235.51919 0 2015300 -235.51919 -235.51919 -0.35926574 -0.78597589 0.38036481 -0.67218615 -235.51919 0 2015400 -235.51919 -235.51919 -0.044147076 -0.11027164 -0.11244235 0.090272758 -235.51919 0 2015500 -235.51919 -235.51919 -0.002268126 -0.034296005 -0.022733779 0.050225406 -235.51919 0 2015600 -235.51919 -235.51919 0.12961906 0.096374986 0.092553152 0.19992904 -235.51919 0 2015700 -235.51919 -235.51919 0.052725829 0.02677339 0.11496262 0.016441479 -235.51919 0 2015800 -235.51919 -235.51919 0.01953569 -0.039117099 0.037903283 0.059820887 -235.51919 0 2015900 -235.51919 -235.51919 -0.039737842 -0.071272758 -0.049163738 0.0012229715 -235.51919 0 2016000 -235.51919 -235.51919 -0.13277669 -0.10122419 -0.14666007 -0.1504458 -235.51919 0 2016100 -235.51919 -235.51919 0.00019937365 -0.0028669185 0.00059413469 0.0028709048 -235.51919 0 2016200 -235.51919 -235.51919 1.5819098e-05 1.9672111e-05 2.2289293e-05 5.4958896e-06 -235.51919 0 2016300 -235.51919 -235.51919 8.7170625e-07 4.041622e-06 9.3056667e-06 -1.073217e-05 -235.51919 0 2016367 -235.51919 -235.51919 2.5897448e-09 -3.2982743e-09 -4.3286554e-09 1.5396164e-08 -235.51919 0 Loop time of 28.744 on 1 procs for 1428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.511581593 -235.519189807 -235.519189807 Force two-norm initial, final = 1.25825 1.80913e-10 Force max component initial, final = 1.20503 3.9991e-11 Final line search alpha, max atom move = 1 3.9991e-11 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.643 | 25.643 | 25.643 | 0.0 | 89.21 Neigh | 0.97882 | 0.97882 | 0.97882 | 0.0 | 3.41 Comm | 0.48305 | 0.48305 | 0.48305 | 0.0 | 1.68 Output | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.00 Modify | 0.020262 | 0.020262 | 0.020262 | 0.0 | 0.07 Other | | 1.618 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016367 -235.38023 -235.38023 142.20917 -97.560362 -55.69903 579.8869 -235.38023 0 2016400 -235.38753 -235.38753 -56.778742 -92.342279 -40.963696 -37.030253 -235.38753 0 2016500 -235.38829 -235.38829 -1.2092775 1.4009467 -1.0761635 -3.9526156 -235.38829 0 2016600 -235.38832 -235.38832 0.071944143 -0.23808363 0.90614378 -0.45222772 -235.38832 0 2016700 -235.38832 -235.38832 -0.39882408 -0.20088939 -0.78251365 -0.21306921 -235.38832 0 2016800 -235.38832 -235.38832 -0.21031586 -0.0016679669 -0.36506455 -0.26421506 -235.38832 0 2016900 -235.38832 -235.38832 -0.1354905 0.17652153 -0.42745134 -0.15554169 -235.38832 0 2017000 -235.38832 -235.38832 0.15905296 0.025762622 0.24634942 0.20504684 -235.38832 0 2017100 -235.38832 -235.38832 -0.006855359 -0.029755675 0.032986796 -0.023797198 -235.38832 0 2017200 -235.38832 -235.38832 -0.0035883658 0.031052105 -0.050523713 0.0087065104 -235.38832 0 2017300 -235.38832 -235.38832 -0.065357187 -0.083069014 -0.046486135 -0.066516411 -235.38832 0 2017400 -235.38832 -235.38832 -0.020135036 -0.03723076 0.027858049 -0.051032396 -235.38832 0 2017500 -235.38832 -235.38832 -7.3915309e-07 -8.7476881e-05 -6.6375294e-05 0.00015163472 -235.38832 0 2017544 -235.38832 -235.38832 -1.3311311e-06 -6.5800841e-07 -1.7919842e-06 -1.5434005e-06 -235.38832 0 Loop time of 23.7706 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38023224 -235.388323776 -235.388323776 Force two-norm initial, final = 1.32122 5.59819e-08 Force max component initial, final = 1.2638 1.23454e-08 Final line search alpha, max atom move = 1 1.23454e-08 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.141 | 21.141 | 21.141 | 0.0 | 88.94 Neigh | 0.83656 | 0.83656 | 0.83656 | 0.0 | 3.52 Comm | 0.44646 | 0.44646 | 0.44646 | 0.0 | 1.88 Output | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.00 Modify | 0.019389 | 0.019389 | 0.019389 | 0.0 | 0.08 Other | | 1.326 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017544 -235.25324 -235.25324 140.05912 -114.48864 -40.274423 574.94044 -235.25324 0 2017600 -235.26054 -235.26054 8.9500212 3.8829083 24.630094 -1.6629391 -235.26054 0 2017700 -235.26097 -235.26097 3.1753881 -0.61660971 1.2835513 8.8592227 -235.26097 0 2017800 -235.26101 -235.26101 0.030497659 -0.14478722 0.029686698 0.2065935 -235.26101 0 2017900 -235.26101 -235.26101 0.20346827 0.37683037 -0.44632246 0.67989688 -235.26101 0 2018000 -235.26101 -235.26101 0.15814737 0.036940296 0.34770036 0.089801442 -235.26101 0 2018100 -235.26101 -235.26101 0.0008208608 -0.013912105 0.0085198332 0.0078548541 -235.26101 0 2018167 -235.26101 -235.26101 -0.0073104722 -0.010320571 -0.0043259709 -0.0072848745 -235.26101 0 Loop time of 13.3245 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253236844 -235.261009262 -235.261009262 Force two-norm initial, final = 1.31391 3.63921e-05 Force max component initial, final = 1.25351 2.25149e-05 Final line search alpha, max atom move = 1 2.25149e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.169 | 11.169 | 11.169 | 0.0 | 83.82 Neigh | 1.0682 | 1.0682 | 1.0682 | 0.0 | 8.02 Comm | 0.39516 | 0.39516 | 0.39516 | 0.0 | 2.97 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 0.6904 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018167 -235.13546 -235.13546 132.39175 -120.98066 -28.341747 546.49767 -235.13546 0 2018200 -235.14178 -235.14178 25.09927 42.633619 0.95889956 31.705292 -235.14178 0 2018300 -235.14227 -235.14227 2.2448382 1.5688969 1.4468831 3.7187345 -235.14227 0 2018400 -235.14231 -235.14231 -0.09497095 -0.54086437 0.16968977 0.086261753 -235.14231 0 2018500 -235.14231 -235.14231 -0.0070728381 0.053009955 -0.020754855 -0.053473615 -235.14231 0 2018600 -235.14231 -235.14231 0.0006541252 0.0006349565 0.0013255505 1.8686389e-06 -235.14231 0 2018700 -235.14231 -235.14231 2.1537951e-05 -8.7473633e-06 4.1771113e-05 3.1590102e-05 -235.14231 0 2018800 -235.14231 -235.14231 5.0859459e-06 3.0550918e-06 1.1894983e-05 3.0776242e-07 -235.14231 0 2018900 -235.14231 -235.14231 -2.2804168e-08 -4.7713125e-07 3.3971089e-07 6.9007851e-08 -235.14231 0 2019000 -235.14231 -235.14231 6.2732028e-09 -3.7761119e-09 6.2738011e-09 1.6321919e-08 -235.14231 0 2019028 -235.14231 -235.14231 1.6179467e-09 3.7934823e-10 -3.7502719e-09 8.2247637e-09 -235.14231 0 Loop time of 17.4433 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.135461025 -235.142308016 -235.142308016 Force two-norm initial, final = 1.25257 1.98919e-11 Force max component initial, final = 1.19197 1.7937e-11 Final line search alpha, max atom move = 1 1.7937e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 89.00 Neigh | 0.7336 | 0.7336 | 0.7336 | 0.0 | 4.21 Comm | 0.34211 | 0.34211 | 0.34211 | 0.0 | 1.96 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0022898 | 0.0022898 | 0.0022898 | 0.0 | 0.01 Other | | 0.8398 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 2019028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019028 -235.0302 -235.0302 120.30286 -117.59129 -19.575741 498.07561 -235.0302 0 2019100 -235.03566 -235.03566 4.6014218 4.4608063 6.5463879 2.7970713 -235.03566 0 2019200 -235.03578 -235.03578 -0.30610339 2.2605504 0.39997174 -3.5788323 -235.03578 0 2019300 -235.03579 -235.03579 -0.84407916 0.099703016 -2.790786 0.15884547 -235.03579 0 2019400 -235.03579 -235.03579 0.0009248585 -0.0088000472 -0.0057701005 0.017344723 -235.03579 0 2019421 -235.03579 -235.03579 -0.024351254 -0.026789595 -0.019447022 -0.026817144 -235.03579 0 Loop time of 8.643 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.030199871 -235.035788095 -235.035788095 Force two-norm initial, final = 1.14422 0.000121783 Force max component initial, final = 1.08678 5.85088e-05 Final line search alpha, max atom move = 1 5.85088e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8851 | 6.8851 | 6.8851 | 0.0 | 79.66 Neigh | 1.0881 | 1.0881 | 1.0881 | 0.0 | 12.59 Comm | 0.22411 | 0.22411 | 0.22411 | 0.0 | 2.59 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.01 Other | | 0.4444 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019421 -234.93958 -234.93958 104.60425 -108.27206 -13.311713 435.39652 -234.93958 0 2019500 -234.94376 -234.94376 -1.9456114 -12.754231 5.4346767 1.4827205 -234.94376 0 2019600 -234.94381 -234.94381 -0.2953183 -0.49364455 0.2621379 -0.65444825 -234.94381 0 2019700 -234.94381 -234.94381 0.31698089 1.3104034 -0.32690037 -0.032560316 -234.94381 0 2019800 -234.94381 -234.94381 0.08807323 0.052744057 0.068431171 0.14304446 -234.94381 0 2019900 -234.94381 -234.94381 0.020933759 0.045740852 0.048982221 -0.031921796 -234.94381 0 2020000 -234.94381 -234.94381 3.4438915e-05 0.0042028146 -0.00083201154 -0.0032674863 -234.94381 0 2020100 -234.94381 -234.94381 -0.0023668576 -0.0056723089 -0.0064283887 0.0050001248 -234.94381 0 2020200 -234.94381 -234.94381 5.381563e-05 5.4752295e-05 5.5354852e-05 5.1339744e-05 -234.94381 0 2020300 -234.94381 -234.94381 -1.265555e-06 -2.6370451e-07 5.2459989e-08 -3.5854205e-06 -234.94381 0 2020400 -234.94381 -234.94381 1.9487839e-09 9.0854568e-10 5.5740877e-09 -6.3628178e-10 -234.94381 0 2020474 -234.94381 -234.94381 2.1462289e-10 7.7645202e-10 9.225378e-10 -1.0551211e-09 -234.94381 0 Loop time of 21.0095 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.939582489 -234.943806252 -234.943806252 Force two-norm initial, final = 1.00252 6.48766e-12 Force max component initial, final = 0.950366 2.30292e-12 Final line search alpha, max atom move = 1 2.30292e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 90.27 Neigh | 0.60913 | 0.60913 | 0.60913 | 0.0 | 2.90 Comm | 0.45251 | 0.45251 | 0.45251 | 0.0 | 2.15 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.01913 | 0.01913 | 0.01913 | 0.0 | 0.09 Other | | 0.9635 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 2020474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020474 -234.86491 -234.86491 85.922878 -93.981003 -8.6358724 360.38551 -234.86491 0 2020500 -234.86752 -234.86752 2.8706732 2.7406866 3.4490515 2.4222815 -234.86752 0 2020600 -234.8678 -234.8678 1.8264881 2.1329918 2.4896552 0.85681723 -234.8678 0 2020700 -234.86781 -234.86781 -0.21059595 -1.828959 0.97551818 0.22165295 -234.86781 0 2020800 -234.86781 -234.86781 -0.81616129 0.22753066 -1.2019475 -1.4740671 -234.86781 0 2020900 -234.86781 -234.86781 -0.052984648 0.11415087 -0.24630336 -0.026801454 -234.86781 0 2021000 -234.86781 -234.86781 -0.019468614 -0.082655565 0.15284076 -0.12859103 -234.86781 0 2021100 -234.86781 -234.86781 0.1728405 0.28316249 0.13580549 0.099553529 -234.86781 0 2021200 -234.86781 -234.86781 0.14776703 0.19153673 0.076332609 0.17543176 -234.86781 0 2021300 -234.86781 -234.86781 -0.0013613017 -0.00016958378 -0.0026040794 -0.0013102419 -234.86781 0 2021400 -234.86781 -234.86781 -1.5383021e-05 -2.8241654e-05 -3.4151574e-06 -1.4492251e-05 -234.86781 0 2021500 -234.86781 -234.86781 -9.0736132e-07 -1.8259885e-06 1.4335085e-06 -2.3296039e-06 -234.86781 0 2021600 -234.86781 -234.86781 -3.2449825e-09 -4.2878711e-09 -4.5142942e-09 -9.3278219e-10 -234.86781 0 2021662 -234.86781 -234.86781 -1.5437637e-11 1.0090878e-09 6.8501436e-10 -1.7404151e-09 -234.86781 0 Loop time of 24.0574 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.864913448 -234.867813353 -234.867813353 Force two-norm initial, final = 0.832095 5.43134e-12 Force max component initial, final = 0.786892 3.79996e-12 Final line search alpha, max atom move = 1 3.79996e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.262 | 21.262 | 21.262 | 0.0 | 88.38 Neigh | 0.941 | 0.941 | 0.941 | 0.0 | 3.91 Comm | 0.46152 | 0.46152 | 0.46152 | 0.0 | 1.92 Output | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.00 Modify | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.08 Other | | 1.373 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021662 -234.8069 -234.8069 67.656455 -74.691176 -4.7481626 282.4087 -234.8069 0 2021700 -234.80856 -234.80856 -0.30314298 8.8102596 -7.9042656 -1.815423 -234.80856 0 2021800 -234.80867 -234.80867 -0.9243326 -0.99215772 -1.220111 -0.56072908 -234.80867 0 2021900 -234.80868 -234.80868 0.3528495 0.68093791 -0.038241092 0.41585167 -234.80868 0 2022000 -234.80868 -234.80868 0.1817336 0.16341687 0.048005897 0.33377804 -234.80868 0 2022100 -234.80868 -234.80868 0.0039308931 0.0053234613 0.0039635334 0.0025056847 -234.80868 0 2022200 -234.80868 -234.80868 -4.8530405e-05 -7.8066391e-06 -6.2661575e-05 -7.5123002e-05 -234.80868 0 2022300 -234.80868 -234.80868 1.0459529e-06 -1.5901114e-08 2.2093308e-06 9.4442894e-07 -234.80868 0 2022368 -234.80868 -234.80868 -1.5671382e-09 3.4967563e-09 -3.7856236e-09 -4.4125473e-09 -234.80868 0 Loop time of 14.2429 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.806902174 -234.808677043 -234.808677043 Force two-norm initial, final = 0.652471 1.83049e-11 Force max component initial, final = 0.616802 9.63703e-12 Final line search alpha, max atom move = 1 9.63703e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.646 | 12.646 | 12.646 | 0.0 | 88.79 Neigh | 0.56077 | 0.56077 | 0.56077 | 0.0 | 3.94 Comm | 0.43318 | 0.43318 | 0.43318 | 0.0 | 3.04 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.01 Other | | 0.6007 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 2022368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022368 -234.76595 -234.76595 47.123895 -54.653281 -3.1256959 199.15066 -234.76595 0 2022400 -234.76679 -234.76679 5.1072284 11.418167 -14.19033 18.093848 -234.76679 0 2022500 -234.76684 -234.76684 -2.6058625 0.89573791 -4.8706785 -3.8426468 -234.76684 0 2022600 -234.76685 -234.76685 -0.12305541 0.53576273 -1.2955065 0.39057755 -234.76685 0 2022700 -234.76685 -234.76685 -0.33617868 -0.88700534 0.21514033 -0.33667105 -234.76685 0 2022800 -234.76685 -234.76685 0.044506585 0.034489764 0.05932426 0.039705733 -234.76685 0 2022870 -234.76685 -234.76685 0.0012957268 0.0016195608 0.00091815178 0.001349468 -234.76685 0 Loop time of 10.0824 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 = -234.765952312 -234.76684693 -234.76684693 Force two-norm initial, final = 0.461324 6.45566e-06 Force max component initial, final = 0.435056 3.53878e-06 Final line search alpha, max atom move = 1 3.53878e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9707 | 8.9707 | 8.9707 | 0.0 | 88.97 Neigh | 0.35964 | 0.35964 | 0.35964 | 0.0 | 3.57 Comm | 0.21127 | 0.21127 | 0.21127 | 0.0 | 2.10 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.01 Other | | 0.5391 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2022870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022870 -234.74224 -234.74224 26.979515 -32.103301 -1.8379194 114.87977 -234.74224 0 2022900 -234.74251 -234.74251 0.36368094 1.7221212 1.2291404 -1.8602188 -234.74251 0 2023000 -234.74254 -234.74254 -0.10820237 -0.217948 -0.10788577 0.0012266562 -234.74254 0 2023100 -234.74255 -234.74255 -0.27052096 -0.37020169 -0.25651141 -0.18484978 -234.74255 0 2023200 -234.74255 -234.74255 -0.037895261 -0.1491831 0.098481786 -0.062984464 -234.74255 0 2023300 -234.74255 -234.74255 -0.047214672 0.029924052 -0.16352691 -0.0080411538 -234.74255 0 2023400 -234.74255 -234.74255 -0.13001345 -0.053260125 -0.16903568 -0.16774454 -234.74255 0 2023500 -234.74255 -234.74255 -0.017936159 -0.058154973 0.040556073 -0.036209576 -234.74255 0 2023600 -234.74255 -234.74255 0.071732846 0.068971837 0.11187032 0.034356382 -234.74255 0 2023700 -234.74255 -234.74255 -7.5744679e-06 -3.34179e-05 -0.00010283827 0.00011353277 -234.74255 0 2023800 -234.74255 -234.74255 -1.7394807e-06 -2.2985902e-06 -9.3576333e-07 -1.9840887e-06 -234.74255 0 2023900 -234.74255 -234.74255 2.8451471e-09 -2.6967185e-08 -1.6649076e-08 5.2151702e-08 -234.74255 0 2023907 -234.74255 -234.74255 -1.0384131e-07 -9.2792719e-08 -9.627771e-08 -1.2245351e-07 -234.74255 0 Loop time of 20.1491 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.742236157 -234.742545477 -234.742545477 Force two-norm initial, final = 0.26665 5.05487e-10 Force max component initial, final = 0.251001 2.67546e-10 Final line search alpha, max atom move = 1 2.67546e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.566 | 18.566 | 18.566 | 0.0 | 92.14 Neigh | 0.22054 | 0.22054 | 0.22054 | 0.0 | 1.09 Comm | 0.42458 | 0.42458 | 0.42458 | 0.0 | 2.11 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.00 Modify | 0.0027475 | 0.0027475 | 0.0027475 | 0.0 | 0.01 Other | | 0.935 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 2023907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023907 -234.73584 -234.73584 7.4673766 -8.5538085 -0.56883081 31.524769 -234.73584 0 2024000 -234.73587 -234.73587 0.56240584 0.45034039 -0.23416123 1.4710384 -234.73587 0 2024100 -234.73587 -234.73587 -0.48460126 0.073186724 -1.1194563 -0.40753419 -234.73587 0 2024200 -234.73587 -234.73587 -0.015168269 0.00028302169 -0.031230545 -0.014557284 -234.73587 0 2024300 -234.73587 -234.73587 -4.4036867e-05 0.00052828675 -0.00098150485 0.0003211075 -234.73587 0 2024345 -234.73587 -234.73587 0.00020780014 -0.0014355443 8.4476702e-05 0.001974468 -234.73587 0 Loop time of 8.59782 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.735839022 -234.735873828 -234.735873828 Force two-norm initial, final = 0.0738116 5.3971e-06 Force max component initial, final = 0.0688848 4.3144e-06 Final line search alpha, max atom move = 1 4.3144e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9164 | 7.9164 | 7.9164 | 0.0 | 92.07 Neigh | 0.10956 | 0.10956 | 0.10956 | 0.0 | 1.27 Comm | 0.19869 | 0.19869 | 0.19869 | 0.0 | 2.31 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.01 Other | | 0.3717 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024345 -234.74679 -234.74679 -12.456106 13.830095 0.74186168 -51.940275 -234.74679 0 2024400 -234.74686 -234.74686 -0.72565454 -0.65123492 -0.22913136 -1.2965973 -234.74686 0 2024500 -234.74686 -234.74686 0.050456458 0.16021779 -0.10001348 0.091165059 -234.74686 0 2024600 -234.74686 -234.74686 0.048041807 0.37260682 -0.046549406 -0.18193199 -234.74686 0 2024700 -234.74686 -234.74686 0.00089181986 -0.0067523778 0.007469472 0.0019583654 -234.74686 0 2024800 -234.74686 -234.74686 0.0086043243 0.0087788167 0.011849415 0.0051847408 -234.74686 0 2024811 -234.74686 -234.74686 0.0079581355 0.012306551 0.0044561152 0.0071117402 -234.74686 0 Loop time of 9.11662 on 1 procs for 466 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.746791475 -234.746864471 -234.746864471 Force two-norm initial, final = 0.120502 3.30393e-05 Force max component initial, final = 0.113498 2.68902e-05 Final line search alpha, max atom move = 1 2.68902e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2835 | 8.2835 | 8.2835 | 0.0 | 90.86 Neigh | 0.15992 | 0.15992 | 0.15992 | 0.0 | 1.75 Comm | 0.22143 | 0.22143 | 0.22143 | 0.0 | 2.43 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.01 Other | | 0.4503 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 2024811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024811 -234.77505 -234.77505 -31.343977 35.892056 2.5694366 -132.49342 -234.77505 0 2024900 -234.77547 -234.77547 1.2348667 -0.13435169 1.9601937 1.878758 -234.77547 0 2025000 -234.77547 -234.77547 -0.30993162 -0.13887106 -0.3230452 -0.46787859 -234.77547 0 2025100 -234.77547 -234.77547 0.01792862 0.0276964 -0.13615777 0.16224723 -234.77547 0 2025199 -234.77547 -234.77547 -0.015024816 -0.0069045848 -0.022710149 -0.015459715 -234.77547 0 Loop time of 7.74526 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.775054145 -234.775471395 -234.775471395 Force two-norm initial, final = 0.30676 9.95875e-05 Force max component initial, final = 0.289506 4.96189e-05 Final line search alpha, max atom move = 1 4.96189e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8652 | 6.8652 | 6.8652 | 0.0 | 88.64 Neigh | 0.25991 | 0.25991 | 0.25991 | 0.0 | 3.36 Comm | 0.17231 | 0.17231 | 0.17231 | 0.0 | 2.22 Output | 0.016434 | 0.016434 | 0.016434 | 0.0 | 0.21 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.01 Other | | 0.4303 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 2025199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025199 -234.82052 -234.82052 -49.687165 57.322332 4.057245 -210.44107 -234.82052 0 2025200 -234.82059 -234.82059 27.738394 42.002966 24.462786 16.74943 -234.82059 0 2025300 -234.82156 -234.82156 -0.67659817 -1.1090696 0.10068372 -1.0214087 -234.82156 0 2025400 -234.82157 -234.82157 -0.50976847 -0.48512152 -0.55743085 -0.48675304 -234.82157 0 2025500 -234.82157 -234.82157 0.18176395 -0.1064759 -0.055695711 0.70746346 -234.82157 0 2025600 -234.82157 -234.82157 -0.00037420238 0.0049099538 -0.048817267 0.042784706 -234.82157 0 2025700 -234.82157 -234.82157 -0.010999027 -0.014710264 -0.010910075 -0.007376743 -234.82157 0 2025800 -234.82157 -234.82157 -0.00010141269 -0.00045874242 -0.0010708301 0.0012253345 -234.82157 0 2025816 -234.82157 -234.82157 -0.0017652733 -0.0024076264 -0.0011174596 -0.0017707338 -234.82157 0 Loop time of 12.2791 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.820522659 -234.821572713 -234.821572713 Force two-norm initial, final = 0.487246 8.94901e-06 Force max component initial, final = 0.459777 5.25902e-06 Final line search alpha, max atom move = 1 5.25902e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 89.28 Neigh | 0.39574 | 0.39574 | 0.39574 | 0.0 | 3.22 Comm | 0.31434 | 0.31434 | 0.31434 | 0.0 | 2.56 Output | 0.016658 | 0.016658 | 0.016658 | 0.0 | 0.14 Modify | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.15 Other | | 0.5723 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 2025816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025816 -234.88296 -234.88296 -68.113931 74.77345 6.1695201 -285.28476 -234.88296 0 2025900 -234.88487 -234.88487 -3.0466086 -7.6769395 4.5174727 -5.9803589 -234.88487 0 2026000 -234.8849 -234.8849 -0.47000104 -0.85136633 -0.14094248 -0.4176943 -234.8849 0 2026100 -234.8849 -234.8849 -0.016311645 -0.49347276 0.3960551 0.048482725 -234.8849 0 2026200 -234.8849 -234.8849 0.21829502 0.19604843 0.2524606 0.20637604 -234.8849 0 2026300 -234.8849 -234.8849 -0.004703813 -0.019487416 0.015142914 -0.0097669376 -234.8849 0 2026346 -234.8849 -234.8849 -0.0087477376 -0.0096365445 -0.0043563475 -0.012250321 -234.8849 0 Loop time of 10.8991 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.882955204 -234.88490324 -234.88490324 Force two-norm initial, final = 0.658827 3.6407e-05 Force max component initial, final = 0.62319 2.67612e-05 Final line search alpha, max atom move = 1 2.67612e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2065 | 9.2065 | 9.2065 | 0.0 | 84.47 Neigh | 0.77644 | 0.77644 | 0.77644 | 0.0 | 7.12 Comm | 0.25125 | 0.25125 | 0.25125 | 0.0 | 2.31 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.01 Other | | 0.6633 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 107 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 : 2026346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026346 -234.96185 -234.96185 -84.36161 91.417406 9.2458873 -353.74812 -234.96185 0 2026400 -234.96476 -234.96476 -4.3937669 -35.120247 29.572476 -7.6335293 -234.96476 0 2026500 -234.96489 -234.96489 -0.48229816 -1.0027008 -1.4248988 0.98070509 -234.96489 0 2026600 -234.9649 -234.9649 -0.084830271 0.34784614 0.45820472 -1.0605417 -234.9649 0 2026700 -234.9649 -234.9649 -0.18834643 -0.23958251 -0.20689376 -0.11856301 -234.9649 0 2026800 -234.9649 -234.9649 0.051157089 0.080277978 0.074701219 -0.0015079311 -234.9649 0 2026900 -234.9649 -234.9649 -0.05163755 0.020637494 -0.082851189 -0.092698954 -234.9649 0 2027000 -234.9649 -234.9649 0.14833406 0.14758044 0.16647422 0.13094753 -234.9649 0 2027100 -234.9649 -234.9649 -0.068684741 -0.015376713 -0.070144365 -0.12053314 -234.9649 0 2027200 -234.9649 -234.9649 -0.00065920907 -0.0011667943 -0.00045300704 -0.0003578259 -234.9649 0 2027300 -234.9649 -234.9649 2.7275005e-06 -3.957985e-05 -1.9605771e-05 6.7368123e-05 -234.9649 0 2027400 -234.9649 -234.9649 -2.0339235e-07 7.6641796e-09 -1.3194719e-06 7.0163062e-07 -234.9649 0 2027500 -234.9649 -234.9649 -5.3522388e-10 -1.8627813e-09 -7.8459391e-10 1.0417036e-09 -234.9649 0 2027565 -234.9649 -234.9649 -7.6302354e-09 6.7327566e-09 -1.4209733e-08 -1.541373e-08 -234.9649 0 Loop time of 24.3031 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.961851186 -234.964898116 -234.964898116 Force two-norm initial, final = 0.816315 4.84128e-11 Force max component initial, final = 0.772564 3.36644e-11 Final line search alpha, max atom move = 1 3.36644e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 88.81 Neigh | 0.68198 | 0.68198 | 0.68198 | 0.0 | 2.81 Comm | 0.58393 | 0.58393 | 0.58393 | 0.0 | 2.40 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.00 Modify | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 0.02 Other | | 1.448 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2027565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027565 -235.0563 -235.0563 -100.54773 102.17164 13.038648 -416.85348 -235.0563 0 2027600 -235.06023 -235.06023 -4.8159722 -14.923694 -2.9606341 3.4364116 -235.06023 0 2027700 -235.06058 -235.06058 -3.9974197 -0.403924 -7.5238745 -4.0644605 -235.06058 0 2027800 -235.06059 -235.06059 -0.49224645 -1.6409841 0.4624834 -0.29823863 -235.06059 0 2027900 -235.06059 -235.06059 -0.27437781 0.15686149 -0.20182923 -0.77816569 -235.06059 0 2028000 -235.0606 -235.0606 0.23943622 0.31380858 -0.033003318 0.43750339 -235.0606 0 2028100 -235.0606 -235.0606 0.022285187 0.073681524 -0.079647892 0.07282193 -235.0606 0 2028200 -235.0606 -235.0606 -0.020262467 -0.018985848 -0.047870843 0.0060692914 -235.0606 0 2028300 -235.0606 -235.0606 -0.00014996171 0.00055092795 -0.0018475937 0.00084678061 -235.0606 0 2028400 -235.0606 -235.0606 -0.00014849692 0.00016643108 -7.6098861e-05 -0.00053582298 -235.0606 0 2028500 -235.0606 -235.0606 -1.2082023e-06 -5.9878147e-07 -4.4394021e-07 -2.5818852e-06 -235.0606 0 2028506 -235.0606 -235.0606 -1.0826451e-06 -2.9069016e-06 -4.1105037e-06 3.76947e-06 -235.0606 0 Loop time of 19.1618 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.056298855 -235.06059508 -235.06059508 Force two-norm initial, final = 0.959038 1.41511e-08 Force max component initial, final = 0.910121 8.97211e-09 Final line search alpha, max atom move = 1 8.97211e-09 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.784 | 16.784 | 16.784 | 0.0 | 87.59 Neigh | 0.97584 | 0.97584 | 0.97584 | 0.0 | 5.09 Comm | 0.40186 | 0.40186 | 0.40186 | 0.0 | 2.10 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 0.01 Other | | 0.9966 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 137 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 : 2028506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028506 -235.1648 -235.1648 -112.39476 108.89966 19.58684 -465.67079 -235.1648 0 2028600 -235.17021 -235.17021 -1.7631251 5.2477003 0.31379766 -10.850873 -235.17021 0 2028700 -235.17032 -235.17032 -0.21896948 -0.40181845 -0.13837213 -0.11671786 -235.17032 0 2028800 -235.17033 -235.17033 -0.3702056 -0.01954401 -0.99626054 -0.094812261 -235.17033 0 2028900 -235.17033 -235.17033 0.083032045 0.022469571 0.099383374 0.12724319 -235.17033 0 2029000 -235.17033 -235.17033 0.02766743 -0.033741715 0.06516417 0.051579836 -235.17033 0 2029100 -235.17033 -235.17033 0.047443704 0.025194673 0.01347184 0.1036646 -235.17033 0 2029200 -235.17033 -235.17033 0.016557022 -0.0042895616 0.014542566 0.039418061 -235.17033 0 2029300 -235.17033 -235.17033 -0.0076561811 -0.0040392813 0.0079446171 -0.026873879 -235.17033 0 2029400 -235.17033 -235.17033 -0.00026207346 -0.00018907362 -0.00030349995 -0.00029364679 -235.17033 0 2029500 -235.17033 -235.17033 -0.00014282909 -4.3964057e-05 -0.00011968519 -0.00026483802 -235.17033 0 2029600 -235.17033 -235.17033 1.9988268e-09 1.0589958e-06 1.1113056e-06 -2.1643049e-06 -235.17033 0 2029700 -235.17033 -235.17033 -9.6529103e-09 -4.0692709e-08 8.4871551e-09 3.2468234e-09 -235.17033 0 2029800 -235.17033 -235.17033 -4.57867e-10 -1.4841449e-09 -7.194361e-10 8.2997996e-10 -235.17033 0 2029865 -235.17033 -235.17033 -1.0673988e-10 -1.5470723e-10 -6.6838722e-10 5.0287482e-10 -235.17033 0 Loop time of 27.2722 on 1 procs for 1359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.164803005 -235.170326245 -235.170326245 Force two-norm initial, final = 1.06943 2.43708e-12 Force max component initial, final = 1.01636 1.45837e-12 Final line search alpha, max atom move = 1 1.45837e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.36 | 24.36 | 24.36 | 0.0 | 89.32 Neigh | 0.97024 | 0.97024 | 0.97024 | 0.0 | 3.56 Comm | 0.52797 | 0.52797 | 0.52797 | 0.0 | 1.94 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.00 Modify | 0.036654 | 0.036654 | 0.036654 | 0.0 | 0.13 Other | | 1.377 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 136 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 : 2029865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029865 -235.28488 -235.28488 -121.95339 108.67693 28.065777 -502.60287 -235.28488 0 2029900 -235.291 -235.291 10.695908 19.799731 22.783636 -10.495642 -235.291 0 2030000 -235.29148 -235.29148 -1.7761987 -1.49836 -0.84455803 -2.9856781 -235.29148 0 2030100 -235.29148 -235.29148 0.62948633 -0.14070636 0.58445457 1.4447108 -235.29148 0 2030200 -235.29148 -235.29148 0.34475868 -0.19164157 -0.56526758 1.7911852 -235.29148 0 2030300 -235.29149 -235.29149 0.037423526 -0.0044071777 0.049896972 0.066780785 -235.29149 0 2030400 -235.29149 -235.29149 0.0025695162 -0.0086710306 0.014962151 0.001417428 -235.29149 0 2030500 -235.29149 -235.29149 3.2232097e-05 -1.1995504e-05 0.0001104073 -1.7155067e-06 -235.29149 0 2030563 -235.29149 -235.29149 -6.9687602e-05 -0.00022860696 5.9255466e-05 -3.9711313e-05 -235.29149 0 Loop time of 14.4139 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284884248 -235.291485697 -235.291485697 Force two-norm initial, final = 1.15099 5.25183e-07 Force max component initial, final = 1.09656 4.98475e-07 Final line search alpha, max atom move = 1 4.98475e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.375 | 12.375 | 12.375 | 0.0 | 85.86 Neigh | 0.90267 | 0.90267 | 0.90267 | 0.0 | 6.26 Comm | 0.34102 | 0.34102 | 0.34102 | 0.0 | 2.37 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.01 Other | | 0.7925 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 131 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 : 2030563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030563 -235.41283 -235.41283 -127.50471 100.53045 39.273535 -522.31813 -235.41283 0 2030600 -235.4196 -235.4196 -16.492152 -17.758098 -26.687194 -5.0311632 -235.4196 0 2030700 -235.42014 -235.42014 2.1997218 -5.493713 6.6849661 5.4079121 -235.42014 0 2030800 -235.42015 -235.42015 -0.091878274 -0.11771122 0.26351573 -0.42143934 -235.42015 0 2030900 -235.42015 -235.42015 -0.87015696 -1.3843381 -0.3394195 -0.88671324 -235.42015 0 2031000 -235.42015 -235.42015 -0.31706008 -0.29645359 -0.29516798 -0.35955868 -235.42015 0 2031100 -235.42015 -235.42015 4.5293241e-05 -0.01066341 0.023933842 -0.013134552 -235.42015 0 2031200 -235.42015 -235.42015 0.0063652425 0.0048915192 -0.00071661106 0.014920819 -235.42015 0 2031300 -235.42015 -235.42015 -5.4197891e-06 -1.074693e-05 -1.8264992e-05 1.2752554e-05 -235.42015 0 2031400 -235.42015 -235.42015 -1.9756954e-08 -1.479246e-07 8.8649419e-08 4.3212803e-12 -235.42015 0 2031500 -235.42015 -235.42015 2.8779473e-09 1.2519359e-08 -2.0403722e-09 -1.8451444e-09 -235.42015 0 2031567 -235.42015 -235.42015 -1.3662023e-09 -1.1148564e-09 -6.1865757e-10 -2.3650928e-09 -235.42015 0 Loop time of 20.1663 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.412827609 -235.420148287 -235.420148287 Force two-norm initial, final = 1.19243 6.11393e-12 Force max component initial, final = 1.13913 5.15884e-12 Final line search alpha, max atom move = 1 5.15884e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 87.62 Neigh | 0.74047 | 0.74047 | 0.74047 | 0.0 | 3.67 Comm | 0.5544 | 0.5544 | 0.5544 | 0.0 | 2.75 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.10 Other | | 1.181 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 2031567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031567 -235.54343 -235.54343 -127.48435 82.395063 53.856754 -518.70486 -235.54343 0 2031600 -235.55022 -235.55022 -6.1338643 0.15065373 -0.88962315 -17.662624 -235.55022 0 2031700 -235.55081 -235.55081 8.1065231 20.998965 -8.88086 12.201464 -235.55081 0 2031800 -235.55087 -235.55087 -0.47065794 -0.41491564 -0.2502562 -0.74680198 -235.55087 0 2031900 -235.55087 -235.55087 0.30845169 -0.15390119 0.67761104 0.40164522 -235.55087 0 2032000 -235.55087 -235.55087 -0.14692722 -0.10010585 0.27647585 -0.61715167 -235.55087 0 2032100 -235.55087 -235.55087 0.071608766 0.11612547 0.18089473 -0.082193903 -235.55087 0 2032200 -235.55087 -235.55087 -0.1329206 -0.090913308 -0.10894543 -0.19890306 -235.55087 0 2032300 -235.55087 -235.55087 -0.074499712 -0.064154172 -0.089783498 -0.069561467 -235.55087 0 2032400 -235.55087 -235.55087 0.00063345086 0.00063514738 0.00057602605 0.00068917914 -235.55087 0 2032500 -235.55087 -235.55087 2.4470752e-05 5.6040897e-05 0.00015162178 -0.00013425042 -235.55087 0 2032600 -235.55087 -235.55087 3.8345677e-07 3.3904017e-07 1.5556766e-06 -7.4434647e-07 -235.55087 0 2032700 -235.55087 -235.55087 -1.2525716e-08 -4.3623382e-09 -2.627593e-08 -6.9388794e-09 -235.55087 0 2032730 -235.55087 -235.55087 -6.924315e-10 -1.2636306e-09 -1.0075425e-09 1.9387867e-10 -235.55087 0 Loop time of 24.0304 on 1 procs for 1163 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 = -235.543428198 -235.550874035 -235.550874035 Force two-norm initial, final = 1.18096 4.51296e-12 Force max component initial, final = 1.13079 2.75314e-12 Final line search alpha, max atom move = 1 2.75314e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.969 | 20.969 | 20.969 | 0.0 | 87.26 Neigh | 1.2118 | 1.2118 | 1.2118 | 0.0 | 5.04 Comm | 0.47262 | 0.47262 | 0.47262 | 0.0 | 1.97 Output | 0.01687 | 0.01687 | 0.01687 | 0.0 | 0.07 Modify | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.01 Other | | 1.357 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 178 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 : 2032730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032730 -235.66983 -235.66983 -122.05959 53.883855 71.484215 -491.54685 -235.66983 0 2032800 -235.67614 -235.67614 -6.1968426 -33.032973 -22.313223 36.755668 -235.67614 0 2032900 -235.67655 -235.67655 8.0457258 11.25707 12.640347 0.23976068 -235.67655 0 2033000 -235.67664 -235.67664 -2.3377023 -10.849179 -3.0176803 6.8537522 -235.67664 0 2033100 -235.67665 -235.67665 0.55567545 -0.22237962 1.5345342 0.35487175 -235.67665 0 2033200 -235.67665 -235.67665 0.020465685 0.29842483 0.08401452 -0.3210423 -235.67665 0 2033300 -235.67665 -235.67665 0.076573816 -0.035155857 -0.024950797 0.2898281 -235.67665 0 2033400 -235.67665 -235.67665 0.037584631 0.084252665 0.098030308 -0.069529079 -235.67665 0 2033500 -235.67665 -235.67665 0.0038759887 -0.041913983 -0.012694763 0.066236712 -235.67665 0 2033600 -235.67665 -235.67665 0.02507109 -0.049050661 0.029382204 0.094881727 -235.67665 0 2033700 -235.67665 -235.67665 0.040414636 0.017564136 0.029291695 0.074388078 -235.67665 0 2033800 -235.67665 -235.67665 -0.022781585 0.029233068 -0.05132531 -0.046252515 -235.67665 0 2033900 -235.67665 -235.67665 -0.0065770003 -0.055197203 0.0020256871 0.033440515 -235.67665 0 2034000 -235.67665 -235.67665 -0.0068342175 0.013154863 -0.00064862907 -0.033008887 -235.67665 0 2034100 -235.67665 -235.67665 -0.0011664125 -0.00042852624 -0.0027133989 -0.00035731253 -235.67665 0 2034153 -235.67665 -235.67665 2.3237519e-05 3.1769351e-05 1.7664013e-05 2.0279193e-05 -235.67665 0 Loop time of 31.2622 on 1 procs for 1423 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 = -235.669831492 -235.676649929 -235.676649929 Force two-norm initial, final = 1.11782 4.11311e-07 Force max component initial, final = 1.07118 1.13893e-07 Final line search alpha, max atom move = 1 1.13893e-07 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.138 | 26.138 | 26.138 | 0.0 | 83.61 Neigh | 2.8065 | 2.8065 | 2.8065 | 0.0 | 8.98 Comm | 0.79535 | 0.79535 | 0.79535 | 0.0 | 2.54 Output | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.00 Modify | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.07 Other | | 1.5 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 392 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034153 -235.7839 -235.7839 -109.15317 14.670029 92.359703 -434.48925 -235.7839 0 2034200 -235.789 -235.789 13.113264 18.788993 25.766208 -5.2154085 -235.789 0 2034300 -235.7893 -235.7893 23.707389 14.138625 14.150423 42.833118 -235.7893 0 2034400 -235.78935 -235.78935 0.23028045 -1.7996469 1.4056111 1.0848771 -235.78935 0 2034500 -235.78935 -235.78935 0.1064584 -1.3619252 0.81902084 0.8622796 -235.78935 0 2034600 -235.78935 -235.78935 0.028399281 0.010873607 -0.034134635 0.10845887 -235.78935 0 2034700 -235.78935 -235.78935 0.049447405 0.053534704 0.087272765 0.007534746 -235.78935 0 2034800 -235.78935 -235.78935 -0.11170619 -0.096345971 -0.081070363 -0.15770222 -235.78935 0 2034900 -235.78935 -235.78935 -0.057584725 -0.093429733 -0.070111686 -0.0092127555 -235.78935 0 2035000 -235.78935 -235.78935 0.02167402 0.022315537 0.048063178 -0.0053566563 -235.78935 0 2035100 -235.78935 -235.78935 0.052240043 0.015354497 0.061568376 0.079797256 -235.78935 0 2035200 -235.78935 -235.78935 -0.024295802 0.016547354 -0.018222133 -0.071212626 -235.78935 0 2035300 -235.78935 -235.78935 0.00027249684 0.0076960276 0.0073721614 -0.014250698 -235.78935 0 2035400 -235.78935 -235.78935 0.0014082292 0.0015224193 0.00043202075 0.0022702475 -235.78935 0 2035500 -235.78935 -235.78935 -0.00015764995 -0.00014007472 -0.00036215122 2.9276077e-05 -235.78935 0 2035600 -235.78935 -235.78935 -9.9060028e-07 -4.5612759e-06 4.9701984e-06 -3.3807233e-06 -235.78935 0 2035700 -235.78935 -235.78935 1.9091173e-09 5.2891462e-10 2.321029e-09 2.8774083e-09 -235.78935 0 2035720 -235.78935 -235.78935 1.2860794e-08 1.3692391e-08 -2.0722276e-08 4.5612267e-08 -235.78935 0 Loop time of 32.6173 on 1 procs for 1567 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 = -235.783902909 -235.789348928 -235.789348928 Force two-norm initial, final = 0.994301 1.1384e-10 Force max component initial, final = 0.946504 9.93825e-11 Final line search alpha, max atom move = 1 9.93825e-11 Iterations, force evaluations = 1567 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.705 | 28.705 | 28.705 | 0.0 | 88.00 Neigh | 1.3164 | 1.3164 | 1.3164 | 0.0 | 4.04 Comm | 0.71209 | 0.71209 | 0.71209 | 0.0 | 2.18 Output | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.00 Modify | 0.0049939 | 0.0049939 | 0.0049939 | 0.0 | 0.02 Other | | 1.878 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 182 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 : 2035720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035720 -235.87722 -235.87722 -88.746756 -31.496982 114.48628 -349.22957 -235.87722 0 2035800 -235.8807 -235.8807 -14.512396 -16.352853 5.7188703 -32.903207 -235.8807 0 2035900 -235.88081 -235.88081 -0.89356853 -0.91381315 -1.9922575 0.22536507 -235.88081 0 2036000 -235.88082 -235.88082 0.33870839 2.8765419 -0.66211864 -1.1982981 -235.88082 0 2036100 -235.88082 -235.88082 -0.16471437 0.033630056 -0.45649199 -0.071281164 -235.88082 0 2036200 -235.88082 -235.88082 0.054691014 0.14714267 -0.16544138 0.18237175 -235.88082 0 2036300 -235.88082 -235.88082 -0.010508383 -0.015890855 -0.00052988832 -0.015104407 -235.88082 0 2036400 -235.88082 -235.88082 0.0029088581 0.0027026571 0.0027579944 0.0032659228 -235.88082 0 2036500 -235.88082 -235.88082 0.00020447967 0.0002078015 0.0004368391 -3.1201606e-05 -235.88082 0 2036600 -235.88082 -235.88082 2.3461344e-08 -6.5280509e-09 -1.4778899e-09 7.8389974e-08 -235.88082 0 2036700 -235.88082 -235.88082 1.7121109e-09 1.0121743e-09 1.7646876e-09 2.3594709e-09 -235.88082 0 2036706 -235.88082 -235.88082 1.4968573e-09 -2.6653806e-09 -1.7024766e-09 8.8584292e-09 -235.88082 0 Loop time of 20.8396 on 1 procs for 986 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 = -235.877222739 -235.880819244 -235.880819244 Force two-norm initial, final = 0.824178 2.10225e-11 Force max component initial, final = 0.760543 1.9295e-11 Final line search alpha, max atom move = 1 1.9295e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.106 | 18.106 | 18.106 | 0.0 | 86.88 Neigh | 1.0841 | 1.0841 | 1.0841 | 0.0 | 5.20 Comm | 0.44496 | 0.44496 | 0.44496 | 0.0 | 2.14 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.0033207 | 0.0033207 | 0.0033207 | 0.0 | 0.02 Other | | 1.201 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 2036706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036706 -235.94278 -235.94278 -62.536685 -81.815103 136.42002 -242.21497 -235.94278 0 2036800 -235.94454 -235.94454 -1.1776954 1.3457588 -3.4202717 -1.4585733 -235.94454 0 2036900 -235.94457 -235.94457 -0.71663622 -0.76989099 -1.1209296 -0.25908804 -235.94457 0 2037000 -235.94457 -235.94457 -0.35933846 0.03926897 -0.47844926 -0.63883508 -235.94457 0 2037100 -235.94457 -235.94457 -0.14229023 0.036123955 -0.22012072 -0.24287393 -235.94457 0 2037200 -235.94457 -235.94457 -0.02666564 -0.019044758 -0.075543443 0.01459128 -235.94457 0 2037300 -235.94457 -235.94457 -0.018495774 -0.042800614 -0.040541208 0.027854501 -235.94457 0 2037400 -235.94457 -235.94457 -0.0014443799 -0.0039604876 0.00024786094 -0.0006205131 -235.94457 0 2037500 -235.94457 -235.94457 8.684658e-06 6.2811852e-06 1.1484236e-05 8.2885527e-06 -235.94457 0 2037533 -235.94457 -235.94457 2.0464872e-08 -4.8543563e-09 3.4858564e-08 3.139041e-08 -235.94457 0 Loop time of 17.3063 on 1 procs for 827 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.942779535 -235.944573286 -235.944573286 Force two-norm initial, final = 0.644121 8.40109e-10 Force max component initial, final = 0.527367 1.45567e-10 Final line search alpha, max atom move = 0.5 7.27835e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.248 | 15.248 | 15.248 | 0.0 | 88.11 Neigh | 0.79238 | 0.79238 | 0.79238 | 0.0 | 4.58 Comm | 0.34698 | 0.34698 | 0.34698 | 0.0 | 2.00 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.02 Other | | 0.9155 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037533 -235.97696 -235.97696 -32.622978 -128.29774 154.99419 -124.56539 -235.97696 0 2037600 -235.97751 -235.97751 -1.3750281 1.6176647 -3.5294204 -2.2133285 -235.97751 0 2037700 -235.97752 -235.97752 0.68070191 -0.34879505 1.4379003 0.95300044 -235.97752 0 2037800 -235.97752 -235.97752 0.65037466 0.42924302 1.122323 0.39955795 -235.97752 0 2037900 -235.97752 -235.97752 -0.071588431 -0.052700891 -0.2613053 0.099240897 -235.97752 0 2038000 -235.97752 -235.97752 0.011650905 0.015006878 0.004982399 0.014963437 -235.97752 0 2038100 -235.97752 -235.97752 0.005186444 0.0016070582 0.0095992483 0.0043530254 -235.97752 0 2038200 -235.97752 -235.97752 3.497966e-05 5.6316889e-05 -6.7990811e-05 0.0001166129 -235.97752 0 2038300 -235.97752 -235.97752 -3.6083173e-07 -2.6937108e-07 -1.6094149e-07 -6.5218261e-07 -235.97752 0 2038381 -235.97752 -235.97752 -8.0228445e-10 -2.5988221e-09 -1.5082015e-09 1.7001703e-09 -235.97752 0 Loop time of 17.5826 on 1 procs for 848 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 = -235.976957063 -235.977520036 -235.977520036 Force two-norm initial, final = 0.519749 8.0295e-12 Force max component initial, final = 0.337411 5.65818e-12 Final line search alpha, max atom move = 1 5.65818e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.531 | 15.531 | 15.531 | 0.0 | 88.33 Neigh | 0.59267 | 0.59267 | 0.59267 | 0.0 | 3.37 Comm | 0.52631 | 0.52631 | 0.52631 | 0.0 | 2.99 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0026052 | 0.0026052 | 0.0026052 | 0.0 | 0.01 Other | | 0.9296 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6910 ave 6910 max 6910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 2038381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038381 -235.98071 -235.98071 -3.7428284 -166.05172 167.11103 -12.287791 -235.98071 0 2038400 -235.98085 -235.98085 -1.7350265 -10.17915 -1.3401561 6.3142261 -235.98085 0 2038500 -235.98085 -235.98085 -0.13527384 0.48820725 0.57424269 -1.4682715 -235.98085 0 2038600 -235.98085 -235.98085 -1.1281574 -1.2553218 -1.5203572 -0.60879311 -235.98085 0 2038700 -235.98085 -235.98085 -0.46474353 -0.45661335 -0.85072244 -0.086894803 -235.98085 0 2038800 -235.98085 -235.98085 0.12604331 0.10162689 0.071739399 0.20476363 -235.98085 0 2038900 -235.98085 -235.98085 -0.0097649446 -0.070921124 -0.021024354 0.062650644 -235.98085 0 2039000 -235.98085 -235.98085 0.047793453 0.039976236 0.051827605 0.051576518 -235.98085 0 2039100 -235.98085 -235.98085 0.046604787 0.057195249 0.057320783 0.02529833 -235.98085 0 2039200 -235.98085 -235.98085 1.0560022e-05 -5.8982458e-06 3.5441543e-05 2.1367693e-06 -235.98085 0 2039300 -235.98085 -235.98085 -4.1032168e-07 -1.9290037e-07 -5.6041406e-07 -4.7765063e-07 -235.98085 0 2039400 -235.98085 -235.98085 1.7830454e-10 2.1135873e-09 -4.0996438e-09 2.5209701e-09 -235.98085 0 2039500 -235.98085 -235.98085 -9.8319271e-10 -5.7689962e-10 -6.4794279e-11 -2.3078842e-09 -235.98085 0 2039520 -235.98085 -235.98085 -1.0314843e-09 -1.4332734e-10 -1.5803066e-09 -1.3708191e-09 -235.98085 0 Loop time of 23.0855 on 1 procs for 1139 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 = -235.980714423 -235.980851829 -235.980851829 Force two-norm initial, final = 0.513795 5.14879e-12 Force max component initial, final = 0.36376 3.43888e-12 Final line search alpha, max atom move = 1 3.43888e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.914 | 20.914 | 20.914 | 0.0 | 90.59 Neigh | 0.44682 | 0.44682 | 0.44682 | 0.0 | 1.94 Comm | 0.50908 | 0.50908 | 0.50908 | 0.0 | 2.21 Output | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.00 Modify | 0.0035479 | 0.0035479 | 0.0035479 | 0.0 | 0.02 Other | | 1.212 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039520 -235.95923 -235.95923 21.456633 -190.20021 170.4617 84.108419 -235.95923 0 2039600 -235.95957 -235.95957 0.067859474 0.76462646 -0.61624234 0.055194308 -235.95957 0 2039700 -235.95957 -235.95957 0.18099913 0.13905023 0.22162082 0.18232635 -235.95957 0 2039800 -235.95957 -235.95957 0.022478438 0.030520671 0.15631305 -0.1193984 -235.95957 0 2039900 -235.95957 -235.95957 0.050338925 -0.016019618 0.30058385 -0.13354746 -235.95957 0 2040000 -235.95957 -235.95957 0.039751394 0.058054005 0.035752095 0.025448083 -235.95957 0 2040100 -235.95957 -235.95957 0.003305057 0.0098996881 0.0069099609 -0.006894478 -235.95957 0 2040200 -235.95957 -235.95957 -0.00050821961 -0.00018011008 0.00073835149 -0.0020829003 -235.95957 0 2040286 -235.95957 -235.95957 -1.3443238e-07 -2.7178968e-07 -2.9266173e-07 1.6115427e-07 -235.95957 0 Loop time of 15.6515 on 1 procs for 766 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.95922573 -235.959572711 -235.959572711 Force two-norm initial, final = 0.587195 1.62887e-08 Force max component initial, final = 0.414016 3.55835e-09 Final line search alpha, max atom move = 0.5 1.77917e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.084 | 14.084 | 14.084 | 0.0 | 89.99 Neigh | 0.42905 | 0.42905 | 0.42905 | 0.0 | 2.74 Comm | 0.21729 | 0.21729 | 0.21729 | 0.0 | 1.39 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.01875 | 0.01875 | 0.01875 | 0.0 | 0.12 Other | | 0.9018 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040286 -235.99191 -235.99191 -31.908803 -0.59246673 28.383259 -123.5172 -235.99191 0 2040300 -235.99228 -235.99228 7.5325435 21.383687 11.403798 -10.189855 -235.99228 0 2040400 -235.99237 -235.99237 0.53012733 0.35165145 0.95781485 0.2809157 -235.99237 0 2040500 -235.99237 -235.99237 0.01619889 0.027926049 -0.2964798 0.31715042 -235.99237 0 2040600 -235.99237 -235.99237 -0.39150068 -0.32099054 -0.66602993 -0.18748157 -235.99237 0 2040700 -235.99237 -235.99237 0.033301891 0.037237089 0.020551672 0.042116913 -235.99237 0 2040756 -235.99237 -235.99237 -0.0066018221 -0.01222027 -0.015274888 0.0076896922 -235.99237 0 Loop time of 9.80169 on 1 procs for 470 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 = -235.991905143 -235.992367419 -235.992367419 Force two-norm initial, final = 0.283858 4.84123e-05 Force max component initial, final = 0.268882 3.32467e-05 Final line search alpha, max atom move = 1 3.32467e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5717 | 8.5717 | 8.5717 | 0.0 | 87.45 Neigh | 0.43192 | 0.43192 | 0.43192 | 0.0 | 4.41 Comm | 0.26081 | 0.26081 | 0.26081 | 0.0 | 2.66 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.01 Other | | 0.5355 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040756 -235.95813 -235.95813 34.132315 -203.93996 175.09393 131.24298 -235.95813 0 2040800 -235.95874 -235.95874 0.015335351 3.3994776 -0.13094687 -3.2225247 -235.95874 0 2040900 -235.95876 -235.95876 -0.14330954 -0.21532558 -0.24963334 0.035030287 -235.95876 0 2041000 -235.95876 -235.95876 -0.2178436 -0.3005115 -0.14179308 -0.21122622 -235.95876 0 2041100 -235.95876 -235.95876 0.015032659 0.16260641 -0.025993972 -0.091514463 -235.95876 0 2041200 -235.95876 -235.95876 -0.032969422 -0.032930862 -0.010451723 -0.05552568 -235.95876 0 2041300 -235.95876 -235.95876 0.0060219837 0.0011889432 0.012013226 0.004863782 -235.95876 0 2041400 -235.95876 -235.95876 -8.2286383e-05 -0.00034515431 0.00020011712 -0.00010182195 -235.95876 0 2041500 -235.95876 -235.95876 3.4258793e-06 -0.00010869323 9.7559193e-05 2.1411675e-05 -235.95876 0 2041590 -235.95876 -235.95876 4.8454602e-10 -2.033654e-09 4.0832661e-09 -5.9597406e-10 -235.95876 0 Loop time of 16.9677 on 1 procs for 834 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 = -235.958128866 -235.958759884 -235.958759884 Force two-norm initial, final = 0.654967 9.31269e-11 Force max component initial, final = 0.443917 2.0641e-11 Final line search alpha, max atom move = 1 2.0641e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.437 | 15.437 | 15.437 | 0.0 | 90.98 Neigh | 0.30657 | 0.30657 | 0.30657 | 0.0 | 1.81 Comm | 0.25038 | 0.25038 | 0.25038 | 0.0 | 1.48 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0027053 | 0.0027053 | 0.0027053 | 0.0 | 0.02 Other | | 0.9704 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2041590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041590 -235.91369 -235.91369 45.09919 -198.51413 160.88762 172.92408 -235.91369 0 2041600 -235.91442 -235.91442 -18.43266 -42.54568 78.534317 -91.286617 -235.91442 0 2041700 -235.91464 -235.91464 0.38972408 1.0534188 -0.25217166 0.36792509 -235.91464 0 2041800 -235.91464 -235.91464 -0.42037028 -0.9431742 0.14495622 -0.46289284 -235.91464 0 2041900 -235.91464 -235.91464 -0.62479255 0.69824117 -0.93908436 -1.6335344 -235.91464 0 2042000 -235.91465 -235.91465 0.074235013 0.089007128 0.10334832 0.030349586 -235.91465 0 2042100 -235.91465 -235.91465 0.00022142975 -0.00095326048 0.0022546767 -0.00063712699 -235.91465 0 2042200 -235.91465 -235.91465 9.2061009e-05 0.0012605522 0.0004494207 -0.0014337899 -235.91465 0 2042300 -235.91465 -235.91465 2.0509252e-08 1.8682562e-05 -2.4819773e-05 6.1987389e-06 -235.91465 0 2042400 -235.91465 -235.91465 7.1695462e-08 4.1622784e-08 3.0865866e-09 1.7037701e-07 -235.91465 0 2042497 -235.91465 -235.91465 -1.6126529e-08 -1.4226315e-08 -2.206233e-08 -1.2090942e-08 -235.91465 0 Loop time of 18.6558 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 = -235.913691088 -235.914645071 -235.914645071 Force two-norm initial, final = 0.678022 7.02352e-11 Force max component initial, final = 0.432141 4.80203e-11 Final line search alpha, max atom move = 1 4.80203e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.332 | 16.332 | 16.332 | 0.0 | 87.54 Neigh | 0.68601 | 0.68601 | 0.68601 | 0.0 | 3.68 Comm | 0.527 | 0.527 | 0.527 | 0.0 | 2.82 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.019126 | 0.019126 | 0.019126 | 0.0 | 0.10 Other | | 1.091 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 88 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 : 2042497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042497 -235.86643 -235.86643 48.561743 -180.33136 140.22505 185.79154 -235.86643 0 2042500 -235.8666 -235.8666 -5.3038993 -24.30476 -57.152716 65.545778 -235.8666 0 2042600 -235.86746 -235.86746 -0.60400844 -1.2154659 -1.0963221 0.49976268 -235.86746 0 2042700 -235.86747 -235.86747 0.13493935 -0.14981322 0.59688776 -0.04225651 -235.86747 0 2042800 -235.86747 -235.86747 0.051769367 0.071034335 0.1330228 -0.04874903 -235.86747 0 2042900 -235.86747 -235.86747 0.015077567 -0.0041448587 -0.00029433616 0.049671895 -235.86747 0 2043000 -235.86747 -235.86747 0.079830514 0.062273727 0.16100928 0.016208534 -235.86747 0 2043100 -235.86747 -235.86747 0.0088665147 0.022593938 0.008629974 -0.0046243681 -235.86747 0 2043200 -235.86747 -235.86747 0.005940124 -0.014718378 -0.023137545 0.055676295 -235.86747 0 2043300 -235.86747 -235.86747 0.00010622591 0.00019830509 0.00013744138 -1.7068749e-05 -235.86747 0 2043400 -235.86747 -235.86747 1.9418433e-07 -4.340118e-06 1.0033988e-05 -5.1113165e-06 -235.86747 0 2043488 -235.86747 -235.86747 4.6198643e-10 -7.8324934e-10 4.7008023e-10 1.6991284e-09 -235.86747 0 Loop time of 20.0329 on 1 procs for 991 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 = -235.866427997 -235.86746695 -235.86746695 Force two-norm initial, final = 0.648668 6.54784e-12 Force max component initial, final = 0.40449 3.69887e-12 Final line search alpha, max atom move = 1 3.69887e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.076 | 18.076 | 18.076 | 0.0 | 90.23 Neigh | 0.40659 | 0.40659 | 0.40659 | 0.0 | 2.03 Comm | 0.31384 | 0.31384 | 0.31384 | 0.0 | 1.57 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.019104 | 0.019104 | 0.019104 | 0.0 | 0.10 Other | | 1.216 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043488 -235.82256 -235.82256 45.651814 -151.65967 114.81771 173.79741 -235.82256 0 2043500 -235.82326 -235.82326 -3.157919 -14.155608 -0.55078972 5.2326407 -235.82326 0 2043600 -235.82343 -235.82343 1.3236405 3.9134804 2.40531 -2.3478688 -235.82343 0 2043700 -235.82344 -235.82344 -0.19982133 0.6476102 -0.090290149 -1.156784 -235.82344 0 2043800 -235.82344 -235.82344 0.087329661 0.13972984 1.2404675 -1.1182084 -235.82344 0 2043900 -235.82344 -235.82344 0.037877203 0.057876802 0.023549216 0.032205592 -235.82344 0 2044000 -235.82344 -235.82344 0.095620317 0.026629263 0.12361973 0.13661196 -235.82344 0 2044100 -235.82344 -235.82344 0.0085612853 0.0090129124 0.00080525812 0.015865685 -235.82344 0 2044200 -235.82344 -235.82344 -8.603489e-07 0.0019479979 -0.0014785995 -0.0004719795 -235.82344 0 2044290 -235.82344 -235.82344 0.0001417698 0.00021349965 -5.1064126e-06 0.00021691616 -235.82344 0 Loop time of 16.8971 on 1 procs for 802 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 = -235.822557259 -235.82344234 -235.82344234 Force two-norm initial, final = 0.568597 6.67827e-07 Force max component initial, final = 0.378421 4.7227e-07 Final line search alpha, max atom move = 1 4.7227e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.556 | 14.556 | 14.556 | 0.0 | 86.15 Neigh | 0.99719 | 0.99719 | 0.99719 | 0.0 | 5.90 Comm | 0.40296 | 0.40296 | 0.40296 | 0.0 | 2.38 Output | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.10 Modify | 0.018655 | 0.018655 | 0.018655 | 0.0 | 0.11 Other | | 0.9054 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 2044290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044290 -235.78668 -235.78668 37.061629 -117.8452 86.636811 142.39328 -235.78668 0 2044300 -235.78715 -235.78715 -12.657882 -1.9215748 -17.788675 -18.263397 -235.78715 0 2044400 -235.78727 -235.78727 -0.64368353 -0.73806967 -1.4209134 0.22793246 -235.78727 0 2044500 -235.78727 -235.78727 0.32605506 0.17039391 0.50367647 0.3040948 -235.78727 0 2044600 -235.78727 -235.78727 -0.18483154 0.14464791 -0.17514272 -0.5239998 -235.78727 0 2044700 -235.78727 -235.78727 0.06182469 0.031751753 0.078654632 0.075067685 -235.78727 0 2044800 -235.78727 -235.78727 0.0012856142 0.0020944502 0.00037477504 0.0013876174 -235.78727 0 2044900 -235.78727 -235.78727 6.0606169e-06 4.301593e-05 -5.3220166e-05 2.8386087e-05 -235.78727 0 2045000 -235.78727 -235.78727 7.0304357e-07 -1.6141714e-05 1.8259899e-05 -9.0543179e-09 -235.78727 0 2045100 -235.78727 -235.78727 -3.9981188e-08 -7.4979367e-08 3.9394465e-10 -4.5358142e-08 -235.78727 0 2045163 -235.78727 -235.78727 -9.6848078e-10 -4.1596639e-09 1.436555e-09 -1.8233351e-10 -235.78727 0 Loop time of 17.7208 on 1 procs for 873 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 = -235.786682336 -235.787272592 -235.787272592 Force two-norm initial, final = 0.450968 1.07626e-11 Force max component initial, final = 0.310078 9.06055e-12 Final line search alpha, max atom move = 1 9.06055e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.939 | 15.939 | 15.939 | 0.0 | 89.95 Neigh | 0.33735 | 0.33735 | 0.33735 | 0.0 | 1.90 Comm | 0.38594 | 0.38594 | 0.38594 | 0.0 | 2.18 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0026541 | 0.0026541 | 0.0026541 | 0.0 | 0.01 Other | | 1.055 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 2045163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045163 -235.7619 -235.7619 25.534528 -78.624113 56.532129 98.695567 -235.7619 0 2045200 -235.76217 -235.76217 -1.1450126 0.25393197 -2.2010874 -1.4878823 -235.76217 0 2045300 -235.76219 -235.76219 0.16993106 0.084673972 0.13156078 0.29355843 -235.76219 0 2045400 -235.76219 -235.76219 -0.34793881 -0.32058982 -0.55811219 -0.16511441 -235.76219 0 2045500 -235.76219 -235.76219 0.10381389 0.088392376 0.017572164 0.20547712 -235.76219 0 2045600 -235.76219 -235.76219 0.002902639 -0.010587501 0.014361687 0.004933731 -235.76219 0 2045700 -235.76219 -235.76219 0.0002253521 -0.0018146602 0.0019551757 0.0005355408 -235.76219 0 2045800 -235.76219 -235.76219 3.2549551e-06 -1.4211797e-05 6.6814172e-05 -4.2837509e-05 -235.76219 0 2045853 -235.76219 -235.76219 -1.1431507e-05 -1.0302447e-05 -1.3071871e-05 -1.0920202e-05 -235.76219 0 Loop time of 14.0481 on 1 procs for 690 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.761900742 -235.762186038 -235.762186038 Force two-norm initial, final = 0.305735 4.88162e-08 Force max component initial, final = 0.214941 2.8468e-08 Final line search alpha, max atom move = 1 2.8468e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 90.66 Neigh | 0.24832 | 0.24832 | 0.24832 | 0.0 | 1.77 Comm | 0.25608 | 0.25608 | 0.25608 | 0.0 | 1.82 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.018367 | 0.018367 | 0.018367 | 0.0 | 0.13 Other | | 0.7884 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 2045853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045853 -235.7501 -235.7501 12.013418 -36.926579 26.286266 46.680567 -235.7501 0 2045900 -235.75017 -235.75017 -0.14890223 -0.20033165 -0.17450811 -0.071866933 -235.75017 0 2046000 -235.75017 -235.75017 0.10751052 0.18590523 -0.40543595 0.54206226 -235.75017 0 2046100 -235.75017 -235.75017 0.039241104 0.28632983 0.32419551 -0.49280203 -235.75017 0 2046200 -235.75017 -235.75017 0.03825846 0.024489849 0.039843631 0.050441899 -235.75017 0 2046300 -235.75017 -235.75017 0.0039988528 0.006654725 0.0060426151 -0.00070078165 -235.75017 0 2046400 -235.75017 -235.75017 0.00016639022 0.00014407391 0.00015552663 0.0001995701 -235.75017 0 2046500 -235.75017 -235.75017 2.1977208e-06 1.8528801e-06 1.2118252e-06 3.5284572e-06 -235.75017 0 2046600 -235.75017 -235.75017 -5.5287485e-09 -7.7905135e-09 -1.1623288e-08 2.8275563e-09 -235.75017 0 2046700 -235.75017 -235.75017 7.1856309e-10 -1.09427e-09 1.0386856e-11 3.2395725e-09 -235.75017 0 2046717 -235.75017 -235.75017 -1.7979408e-09 -4.4548941e-09 -3.2839731e-09 2.3450448e-09 -235.75017 0 Loop time of 17.3451 on 1 procs for 864 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 = -235.75009992 -235.750169934 -235.750169934 Force two-norm initial, final = 0.144132 1.366e-11 Force max component initial, final = 0.101668 9.70338e-12 Final line search alpha, max atom move = 1 9.70338e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.82 | 15.82 | 15.82 | 0.0 | 91.21 Neigh | 0.2116 | 0.2116 | 0.2116 | 0.0 | 1.22 Comm | 0.38303 | 0.38303 | 0.38303 | 0.0 | 2.21 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.11 Other | | 0.9109 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046717 -235.75209 -235.75209 -2.1174345 5.5849983 -4.0313024 -7.9059992 -235.75209 0 2046800 -235.75209 -235.75209 -0.055993852 0.097028068 0.10280376 -0.36781338 -235.75209 0 2046900 -235.75209 -235.75209 -0.70977544 -0.95855893 -1.1765449 0.005777459 -235.75209 0 2047000 -235.75209 -235.75209 0.29827751 0.25699342 0.26416263 0.37367649 -235.75209 0 2047100 -235.75209 -235.75209 0.00069389773 -0.0037901803 0.0012496412 0.0046222324 -235.75209 0 2047200 -235.75209 -235.75209 0.00056291388 0.00088570405 0.00053658809 0.0002664495 -235.75209 0 2047300 -235.75209 -235.75209 6.021215e-05 7.0379742e-05 5.0597704e-05 5.9659003e-05 -235.75209 0 2047400 -235.75209 -235.75209 1.1584776e-08 1.0782989e-08 1.1078114e-08 1.2893223e-08 -235.75209 0 2047500 -235.75209 -235.75209 -4.2660053e-09 -3.6012717e-10 -3.7495487e-09 -8.6883399e-09 -235.75209 0 2047571 -235.75209 -235.75209 -1.647382e-09 -1.2462338e-09 -2.15411e-09 -1.5418021e-09 -235.75209 0 Loop time of 17.0877 on 1 procs for 854 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 = -235.75208615 -235.752094288 -235.752094288 Force two-norm initial, final = 0.0245509 6.56344e-12 Force max component initial, final = 0.0172195 4.69171e-12 Final line search alpha, max atom move = 1 4.69171e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 92.17 Neigh | 0.07867 | 0.07867 | 0.07867 | 0.0 | 0.46 Comm | 0.35535 | 0.35535 | 0.35535 | 0.0 | 2.08 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0026724 | 0.0026724 | 0.0026724 | 0.0 | 0.02 Other | | 0.9009 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2047571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047571 -235.76771 -235.76771 -15.846868 47.393022 -33.587317 -61.34631 -235.76771 0 2047600 -235.76782 -235.76782 -4.0062283 -4.7040249 -13.531562 6.2169021 -235.76782 0 2047700 -235.76782 -235.76782 -0.59379517 2.1664793 1.0342523 -4.9821171 -235.76782 0 2047800 -235.76782 -235.76782 0.091409325 0.37456673 -0.14893604 0.048597288 -235.76782 0 2047900 -235.76782 -235.76782 0.10322425 0.15120978 0.034837049 0.12362591 -235.76782 0 2048000 -235.76782 -235.76782 -0.0023291488 -0.052148568 0.037124878 0.0080362441 -235.76782 0 2048100 -235.76782 -235.76782 -5.7570696e-06 0.0013435999 -0.0041835953 0.0028227242 -235.76782 0 2048200 -235.76782 -235.76782 1.4029213e-05 -7.4631571e-05 0.00019075464 -7.403543e-05 -235.76782 0 2048300 -235.76782 -235.76782 -1.7861673e-05 -1.5914004e-05 -1.7431826e-05 -2.0239191e-05 -235.76782 0 2048400 -235.76782 -235.76782 8.1183059e-08 6.2743387e-08 1.1866895e-07 6.2136843e-08 -235.76782 0 2048500 -235.76782 -235.76782 5.9557402e-09 1.5968088e-08 5.6024847e-09 -3.7033521e-09 -235.76782 0 2048512 -235.76782 -235.76782 2.0589619e-10 2.5842533e-09 1.0025193e-09 -2.969084e-09 -235.76782 0 Loop time of 19.0655 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 = -235.767710035 -235.76782397 -235.76782397 Force two-norm initial, final = 0.18695 1.25963e-11 Force max component initial, final = 0.133613 6.46688e-12 Final line search alpha, max atom move = 1 6.46688e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.379 | 17.379 | 17.379 | 0.0 | 91.16 Neigh | 0.2633 | 0.2633 | 0.2633 | 0.0 | 1.38 Comm | 0.50719 | 0.50719 | 0.50719 | 0.0 | 2.66 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.0029199 | 0.0029199 | 0.0029199 | 0.0 | 0.02 Other | | 0.9123 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2048512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048512 -235.79584 -235.79584 -28.580184 86.973229 -62.784988 -109.92879 -235.79584 0 2048600 -235.79619 -235.79619 -0.92885231 -0.6181089 -3.0308377 0.86238972 -235.79619 0 2048700 -235.79619 -235.79619 0.180431 0.15084084 0.32681432 0.063637843 -235.79619 0 2048800 -235.79619 -235.79619 0.23196289 0.1488534 0.11065084 0.43638442 -235.79619 0 2048900 -235.79619 -235.79619 -0.077196151 -0.096764426 -0.10633877 -0.028485262 -235.79619 0 2049000 -235.79619 -235.79619 0.037912827 0.045534488 0.029084417 0.039119577 -235.79619 0 2049100 -235.79619 -235.79619 -0.032917274 -0.010461977 -0.017276497 -0.071013347 -235.79619 0 2049200 -235.79619 -235.79619 0.0086561714 -0.010458655 -0.0010918982 0.037519068 -235.79619 0 2049300 -235.79619 -235.79619 0.00030949796 -8.8144724e-05 -7.0870561e-05 0.0010875092 -235.79619 0 2049381 -235.79619 -235.79619 -4.2076779e-05 -2.5834324e-05 -3.2201173e-05 -6.819484e-05 -235.79619 0 Loop time of 17.7884 on 1 procs for 869 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 = -235.795835786 -235.796192566 -235.796192566 Force two-norm initial, final = 0.339524 1.73848e-07 Force max component initial, final = 0.239417 1.4853e-07 Final line search alpha, max atom move = 1 1.4853e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.042 | 16.042 | 16.042 | 0.0 | 90.18 Neigh | 0.35165 | 0.35165 | 0.35165 | 0.0 | 1.98 Comm | 0.36388 | 0.36388 | 0.36388 | 0.0 | 2.05 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.02 Other | | 1.028 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2049381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049381 -235.83423 -235.83423 -39.263668 122.75445 -91.210023 -149.33543 -235.83423 0 2049400 -235.83479 -235.83479 -2.3125911 -4.1110314 -8.6621217 5.8353798 -235.83479 0 2049500 -235.83489 -235.83489 0.48874769 0.90068962 0.38993664 0.17561681 -235.83489 0 2049600 -235.83489 -235.83489 -0.011696769 0.34018136 0.082936967 -0.45820864 -235.83489 0 2049700 -235.83489 -235.83489 -0.44342101 -0.26404683 -0.82037698 -0.24583921 -235.83489 0 2049800 -235.83489 -235.83489 0.14494454 0.036241103 0.044545482 0.35404703 -235.83489 0 2049900 -235.83489 -235.83489 0.053366095 -0.0457723 -0.12211477 0.32798536 -235.83489 0 2050000 -235.83489 -235.83489 0.011184166 -0.0030041981 0.0096888104 0.026867885 -235.83489 0 2050100 -235.83489 -235.83489 0.0019668104 -0.019783699 0.025022186 0.00066194415 -235.83489 0 2050200 -235.83489 -235.83489 -3.7325537e-07 -0.00030028177 7.1132968e-05 0.00022802903 -235.83489 0 2050300 -235.83489 -235.83489 1.4745554e-10 8.1236955e-09 -9.6825522e-09 2.0012234e-09 -235.83489 0 2050400 -235.83489 -235.83489 -1.5660106e-10 -5.9204359e-10 2.3726098e-10 -1.1502058e-10 -235.83489 0 2050500 -235.83489 -235.83489 -1.1643461e-08 -4.2152268e-08 1.9186416e-08 -1.196453e-08 -235.83489 0 2050530 -235.83489 -235.83489 -2.3678776e-09 -3.6090592e-09 -5.1087836e-09 1.6142101e-09 -235.83489 0 Loop time of 23.4185 on 1 procs for 1149 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 = -235.834229578 -235.834893026 -235.834893026 Force two-norm initial, final = 0.47209 1.44274e-11 Force max component initial, final = 0.325217 1.1126e-11 Final line search alpha, max atom move = 1 1.1126e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.133 | 21.133 | 21.133 | 0.0 | 90.24 Neigh | 0.29153 | 0.29153 | 0.29153 | 0.0 | 1.24 Comm | 0.6302 | 0.6302 | 0.6302 | 0.0 | 2.69 Output | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.00 Modify | 0.0037277 | 0.0037277 | 0.0037277 | 0.0 | 0.02 Other | | 1.359 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2050530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050530 -235.87941 -235.87941 -45.175043 154.33182 -116.87027 -172.98667 -235.87941 0 2050600 -235.8803 -235.8803 5.6881238 1.4648657 13.427512 2.1719941 -235.8803 0 2050700 -235.88033 -235.88033 0.24783751 0.33800605 0.26883646 0.13667003 -235.88033 0 2050800 -235.88033 -235.88033 0.13729725 0.19598635 0.13482706 0.08107834 -235.88033 0 2050900 -235.88033 -235.88033 0.0091890903 -0.23813023 0.3155199 -0.0498224 -235.88033 0 2051000 -235.88033 -235.88033 0.007324599 0.0093485091 -0.0039720769 0.016597365 -235.88033 0 2051100 -235.88033 -235.88033 0.0021943157 0.013628319 -0.0039203217 -0.0031250497 -235.88033 0 2051118 -235.88033 -235.88033 1.9257679e-05 0.0016380312 -0.00026569718 -0.001314561 -235.88033 0 Loop time of 12.4483 on 1 procs for 588 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 = -235.879414851 -235.880333281 -235.880333281 Force two-norm initial, final = 0.572727 1.63628e-05 Force max component initial, final = 0.376686 3.5656e-06 Final line search alpha, max atom move = 1 3.5656e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 86.93 Neigh | 0.57839 | 0.57839 | 0.57839 | 0.0 | 4.65 Comm | 0.29789 | 0.29789 | 0.29789 | 0.0 | 2.39 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.01 Other | | 0.7484 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051118 -235.92641 -235.92641 -46.980827 178.93506 -140.71728 -179.16025 -235.92641 0 2051200 -235.9274 -235.9274 0.75595969 -7.7195134 6.5814665 3.4059261 -235.9274 0 2051300 -235.92743 -235.92743 0.0083191224 -0.26118996 -0.14947284 0.43562017 -235.92743 0 2051400 -235.92743 -235.92743 0.069322016 0.13224043 0.16242625 -0.086700635 -235.92743 0 2051500 -235.92743 -235.92743 0.10017175 0.042589033 0.11551935 0.14240687 -235.92743 0 2051600 -235.92743 -235.92743 0.0013583301 0.0047371799 0.0088044301 -0.0094666197 -235.92743 0 2051700 -235.92743 -235.92743 -0.0013558965 -0.0016327329 -0.00066745693 -0.0017674996 -235.92743 0 2051800 -235.92743 -235.92743 -0.0001414623 -0.00094954769 -0.00016309183 0.00068825261 -235.92743 0 2051900 -235.92743 -235.92743 5.3307651e-08 3.6327015e-07 4.6060843e-08 -2.4940804e-07 -235.92743 0 2051949 -235.92743 -235.92743 1.9954965e-07 1.7918562e-07 1.8394958e-07 2.3551374e-07 -235.92743 0 Loop time of 17.3284 on 1 procs for 831 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.926410579 -235.927426964 -235.927426964 Force two-norm initial, final = 0.637834 7.76035e-10 Force max component initial, final = 0.390085 5.12829e-10 Final line search alpha, max atom move = 1 5.12829e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 88.83 Neigh | 0.66423 | 0.66423 | 0.66423 | 0.0 | 3.83 Comm | 0.3307 | 0.3307 | 0.3307 | 0.0 | 1.91 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.002445 | 0.002445 | 0.002445 | 0.0 | 0.01 Other | | 0.9379 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051949 -235.96874 -235.96874 -40.625503 195.18748 -159.54502 -157.51897 -235.96874 0 2052000 -235.96957 -235.96957 3.4899925 0.040896398 5.7531173 4.6759639 -235.96957 0 2052100 -235.9696 -235.9696 -0.12890602 -1.4039678 -0.056034353 1.0732841 -235.9696 0 2052200 -235.9696 -235.9696 0.025956059 -0.63330564 0.65056697 0.06060685 -235.9696 0 2052300 -235.9696 -235.9696 -0.072108285 -0.30782021 -0.038283249 0.12977861 -235.9696 0 2052400 -235.9696 -235.9696 0.19822455 0.17818318 0.13696472 0.27952576 -235.9696 0 2052500 -235.9696 -235.9696 0.047010173 -0.018687703 0.0057309686 0.15398725 -235.9696 0 2052600 -235.9696 -235.9696 0.031745491 0.020974361 -0.02036316 0.094625271 -235.9696 0 2052700 -235.9696 -235.9696 0.0028574336 0.0028943867 0.0025037349 0.0031741791 -235.9696 0 2052800 -235.9696 -235.9696 -4.1439655e-06 -0.00031449956 7.9862874e-05 0.00022220479 -235.9696 0 2052900 -235.9696 -235.9696 -1.0306885e-05 -7.9254949e-06 -3.3674352e-06 -1.9627725e-05 -235.9696 0 2053000 -235.9696 -235.9696 -1.6319229e-07 1.506122e-07 -3.7020234e-07 -2.6998672e-07 -235.9696 0 2053100 -235.9696 -235.9696 3.5303016e-09 3.1725981e-08 3.0120609e-09 -2.4147138e-08 -235.9696 0 2053153 -235.9696 -235.9696 1.0336263e-09 2.606634e-09 1.6299508e-09 -1.135706e-09 -235.9696 0 Loop time of 24.5306 on 1 procs for 1204 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 = -235.96874342 -235.969602612 -235.969602612 Force two-norm initial, final = 0.65273 7.92506e-12 Force max component initial, final = 0.424931 5.67222e-12 Final line search alpha, max atom move = 1 5.67222e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.152 | 22.152 | 22.152 | 0.0 | 90.30 Neigh | 0.49028 | 0.49028 | 0.49028 | 0.0 | 2.00 Comm | 0.67952 | 0.67952 | 0.67952 | 0.0 | 2.77 Output | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.00 Modify | 0.0035872 | 0.0035872 | 0.0035872 | 0.0 | 0.01 Other | | 1.205 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 2053153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053153 -235.99864 -235.99864 -28.768669 198.34421 -173.16385 -111.48637 -235.99864 0 2053200 -235.99914 -235.99914 -2.6132836 -2.7061559 -0.33030198 -4.8033929 -235.99914 0 2053300 -235.99915 -235.99915 2.1451977 1.9327518 3.9051771 0.59766418 -235.99915 0 2053400 -235.99915 -235.99915 -0.48985993 -1.6063484 0.59856182 -0.46179316 -235.99915 0 2053500 -235.99916 -235.99916 -0.010393168 -0.4553965 0.10306556 0.32115144 -235.99916 0 2053600 -235.99916 -235.99916 0.17523206 0.28940672 0.1022046 0.13408488 -235.99916 0 2053681 -235.99916 -235.99916 -0.028236258 -0.011234907 -0.029818059 -0.043655808 -235.99916 0 Loop time of 11.0403 on 1 procs for 528 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 = -235.998643654 -235.999155687 -235.999155687 Force two-norm initial, final = 0.625365 0.000123367 Force max component initial, final = 0.43176 9.50369e-05 Final line search alpha, max atom move = 1 9.50369e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8672 | 9.8672 | 9.8672 | 0.0 | 89.37 Neigh | 0.40695 | 0.40695 | 0.40695 | 0.0 | 3.69 Comm | 0.252 | 0.252 | 0.252 | 0.0 | 2.28 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.017956 | 0.017956 | 0.017956 | 0.0 | 0.16 Other | | 0.496 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053681 -236.008 -236.008 -8.627349 187.7706 -179.18204 -34.470603 -236.008 0 2053700 -236.00818 -236.00818 -2.0021242 -3.2207288 -2.0706017 -0.71504206 -236.00818 0 2053800 -236.00819 -236.00819 -0.085421074 -0.068317978 -0.47866433 0.29071909 -236.00819 0 2053900 -236.00819 -236.00819 0.69945321 0.83324428 0.44323938 0.82187598 -236.00819 0 2054000 -236.00819 -236.00819 0.61328637 0.24426242 0.54301434 1.0525823 -236.00819 0 2054100 -236.00819 -236.00819 0.18038771 0.93036435 0.069846341 -0.45904754 -236.00819 0 2054200 -236.00819 -236.00819 0.03515583 0.0054846029 0.070493933 0.029488954 -236.00819 0 2054300 -236.00819 -236.00819 -0.012525609 -0.012701571 -0.018580593 -0.0062946625 -236.00819 0 2054400 -236.00819 -236.00819 0.00019430329 -0.00024964758 0.00058274381 0.00024981365 -236.00819 0 2054500 -236.00819 -236.00819 1.0394971e-07 -1.8230762e-07 1.2723364e-06 -7.7817969e-07 -236.00819 0 2054516 -236.00819 -236.00819 1.2885238e-05 5.7093785e-06 1.1834302e-05 2.1112033e-05 -236.00819 0 Loop time of 16.8479 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 = -236.007996213 -236.008189241 -236.008189241 Force two-norm initial, final = 0.570379 5.61354e-08 Force max component initial, final = 0.408715 4.59544e-08 Final line search alpha, max atom move = 1 4.59544e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.489 | 15.489 | 15.489 | 0.0 | 91.93 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 0.28 Comm | 0.22906 | 0.22906 | 0.22906 | 0.0 | 1.36 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 0.01 Other | | 1.08 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054516 -235.98983 -235.98983 18.700564 162.62753 -176.91152 70.385691 -235.98983 0 2054600 -235.9901 -235.9901 0.38374631 2.0252603 -1.8752586 1.0012373 -235.9901 0 2054700 -235.9901 -235.9901 -1.703176 -3.341308 -1.7729214 0.0047014421 -235.9901 0 2054800 -235.99011 -235.99011 0.031115645 -0.021240399 0.16612555 -0.051538218 -235.99011 0 2054900 -235.99011 -235.99011 -0.0090221166 -0.064939986 0.090169764 -0.052296128 -235.99011 0 2055000 -235.99011 -235.99011 -0.0013964404 -0.0065119964 -0.0032939885 0.0056166637 -235.99011 0 2055100 -235.99011 -235.99011 -0.00047830417 -0.00015152606 -0.00080135234 -0.00048203411 -235.99011 0 2055200 -235.99011 -235.99011 -1.1053494e-06 -2.3743731e-06 2.4445971e-07 -1.1861347e-06 -235.99011 0 2055300 -235.99011 -235.99011 -1.1451229e-09 5.0951038e-10 -1.9964766e-09 -1.9484024e-09 -235.99011 0 2055326 -235.99011 -235.99011 5.4093505e-09 2.3924379e-09 6.381463e-09 7.4541505e-09 -235.99011 0 Loop time of 16.5079 on 1 procs for 810 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 = -235.989827083 -235.990105582 -235.990105582 Force two-norm initial, final = 0.546585 2.32976e-11 Force max component initial, final = 0.385065 1.62241e-11 Final line search alpha, max atom move = 1 1.62241e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 90.42 Neigh | 0.26957 | 0.26957 | 0.26957 | 0.0 | 1.63 Comm | 0.431 | 0.431 | 0.431 | 0.0 | 2.61 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.03486 | 0.03486 | 0.03486 | 0.0 | 0.21 Other | | 0.8455 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2055326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055326 -235.9402 -235.9402 49.15655 122.93641 -166.0626 190.59584 -235.9402 0 2055400 -235.94131 -235.94131 6.8691843 12.885165 -4.8248659 12.547254 -235.94131 0 2055500 -235.94134 -235.94134 -0.14920768 -0.33744398 0.57862314 -0.6888022 -235.94134 0 2055600 -235.94134 -235.94134 -0.35512038 0.0019900397 -1.4933357 0.42598452 -235.94134 0 2055700 -235.94134 -235.94134 -0.49714841 -0.54512017 -0.46595338 -0.48037167 -235.94134 0 2055800 -235.94134 -235.94134 -0.015564756 -0.042123192 -0.073378465 0.068807391 -235.94134 0 2055900 -235.94134 -235.94134 -0.0071327189 -0.011209024 -0.0096270445 -0.00056208806 -235.94134 0 2056000 -235.94134 -235.94134 -0.025678089 -0.030051362 -0.026161339 -0.020821565 -235.94134 0 2056100 -235.94134 -235.94134 0.0021771795 0.0022575957 0.0027235754 0.0015503674 -235.94134 0 Loop time of 16.4035 on 1 procs for 774 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 = -235.940202963 -235.941344492 -235.941344492 Force two-norm initial, final = 0.620728 1.63367e-05 Force max component initial, final = 0.414868 5.93072e-06 Final line search alpha, max atom move = 1 5.93072e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.536 | 14.536 | 14.536 | 0.0 | 88.61 Neigh | 0.71669 | 0.71669 | 0.71669 | 0.0 | 4.37 Comm | 0.32529 | 0.32529 | 0.32529 | 0.0 | 1.98 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0024936 | 0.0024936 | 0.0024936 | 0.0 | 0.02 Other | | 0.8231 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2056100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056100 -235.8597 -235.8597 80.686963 74.553663 -148.48649 315.99371 -235.8597 0 2056200 -235.86249 -235.86249 2.9293664 6.5315915 2.3414391 -0.084931304 -235.86249 0 2056300 -235.86253 -235.86253 1.1786596 1.1752777 0.7422836 1.6184174 -235.86253 0 2056400 -235.86253 -235.86253 -0.12736048 -0.13959205 -0.29200147 0.049512088 -235.86253 0 2056500 -235.86253 -235.86253 -0.016362671 -0.11972763 -0.06510774 0.13574735 -235.86253 0 2056600 -235.86253 -235.86253 -0.010364957 -0.030696766 -0.017546986 0.017148882 -235.86253 0 2056666 -235.86253 -235.86253 0.012133364 0.019495336 0.017853753 -0.00094899812 -235.86253 0 Loop time of 12.2031 on 1 procs for 566 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 = -235.859703961 -235.862527273 -235.862527273 Force two-norm initial, final = 0.795613 7.52915e-05 Force max component initial, final = 0.6879 4.24458e-05 Final line search alpha, max atom move = 1 4.24458e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 87.23 Neigh | 0.65631 | 0.65631 | 0.65631 | 0.0 | 5.38 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 1.42 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.02 Other | | 0.726 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056666 -235.75339 -235.75339 108.98849 21.783146 -125.12532 430.30766 -235.75339 0 2056700 -235.75797 -235.75797 33.599452 64.2025 -25.59552 62.191376 -235.75797 0 2056800 -235.75832 -235.75832 0.69184753 -0.36190537 -0.79000239 3.2274503 -235.75832 0 2056900 -235.75833 -235.75833 0.11660796 -0.7083945 0.085636964 0.97258142 -235.75833 0 2057000 -235.75833 -235.75833 -0.65401564 -0.46193872 -2.2691816 0.7690734 -235.75833 0 2057100 -235.75833 -235.75833 -0.04676918 -0.026197269 -0.087985266 -0.026125004 -235.75833 0 2057200 -235.75833 -235.75833 -0.021128247 -0.00062844806 -0.03908544 -0.023670853 -235.75833 0 2057300 -235.75833 -235.75833 0.0067859356 0.0066437543 0.0041055991 0.0096084534 -235.75833 0 2057400 -235.75833 -235.75833 0.00010906205 -0.0010713254 -0.0023487391 0.0037472506 -235.75833 0 2057428 -235.75833 -235.75833 2.9986372e-05 0.0001484895 -5.228786e-05 -6.2425247e-06 -235.75833 0 Loop time of 16.2643 on 1 procs for 762 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 = -235.753388367 -235.758330565 -235.758330565 Force two-norm initial, final = 1.00325 1.52241e-06 Force max component initial, final = 0.936937 3.23418e-07 Final line search alpha, max atom move = 1 3.23418e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.235 | 14.235 | 14.235 | 0.0 | 87.53 Neigh | 0.77803 | 0.77803 | 0.77803 | 0.0 | 4.78 Comm | 0.42006 | 0.42006 | 0.42006 | 0.0 | 2.58 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.02 Other | | 0.8279 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 2057428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057428 -235.62929 -235.62929 129.39715 -27.574217 -101.67908 517.44476 -235.62929 0 2057500 -235.63604 -235.63604 35.117973 30.132082 39.472573 35.749262 -235.63604 0 2057600 -235.63615 -235.63615 -0.13114038 -2.852582 1.047182 1.4119788 -235.63615 0 2057700 -235.63616 -235.63616 -0.002301016 -0.61867761 0.32707562 0.28469895 -235.63616 0 2057800 -235.63616 -235.63616 -0.011159993 -0.15894246 0.098744302 0.02671818 -235.63616 0 2057900 -235.63616 -235.63616 0.019224799 -0.013010147 0.074056305 -0.0033717615 -235.63616 0 2058000 -235.63616 -235.63616 0.016507671 0.034120868 -0.0064116571 0.021813803 -235.63616 0 2058100 -235.63616 -235.63616 0.0090976039 0.0038601957 0.010317448 0.013115168 -235.63616 0 2058129 -235.63616 -235.63616 -0.0018866249 -0.0023217346 -0.0029313938 -0.00040674616 -235.63616 0 Loop time of 14.9812 on 1 procs for 701 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 = -235.629288839 -235.636155551 -235.636155551 Force two-norm initial, final = 1.18179 1.78781e-05 Force max component initial, final = 1.12697 6.38699e-06 Final line search alpha, max atom move = 1 6.38699e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 85.93 Neigh | 0.83993 | 0.83993 | 0.83993 | 0.0 | 5.61 Comm | 0.40515 | 0.40515 | 0.40515 | 0.0 | 2.70 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.018257 | 0.018257 | 0.018257 | 0.0 | 0.12 Other | | 0.8434 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 111 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 : 2058129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058129 -235.49623 -235.49623 141.66276 -68.118133 -79.677912 572.78433 -235.49623 0 2058200 -235.50408 -235.50408 -11.201645 10.736111 -15.866167 -28.474879 -235.50408 0 2058300 -235.50433 -235.50433 0.56542303 0.48679214 -1.1842069 2.3936839 -235.50433 0 2058400 -235.50433 -235.50433 -0.018075656 -0.25589222 0.78753476 -0.58586951 -235.50433 0 2058500 -235.50433 -235.50433 0.058847815 0.053456434 0.093806675 0.029280338 -235.50433 0 2058600 -235.50433 -235.50433 0.001766502 -0.0043682811 0.010969364 -0.0013015769 -235.50433 0 2058700 -235.50433 -235.50433 0.0065834497 0.011353635 0.038199262 -0.029802548 -235.50433 0 2058800 -235.50433 -235.50433 0.0002356364 -0.00014986542 0.00065643546 0.00020033915 -235.50433 0 2058892 -235.50433 -235.50433 0.00014494408 0.00013395543 0.00012539333 0.00017548348 -235.50433 0 Loop time of 16.5761 on 1 procs for 763 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 = -235.496227986 -235.50433265 -235.50433265 Force two-norm initial, final = 1.30298 5.54237e-07 Force max component initial, final = 1.2479 3.82244e-07 Final line search alpha, max atom move = 1 3.82244e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.276 | 14.276 | 14.276 | 0.0 | 86.12 Neigh | 1.1932 | 1.1932 | 1.1932 | 0.0 | 7.20 Comm | 0.27668 | 0.27668 | 0.27668 | 0.0 | 1.67 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0027657 | 0.0027657 | 0.0027657 | 0.0 | 0.02 Other | | 0.8269 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058892 -235.36218 -235.36218 146.14664 -96.641198 -59.948183 595.0293 -235.36218 0 2058900 -235.36802 -235.36802 156.84739 54.957871 306.99515 108.58917 -235.36802 0 2059000 -235.37062 -235.37062 13.54306 7.252335 26.941575 6.4352703 -235.37062 0 2059100 -235.37065 -235.37065 0.48474941 0.71561428 0.42934284 0.30929111 -235.37065 0 2059200 -235.37065 -235.37065 0.22605851 0.13147613 0.40581921 0.14088018 -235.37065 0 2059300 -235.37065 -235.37065 0.015779771 0.16975623 -0.12800629 0.0055893644 -235.37065 0 2059400 -235.37065 -235.37065 0.038439552 0.054280214 -0.041569722 0.10260817 -235.37065 0 2059500 -235.37065 -235.37065 0.019016459 0.0018402553 0.021073448 0.034135673 -235.37065 0 2059600 -235.37065 -235.37065 0.00038861073 -0.0063657259 -0.0058550492 0.013386607 -235.37065 0 2059700 -235.37065 -235.37065 -3.0174566e-05 -6.7746016e-05 -2.0585005e-05 -2.1926759e-06 -235.37065 0 2059800 -235.37065 -235.37065 -7.7423979e-07 -5.7603031e-07 -1.0405664e-06 -7.061226e-07 -235.37065 0 2059859 -235.37065 -235.37065 -3.0297924e-09 6.1722296e-08 3.7792371e-08 -1.0860404e-07 -235.37065 0 Loop time of 20.4713 on 1 procs for 967 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 = -235.362177972 -235.370651753 -235.370651753 Force two-norm initial, final = 1.35501 3.11917e-10 Force max component initial, final = 1.29685 2.36659e-10 Final line search alpha, max atom move = 1 2.36659e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.278 | 18.278 | 18.278 | 0.0 | 89.29 Neigh | 0.78279 | 0.78279 | 0.78279 | 0.0 | 3.82 Comm | 0.36919 | 0.36919 | 0.36919 | 0.0 | 1.80 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.0031235 | 0.0031235 | 0.0031235 | 0.0 | 0.02 Other | | 1.038 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 2059859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059859 -235.2335 -235.2335 143.00511 -113.33955 -44.109945 586.46482 -235.2335 0 2059900 -235.24095 -235.24095 0.98281429 -5.0873025 5.6235596 2.4121858 -235.24095 0 2060000 -235.24148 -235.24148 -0.63683135 -1.1003915 -0.38744459 -0.42265791 -235.24148 0 2060100 -235.24151 -235.24151 0.41153582 0.69976557 0.35478179 0.18006009 -235.24151 0 2060200 -235.24151 -235.24151 -0.0042917323 -0.45773583 0.19132982 0.25353082 -235.24151 0 2060300 -235.24151 -235.24151 -0.021036184 -0.092516662 -0.16882306 0.19823117 -235.24151 0 2060400 -235.24151 -235.24151 0.05305629 0.032703891 0.034641051 0.091823929 -235.24151 0 2060500 -235.24151 -235.24151 0.0011935641 0.0017399921 0.03055751 -0.02871681 -235.24151 0 2060600 -235.24151 -235.24151 -0.00042912806 -0.0015310442 0.005224353 -0.0049806931 -235.24151 0 2060700 -235.24151 -235.24151 -2.4321446e-05 0.00029444364 -0.00044252327 7.5115291e-05 -235.24151 0 2060800 -235.24151 -235.24151 -1.45497e-07 -2.8836281e-06 2.3370788e-06 1.1005832e-07 -235.24151 0 2060850 -235.24151 -235.24151 -1.5430003e-07 -1.5872092e-07 -1.3273822e-07 -1.7144094e-07 -235.24151 0 Loop time of 20.929 on 1 procs for 991 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 = -235.233496516 -235.241506804 -235.241506804 Force two-norm initial, final = 1.33912 7.31037e-10 Force max component initial, final = 1.2787 3.73748e-10 Final line search alpha, max atom move = 1 3.73748e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 88.15 Neigh | 0.94373 | 0.94373 | 0.94373 | 0.0 | 4.51 Comm | 0.39521 | 0.39521 | 0.39521 | 0.0 | 1.89 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.0031064 | 0.0031064 | 0.0031064 | 0.0 | 0.01 Other | | 1.137 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 123 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 : 2060850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060850 -235.11472 -235.11472 134.08971 -119.48138 -31.899151 553.64966 -235.11472 0 2060900 -235.12146 -235.12146 -9.152634 7.900218 -9.895067 -25.463053 -235.12146 0 2061000 -235.12171 -235.12171 0.36734912 0.36486111 0.36663972 0.37054651 -235.12171 0 2061100 -235.12171 -235.12171 0.20770529 0.021765989 -0.014201279 0.61555117 -235.12171 0 2061200 -235.12171 -235.12171 0.16045213 0.25938346 -0.053562571 0.2755355 -235.12171 0 2061300 -235.12171 -235.12171 0.0081914785 0.16547151 -0.071280406 -0.06961667 -235.12171 0 2061400 -235.12171 -235.12171 0.21451209 0.22600349 0.18263569 0.2348971 -235.12171 0 2061500 -235.12171 -235.12171 -0.024884974 -0.091303757 0.03933586 -0.022687024 -235.12171 0 2061600 -235.12171 -235.12171 -0.012909992 -0.039662689 0.014898994 -0.013966281 -235.12171 0 2061700 -235.12171 -235.12171 -0.030112891 -0.029729448 -0.031605946 -0.02900328 -235.12171 0 2061800 -235.12171 -235.12171 -0.004457079 0.021000062 -0.0052878981 -0.029083401 -235.12171 0 2061900 -235.12171 -235.12171 -0.00014160285 -0.00072499181 -0.00017971244 0.0004798957 -235.12171 0 2062000 -235.12171 -235.12171 -1.2541577e-06 -2.5557958e-06 -4.2515852e-07 -7.8151869e-07 -235.12171 0 2062100 -235.12171 -235.12171 -1.2069215e-09 -1.8170129e-09 -4.2989371e-09 2.4951856e-09 -235.12171 0 2062154 -235.12171 -235.12171 -4.290477e-09 -5.3939529e-09 -2.6318212e-09 -4.8456569e-09 -235.12171 0 Loop time of 27.0496 on 1 procs for 1304 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 = -235.114722167 -235.121712434 -235.121712434 Force two-norm initial, final = 1.26787 1.98236e-11 Force max component initial, final = 1.20765 1.17724e-11 Final line search alpha, max atom move = 1 1.17724e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.123 | 24.123 | 24.123 | 0.0 | 89.18 Neigh | 0.75544 | 0.75544 | 0.75544 | 0.0 | 2.79 Comm | 0.75573 | 0.75573 | 0.75573 | 0.0 | 2.79 Output | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.00 Modify | 0.0041521 | 0.0041521 | 0.0041521 | 0.0 | 0.02 Other | | 1.411 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 2062154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062154 -235.00897 -235.00897 121.04929 -116.31517 -22.66008 502.12311 -235.00897 0 2062200 -235.01437 -235.01437 -17.134183 -8.3344249 -62.665155 19.597032 -235.01437 0 2062300 -235.01462 -235.01462 -3.9870849 -6.1834272 -5.2480948 -0.52973276 -235.01462 0 2062400 -235.01463 -235.01463 0.2033656 -0.25061554 0.59941151 0.26130082 -235.01463 0 2062500 -235.01463 -235.01463 0.0025844292 -0.0024317729 -0.046910335 0.057095396 -235.01463 0 2062600 -235.01463 -235.01463 -0.011943681 -0.013289152 -0.01614275 -0.0063991419 -235.01463 0 2062700 -235.01463 -235.01463 -0.00021557231 -0.00076686092 -0.01330333 0.013423474 -235.01463 0 2062800 -235.01463 -235.01463 0.0096770337 0.0077556217 0.0068447604 0.014430719 -235.01463 0 2062900 -235.01463 -235.01463 -0.00044410484 -0.0013248133 -0.00049439867 0.00048689751 -235.01463 0 2063000 -235.01463 -235.01463 -0.00067330518 7.5314207e-06 -0.00096139497 -0.001066052 -235.01463 0 2063100 -235.01463 -235.01463 0.0010008817 0.0010198617 0.00068399913 0.0012987843 -235.01463 0 2063102 -235.01463 -235.01463 -0.00013961942 -0.00028457091 -7.6629937e-05 -5.7657408e-05 -235.01463 0 Loop time of 20.0021 on 1 procs for 948 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 = -235.008965142 -235.014627968 -235.014627968 Force two-norm initial, final = 1.15269 9.25561e-07 Force max component initial, final = 1.09569 6.21294e-07 Final line search alpha, max atom move = 1 6.21294e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.298 | 17.298 | 17.298 | 0.0 | 86.48 Neigh | 1.0574 | 1.0574 | 1.0574 | 0.0 | 5.29 Comm | 0.46659 | 0.46659 | 0.46659 | 0.0 | 2.33 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.0028622 | 0.0028622 | 0.0028622 | 0.0 | 0.01 Other | | 1.177 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 136 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 : 2063102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063102 -234.9182 -234.9182 105.09946 -106.62399 -15.652309 437.57468 -234.9182 0 2063200 -234.92244 -234.92244 0.74606607 1.9867876 -0.71594454 0.96735513 -234.92244 0 2063300 -234.92245 -234.92245 0.24775381 -0.11422674 0.28252299 0.57496518 -234.92245 0 2063400 -234.92245 -234.92245 -0.033896712 -0.096114486 -0.16105121 0.15547556 -234.92245 0 2063500 -234.92245 -234.92245 0.10715251 0.15956933 0.011949097 0.1499391 -234.92245 0 2063600 -234.92245 -234.92245 0.18626779 0.45149727 0.0177166 0.089589494 -234.92245 0 2063700 -234.92245 -234.92245 -0.070836072 -0.072100198 -0.14079833 0.00039031272 -234.92245 0 2063800 -234.92245 -234.92245 0.018354446 0.12748996 0.047850447 -0.12027707 -234.92245 0 2063900 -234.92245 -234.92245 0.0083272505 -0.023280067 -0.0027736352 0.051035453 -234.92245 0 2064000 -234.92245 -234.92245 -0.00015278204 0.0015318512 0.00017639368 -0.002166591 -234.92245 0 2064100 -234.92245 -234.92245 -0.00038166007 -0.0001513301 -0.00067871307 -0.00031493704 -234.92245 0 2064200 -234.92245 -234.92245 7.5585674e-05 0.00049268152 -0.00037491972 0.00010899523 -234.92245 0 2064300 -234.92245 -234.92245 3.166394e-09 -3.8102187e-09 1.9790333e-09 1.1330367e-08 -234.92245 0 2064400 -234.92245 -234.92245 2.524303e-12 -9.2195872e-10 1.2783548e-09 -3.4882313e-10 -234.92245 0 2064441 -234.92245 -234.92245 2.2782123e-10 -2.3939138e-09 -3.5006756e-10 3.427445e-09 -234.92245 0 Loop time of 27.3813 on 1 procs for 1339 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 = -234.918198867 -234.922450303 -234.922450303 Force two-norm initial, final = 1.00658 9.72968e-12 Force max component initial, final = 0.955191 7.48135e-12 Final line search alpha, max atom move = 1 7.48135e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.64 | 24.64 | 24.64 | 0.0 | 89.99 Neigh | 0.59463 | 0.59463 | 0.59463 | 0.0 | 2.17 Comm | 0.56188 | 0.56188 | 0.56188 | 0.0 | 2.05 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.0037885 | 0.0037885 | 0.0037885 | 0.0 | 0.01 Other | | 1.58 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 2064441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064441 -234.84357 -234.84357 86.515325 -92.398362 -10.297226 362.24156 -234.84357 0 2064500 -234.84642 -234.84642 -3.2794654 0.15748561 -6.4659079 -3.5299739 -234.84642 0 2064600 -234.84648 -234.84648 5.2159532 3.656493 2.8076786 9.183688 -234.84648 0 2064700 -234.84648 -234.84648 -0.15375024 -1.4614734 0.49577905 0.50444366 -234.84648 0 2064800 -234.84649 -234.84649 -1.6781458 -1.6110587 -1.0773507 -2.346028 -234.84649 0 2064900 -234.84649 -234.84649 -0.19335977 -0.22934053 -0.13259073 -0.21814806 -234.84649 0 2065000 -234.84649 -234.84649 -0.19198099 -0.12712722 -0.33149766 -0.11731811 -234.84649 0 2065100 -234.84649 -234.84649 -0.062929797 -0.002447996 -0.20134688 0.015005486 -234.84649 0 2065200 -234.84649 -234.84649 -0.0015536343 0.00083159657 0.00035319417 -0.0058456937 -234.84649 0 2065300 -234.84649 -234.84649 -2.8331136e-05 -3.0442497e-06 -1.0454703e-05 -7.1494454e-05 -234.84649 0 2065309 -234.84649 -234.84649 7.7416331e-06 6.6672057e-05 6.6538192e-05 -0.00010998535 -234.84649 0 Loop time of 18.0106 on 1 procs for 868 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 = -234.843573713 -234.846486151 -234.846486151 Force two-norm initial, final = 0.835279 3.26932e-07 Force max component initial, final = 0.791005 2.40157e-07 Final line search alpha, max atom move = 1 2.40157e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.052 | 16.052 | 16.052 | 0.0 | 89.12 Neigh | 0.58675 | 0.58675 | 0.58675 | 0.0 | 3.26 Comm | 0.41226 | 0.41226 | 0.41226 | 0.0 | 2.29 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.019016 | 0.019016 | 0.019016 | 0.0 | 0.11 Other | | 0.9404 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 2065309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065309 -234.78575 -234.78575 67.001081 -73.803329 -6.7192639 281.52584 -234.78575 0 2065400 -234.7875 -234.7875 -11.928339 -14.177889 1.2148266 -22.821954 -234.7875 0 2065500 -234.78751 -234.78751 -0.077962071 0.4567005 -1.8372706 1.1466839 -234.78751 0 2065600 -234.78752 -234.78752 0.37479955 0.29843632 0.26782195 0.55814037 -234.78752 0 2065700 -234.78752 -234.78752 0.013322046 0.16791105 0.034872325 -0.16281724 -234.78752 0 2065800 -234.78752 -234.78752 -0.064964374 -0.11668721 0.043177083 -0.121383 -234.78752 0 2065900 -234.78752 -234.78752 -0.023349304 -0.028651373 -0.028458273 -0.012938264 -234.78752 0 2066000 -234.78752 -234.78752 -0.028297489 -0.012461383 -0.046820932 -0.025610152 -234.78752 0 2066100 -234.78752 -234.78752 0.00024717754 0.0002230155 0.00026996346 0.00024855366 -234.78752 0 2066115 -234.78752 -234.78752 -3.2273294e-05 -0.001296419 0.0013417226 -0.00014212354 -234.78752 0 Loop time of 16.7617 on 1 procs for 806 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 = -234.785749403 -234.787515556 -234.787515556 Force two-norm initial, final = 0.650242 4.11123e-06 Force max component initial, final = 0.614922 2.93116e-06 Final line search alpha, max atom move = 1 2.93116e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 88.86 Neigh | 0.53022 | 0.53022 | 0.53022 | 0.0 | 3.16 Comm | 0.37534 | 0.37534 | 0.37534 | 0.0 | 2.24 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.018878 | 0.018878 | 0.018878 | 0.0 | 0.11 Other | | 0.9432 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 2066115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066115 -234.74504 -234.74504 46.9501 -53.664952 -4.2544835 198.76974 -234.74504 0 2066200 -234.74592 -234.74592 -3.6652157 -1.9964147 -6.8749103 -2.1243222 -234.74592 0 2066300 -234.74593 -234.74593 -0.049749834 -0.19909096 -0.65058038 0.70042184 -234.74593 0 2066400 -234.74593 -234.74593 -0.57605485 0.72207008 -0.8562153 -1.5940193 -234.74593 0 2066500 -234.74593 -234.74593 -0.059767587 0.026750055 -0.059815828 -0.14623699 -234.74593 0 2066600 -234.74593 -234.74593 -0.12061468 -0.0036971688 -0.3949817 0.036834812 -234.74593 0 2066700 -234.74593 -234.74593 0.013361776 0.010610023 -0.0030431641 0.032518468 -234.74593 0 2066800 -234.74593 -234.74593 -0.0046028831 0.01342562 -0.0039573015 -0.023276968 -234.74593 0 2066900 -234.74593 -234.74593 -0.0007013851 -0.0012498549 -0.0016998341 0.00084553365 -234.74593 0 2067000 -234.74593 -234.74593 -4.04892e-06 -3.8154183e-06 4.3284452e-06 -1.2659787e-05 -234.74593 0 2067100 -234.74593 -234.74593 -6.0000967e-08 -6.5094682e-08 -4.6404611e-08 -6.8503607e-08 -234.74593 0 2067200 -234.74593 -234.74593 -1.1964207e-08 -4.62059e-09 -1.1379536e-08 -1.9892497e-08 -234.74593 0 2067201 -234.74593 -234.74593 3.2073907e-09 5.331035e-09 7.6765545e-09 -3.3854174e-09 -234.74593 0 Loop time of 22.2634 on 1 procs for 1086 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 = -234.745043892 -234.745930978 -234.745930978 Force two-norm initial, final = 0.459974 2.51575e-11 Force max component initial, final = 0.434258 1.67732e-11 Final line search alpha, max atom move = 1 1.67732e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.084 | 20.084 | 20.084 | 0.0 | 90.21 Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.22 Comm | 0.47733 | 0.47733 | 0.47733 | 0.0 | 2.14 Output | 0.016839 | 0.016839 | 0.016839 | 0.0 | 0.08 Modify | 0.003458 | 0.003458 | 0.003458 | 0.0 | 0.02 Other | | 1.188 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 2067201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067201 -234.72161 -234.72161 27.224751 -30.980091 -1.893174 114.54752 -234.72161 0 2067300 -234.72192 -234.72192 -1.1329968 -0.77951069 -2.1990706 -0.42040897 -234.72192 0 2067400 -234.72192 -234.72192 -0.37930161 -0.21878491 -0.51737256 -0.40174737 -234.72192 0 2067500 -234.72192 -234.72192 -0.35311305 -0.3086016 -0.4399774 -0.31076016 -234.72192 0 2067600 -234.72192 -234.72192 0.00012917903 0.0022964986 -0.00065905173 -0.0012499098 -234.72192 0 2067700 -234.72192 -234.72192 -2.6971257e-06 3.1386569e-05 -2.6355561e-05 -1.3122385e-05 -234.72192 0 2067800 -234.72192 -234.72192 -1.1709665e-05 -1.1710213e-05 -1.5236258e-05 -8.1825245e-06 -234.72192 0 2067900 -234.72192 -234.72192 6.8906669e-09 -2.7714577e-08 5.0333559e-10 4.7883242e-08 -234.72192 0 2067965 -234.72192 -234.72192 1.8981272e-09 2.0740232e-10 1.2751776e-09 4.2118015e-09 -234.72192 0 Loop time of 15.8324 on 1 procs for 764 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 = -234.7216135 -234.721918532 -234.721918532 Force two-norm initial, final = 0.265243 1.50248e-11 Force max component initial, final = 0.250295 9.20299e-12 Final line search alpha, max atom move = 1 9.20299e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 89.76 Neigh | 0.45516 | 0.45516 | 0.45516 | 0.0 | 2.87 Comm | 0.30329 | 0.30329 | 0.30329 | 0.0 | 1.92 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0025074 | 0.0025074 | 0.0025074 | 0.0 | 0.02 Other | | 0.8599 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 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 : 2067965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067965 -234.71553 -234.71553 7.3260433 -7.7838244 -0.53759805 30.299552 -234.71553 0 2068000 -234.71556 -234.71556 -0.36314738 -0.26149231 0.0025913281 -0.83054116 -234.71556 0 2068100 -234.71556 -234.71556 -0.79190801 -0.9584748 -0.93850953 -0.47873969 -234.71556 0 2068200 -234.71556 -234.71556 -0.13439778 -0.076017379 -0.11808338 -0.20909256 -234.71556 0 2068300 -234.71556 -234.71556 -0.028230871 0.039719706 0.026691921 -0.15110424 -234.71556 0 2068400 -234.71556 -234.71556 -0.0011698962 -0.00086453008 -0.0014870078 -0.0011581509 -234.71556 0 2068500 -234.71556 -234.71556 -0.00020633538 -8.0794549e-06 -3.4778683e-05 -0.000576148 -234.71556 0 2068600 -234.71556 -234.71556 -2.5799723e-08 -4.2105867e-08 1.1378354e-07 -1.4907684e-07 -234.71556 0 2068617 -234.71556 -234.71556 1.23736e-08 -1.8657044e-08 -1.3518946e-07 1.909673e-07 -234.71556 0 Loop time of 13.0934 on 1 procs for 652 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 = -234.715530362 -234.715563468 -234.715563468 Force two-norm initial, final = 0.07077 9.18848e-10 Force max component initial, final = 0.0662128 4.17315e-10 Final line search alpha, max atom move = 1 4.17315e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 90.74 Neigh | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.96 Comm | 0.32126 | 0.32126 | 0.32126 | 0.0 | 2.45 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 0.01 Other | | 0.763 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068617 -234.72681 -234.72681 -12.850588 13.820255 1.2550773 -53.627098 -234.72681 0 2068700 -234.72688 -234.72688 0.13291678 -1.6177409 0.31172315 1.7047681 -234.72688 0 2068800 -234.72688 -234.72688 -0.57286328 -0.80691562 -1.9705023 1.0588281 -234.72688 0 2068900 -234.72688 -234.72688 0.33973147 -0.38449636 0.41166626 0.99202451 -234.72688 0 2069000 -234.72688 -234.72688 -0.0034934437 0.0074399468 -0.13106655 0.11314627 -234.72688 0 2069100 -234.72688 -234.72688 -0.0059196915 -0.077280734 -0.005148679 0.064670338 -234.72688 0 2069200 -234.72688 -234.72688 0.042130765 0.045223641 0.035380122 0.045788531 -234.72688 0 2069300 -234.72688 -234.72688 -0.029644856 -0.073450635 -0.019272511 0.0037885767 -234.72688 0 2069400 -234.72688 -234.72688 0.0011759762 0.00054561571 0.0010059332 0.0019763798 -234.72688 0 2069500 -234.72688 -234.72688 4.5278609e-06 2.8001738e-05 -1.9355467e-06 -1.2482609e-05 -234.72688 0 2069600 -234.72688 -234.72688 8.2389191e-07 8.4273792e-07 1.0890112e-06 5.3992658e-07 -234.72688 0 2069700 -234.72688 -234.72688 -6.1575886e-09 -4.7058964e-09 2.9564002e-09 -1.672327e-08 -234.72688 0 2069764 -234.72688 -234.72688 1.1871806e-09 1.6623125e-09 -3.8968113e-10 2.2889106e-09 -234.72688 0 Loop time of 23.0019 on 1 procs for 1147 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 = -234.726805185 -234.726882089 -234.726882089 Force two-norm initial, final = 0.124157 7.48948e-12 Force max component initial, final = 0.117193 5.00204e-12 Final line search alpha, max atom move = 1 5.00204e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.912 | 20.912 | 20.912 | 0.0 | 90.91 Neigh | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.89 Comm | 0.60032 | 0.60032 | 0.60032 | 0.0 | 2.61 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.00 Modify | 0.0033674 | 0.0033674 | 0.0033674 | 0.0 | 0.01 Other | | 1.28 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2069764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069764 -234.75541 -234.75541 -32.212085 35.686996 2.4891909 -134.81244 -234.75541 0 2069800 -234.75582 -234.75582 -5.1170504 2.5163729 -8.4458447 -9.4216793 -234.75582 0 2069900 -234.75584 -234.75584 -0.53162762 0.77215817 -3.2734054 0.90636436 -234.75584 0 2070000 -234.75584 -234.75584 0.0041905819 -0.044952084 -0.062974979 0.12049881 -234.75584 0 2070100 -234.75584 -234.75584 -0.018048151 0.22104621 0.0056471905 -0.28083785 -234.75584 0 2070200 -234.75584 -234.75584 -0.029095847 -0.071349396 -0.059273905 0.043335759 -234.75584 0 2070300 -234.75584 -234.75584 -0.0054849639 0.0025710777 -0.0084523939 -0.010573576 -234.75584 0 2070400 -234.75584 -234.75584 -0.0051319501 -0.010281977 -0.017370089 0.012256215 -234.75584 0 2070500 -234.75584 -234.75584 -0.00021769252 -0.00039814473 -0.0012395328 0.00098459994 -234.75584 0 2070600 -234.75584 -234.75584 1.5127008e-06 -2.5364971e-07 3.5047243e-06 1.287028e-06 -234.75584 0 2070700 -234.75584 -234.75584 -6.8868733e-09 -1.2689038e-08 1.4062541e-08 -2.2034123e-08 -234.75584 0 2070729 -234.75584 -234.75584 -5.4767679e-10 -3.5382597e-09 -7.4249172e-10 2.6377211e-09 -234.75584 0 Loop time of 19.4742 on 1 procs for 965 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 = -234.755409207 -234.755838536 -234.755838536 Force two-norm initial, final = 0.311635 1.28802e-11 Force max component initial, final = 0.294596 7.73078e-12 Final line search alpha, max atom move = 1 7.73078e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 91.44 Neigh | 0.26733 | 0.26733 | 0.26733 | 0.0 | 1.37 Comm | 0.34048 | 0.34048 | 0.34048 | 0.0 | 1.75 Output | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.00 Modify | 0.019222 | 0.019222 | 0.019222 | 0.0 | 0.10 Other | | 1.04 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 2070729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070729 -234.80126 -234.80126 -50.193896 56.765797 5.2412675 -212.58875 -234.80126 0 2070800 -234.8023 -234.8023 9.5758398 15.033802 1.1153327 12.578384 -234.8023 0 2070900 -234.80233 -234.80233 0.10159573 0.42478868 -1.1309652 1.0109637 -234.80233 0 2071000 -234.80233 -234.80233 0.019017436 0.28420443 -0.1231477 -0.10400442 -234.80233 0 2071100 -234.80233 -234.80233 -0.049030692 -0.16894093 -0.01215844 0.03400729 -234.80233 0 2071200 -234.80233 -234.80233 -0.032372791 -0.0044422068 -0.0048614425 -0.087814723 -234.80233 0 2071300 -234.80233 -234.80233 -0.00036449206 -0.00032434159 -0.00024274946 -0.00052638513 -234.80233 0 2071400 -234.80233 -234.80233 -1.8375923e-05 -0.00021714599 0.00016463743 -2.6192103e-06 -234.80233 0 2071500 -234.80233 -234.80233 -1.1657052e-08 -2.7128649e-08 -2.5987374e-08 1.8144865e-08 -234.80233 0 2071577 -234.80233 -234.80233 -8.0385846e-09 -4.5369172e-09 -1.3944667e-08 -5.6341698e-09 -234.80233 0 Loop time of 17.5596 on 1 procs for 848 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 = -234.801259307 -234.802330479 -234.802330479 Force two-norm initial, final = 0.491652 4.10357e-11 Force max component initial, final = 0.464504 3.04648e-11 Final line search alpha, max atom move = 1 3.04648e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.685 | 15.685 | 15.685 | 0.0 | 89.33 Neigh | 0.49931 | 0.49931 | 0.49931 | 0.0 | 2.84 Comm | 0.52042 | 0.52042 | 0.52042 | 0.0 | 2.96 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.019042 | 0.019042 | 0.019042 | 0.0 | 0.11 Other | | 0.835 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2071577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071577 -234.86415 -234.86415 -68.531904 74.653005 7.6101354 -287.85885 -234.86415 0 2071600 -234.86593 -234.86593 2.4826963 5.9533496 4.1040943 -2.609355 -234.86593 0 2071700 -234.86612 -234.86612 0.82819336 0.99334192 -0.94062482 2.431863 -234.86612 0 2071800 -234.86612 -234.86612 0.75223998 1.7831678 0.29541631 0.17813586 -234.86612 0 2071900 -234.86612 -234.86612 -0.8315683 -1.3649751 -0.022996888 -1.1067329 -234.86612 0 2072000 -234.86613 -234.86613 -0.056311872 -0.21480111 -0.091084843 0.13695034 -234.86613 0 2072100 -234.86613 -234.86613 -0.13360395 -0.094222725 -0.066262561 -0.24032657 -234.86613 0 2072200 -234.86613 -234.86613 -0.076407908 -0.040561454 -0.028822306 -0.15983997 -234.86613 0 2072300 -234.86613 -234.86613 0.010894173 0.0074562536 0.026025967 -0.00079969982 -234.86613 0 2072400 -234.86613 -234.86613 0.0010725769 0.0091357457 0.010975588 -0.016893603 -234.86613 0 2072500 -234.86613 -234.86613 0.00012501908 0.00012348153 -0.00079811244 0.0010496881 -234.86613 0 2072600 -234.86613 -234.86613 4.7997202e-06 2.6034533e-06 5.9827019e-06 5.8130054e-06 -234.86613 0 2072611 -234.86613 -234.86613 -4.4397643e-05 -7.6184264e-05 -4.6576941e-05 -1.0431723e-05 -234.86613 0 Loop time of 20.4731 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 = -234.864146539 -234.866125874 -234.866125874 Force two-norm initial, final = 0.664427 1.97145e-07 Force max component initial, final = 0.628859 1.66379e-07 Final line search alpha, max atom move = 1 1.66379e-07 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.272 | 18.272 | 18.272 | 0.0 | 89.25 Neigh | 0.66786 | 0.66786 | 0.66786 | 0.0 | 3.26 Comm | 0.53293 | 0.53293 | 0.53293 | 0.0 | 2.60 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Modify | 0.0028973 | 0.0028973 | 0.0028973 | 0.0 | 0.01 Other | | 0.9969 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 2072611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072611 -234.94362 -234.94362 -85.553835 90.433136 11.088663 -358.18331 -234.94362 0 2072700 -234.94668 -234.94668 5.7403984 3.9859015 8.2737365 4.9615572 -234.94668 0 2072800 -234.94673 -234.94673 1.0543771 0.58522565 1.8002315 0.77767425 -234.94673 0 2072900 -234.94673 -234.94673 0.40940881 0.76299492 0.37064356 0.094587953 -234.94673 0 2073000 -234.94673 -234.94673 -0.077248181 -0.19472224 0.14553957 -0.18256188 -234.94673 0 2073100 -234.94673 -234.94673 -0.013872182 -0.065833647 0.004696118 0.019520981 -234.94673 0 2073129 -234.94673 -234.94673 0.00087986363 0.0017223663 0.0031950611 -0.0022778364 -234.94673 0 Loop time of 10.6374 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.943624181 -234.946730487 -234.946730487 Force two-norm initial, final = 0.825442 2.07627e-05 Force max component initial, final = 0.782305 6.97669e-06 Final line search alpha, max atom move = 1 6.97669e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.327 | 9.327 | 9.327 | 0.0 | 87.68 Neigh | 0.57245 | 0.57245 | 0.57245 | 0.0 | 5.38 Comm | 0.22906 | 0.22906 | 0.22906 | 0.0 | 2.15 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.01 Other | | 0.5072 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 2073129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073129 -235.03888 -235.03888 -101.05897 101.36792 16.160739 -420.70556 -235.03888 0 2073200 -235.04314 -235.04314 -1.0824795 -0.072735862 -0.41012122 -2.7645814 -235.04314 0 2073300 -235.04325 -235.04325 -2.0071834 -1.0230353 -2.5563489 -2.4421659 -235.04325 0 2073400 -235.04325 -235.04325 1.6543959 1.7097875 2.1947499 1.0586502 -235.04325 0 2073500 -235.04325 -235.04325 -0.11753194 -0.13087799 -0.094784132 -0.12693371 -235.04325 0 2073600 -235.04325 -235.04325 -0.057719472 0.023221752 -0.028779956 -0.16760021 -235.04325 0 2073700 -235.04325 -235.04325 -0.028485852 -0.025182751 -0.11060128 0.050326473 -235.04325 0 2073800 -235.04325 -235.04325 -0.0097255764 0.094311946 -0.030543877 -0.092944799 -235.04325 0 2073900 -235.04325 -235.04325 -0.0028762663 0.006774823 0.02228075 -0.037684372 -235.04325 0 2074000 -235.04325 -235.04325 -0.00050522515 -0.00072172902 -0.0016393473 0.00084540085 -235.04325 0 2074100 -235.04325 -235.04325 4.9627546e-05 7.4213733e-05 5.4326638e-05 2.0342266e-05 -235.04325 0 2074200 -235.04325 -235.04325 -1.4047648e-07 1.4885279e-05 6.9377459e-06 -2.2244455e-05 -235.04325 0 2074300 -235.04325 -235.04325 -1.5972825e-08 -3.0573351e-08 -7.3354618e-09 -1.0009662e-08 -235.04325 0 2074334 -235.04325 -235.04325 6.6885814e-10 3.3636033e-09 9.157324e-10 -2.2727613e-09 -235.04325 0 Loop time of 23.907 on 1 procs for 1205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.03887612 -235.043248689 -235.043248689 Force two-norm initial, final = 0.967281 1.02544e-11 Force max component initial, final = 0.918591 7.34073e-12 Final line search alpha, max atom move = 1 7.34073e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.465 | 21.465 | 21.465 | 0.0 | 89.79 Neigh | 0.56573 | 0.56573 | 0.56573 | 0.0 | 2.37 Comm | 0.59571 | 0.59571 | 0.59571 | 0.0 | 2.49 Output | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.00 Modify | 0.020162 | 0.020162 | 0.020162 | 0.0 | 0.08 Other | | 1.259 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 2074334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074334 -235.14848 -235.14848 -114.04261 107.48371 22.327012 -471.93853 -235.14848 0 2074400 -235.15399 -235.15399 -2.2012217 11.942097 -26.858237 8.3124752 -235.15399 0 2074500 -235.15413 -235.15413 -0.00076455837 -0.07906429 -0.1937318 0.27050242 -235.15413 0 2074600 -235.15413 -235.15413 -0.5048717 -1.1745538 -0.2633528 -0.076708541 -235.15413 0 2074700 -235.15413 -235.15413 1.9781631 2.1628537 1.4988002 2.2728354 -235.15413 0 2074800 -235.15413 -235.15413 -0.044518585 -0.11773139 -0.0510391 0.035214736 -235.15413 0 2074900 -235.15413 -235.15413 0.08171516 0.25117291 0.02586323 -0.031890658 -235.15413 0 2075000 -235.15413 -235.15413 0.0047127786 -0.016976574 0.005848713 0.025266197 -235.15413 0 2075100 -235.15413 -235.15413 0.0010463446 0.0030249106 -0.00025702066 0.0003711438 -235.15413 0 2075200 -235.15413 -235.15413 4.3798862e-06 0.0001200994 -0.00016030267 5.334293e-05 -235.15413 0 2075300 -235.15413 -235.15413 -3.2742262e-07 -3.0279601e-06 3.0958016e-06 -1.0501094e-06 -235.15413 0 2075400 -235.15413 -235.15413 6.0535887e-09 1.5525636e-08 -5.5452824e-09 8.180412e-09 -235.15413 0 2075500 -235.15413 -235.15413 6.1867232e-10 -1.0480021e-09 7.8462704e-10 2.119392e-09 -235.15413 0 2075600 -235.15413 -235.15413 -2.3792372e-09 -2.6504014e-09 -3.0521016e-09 -1.4352085e-09 -235.15413 0 2075602 -235.15413 -235.15413 5.5341935e-10 1.5654512e-09 6.995804e-10 -6.0477356e-10 -235.15413 0 Loop time of 25.4212 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.148479546 -235.154131002 -235.154131002 Force two-norm initial, final = 1.08261 4.64084e-12 Force max component initial, final = 1.0301 3.41506e-12 Final line search alpha, max atom move = 1 3.41506e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.712 | 22.712 | 22.712 | 0.0 | 89.34 Neigh | 0.78646 | 0.78646 | 0.78646 | 0.0 | 3.09 Comm | 0.59653 | 0.59653 | 0.59653 | 0.0 | 2.35 Output | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.00 Modify | 0.0040188 | 0.0040188 | 0.0040188 | 0.0 | 0.02 Other | | 1.322 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075602 -235.27012 -235.27012 -124.02719 107.11049 31.20308 -510.39514 -235.27012 0 2075700 -235.27677 -235.27677 1.7238513 4.6518056 6.1972369 -5.6774885 -235.27677 0 2075800 -235.2769 -235.2769 0.33309098 -0.56447682 -1.0415242 2.6052739 -235.2769 0 2075900 -235.2769 -235.2769 1.6229883 1.1294394 2.7484507 0.99107484 -235.2769 0 2076000 -235.2769 -235.2769 0.0083112505 0.35961412 0.6065589 -0.94123928 -235.2769 0 2076100 -235.2769 -235.2769 -0.28120536 -0.1069108 -0.31322488 -0.42348041 -235.2769 0 2076200 -235.2769 -235.2769 -0.40684687 -0.36992485 -0.34752456 -0.50309121 -235.2769 0 2076300 -235.2769 -235.2769 0.024757693 -0.034991931 0.058261057 0.051003953 -235.2769 0 2076400 -235.2769 -235.2769 -7.2911839e-05 0.0030050174 -0.00016566392 -0.003058089 -235.2769 0 2076500 -235.2769 -235.2769 3.5745027e-06 2.2327024e-06 4.2080643e-06 4.2827416e-06 -235.2769 0 2076600 -235.2769 -235.2769 -8.9681576e-09 -8.8988004e-09 -1.1072599e-08 -6.9330731e-09 -235.2769 0 2076658 -235.2769 -235.2769 1.4343029e-08 1.7948978e-08 1.1443093e-08 1.3637017e-08 -235.2769 0 Loop time of 21.5629 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.270118457 -235.276904151 -235.276904151 Force two-norm initial, final = 1.16766 5.52227e-11 Force max component initial, final = 1.11362 3.91394e-11 Final line search alpha, max atom move = 1 3.91394e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.941 | 18.941 | 18.941 | 0.0 | 87.84 Neigh | 0.98164 | 0.98164 | 0.98164 | 0.0 | 4.55 Comm | 0.51416 | 0.51416 | 0.51416 | 0.0 | 2.38 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.02 Other | | 1.123 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 141 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 : 2076658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076658 -235.40025 -235.40025 -129.95255 98.917783 43.268503 -532.04395 -235.40025 0 2076700 -235.40747 -235.40747 9.0579937 3.390995 25.930993 -2.1480064 -235.40747 0 2076800 -235.4078 -235.4078 0.88666804 -0.62326288 1.5675437 1.7157233 -235.4078 0 2076900 -235.40782 -235.40782 0.27276821 0.044965773 0.42538418 0.34795468 -235.40782 0 2077000 -235.40782 -235.40782 -0.12755116 -0.28438097 -0.038663183 -0.059609326 -235.40782 0 2077100 -235.40782 -235.40782 -0.048464901 -0.20512903 0.11547803 -0.055743698 -235.40782 0 2077200 -235.40782 -235.40782 0.017820018 -0.022707661 0.0032725155 0.072895199 -235.40782 0 2077300 -235.40782 -235.40782 0.039915143 0.044060918 0.015452559 0.060231951 -235.40782 0 2077400 -235.40782 -235.40782 -5.6457857e-05 -0.00059043226 0.00042726288 -6.2041862e-06 -235.40782 0 2077500 -235.40782 -235.40782 -3.1262609e-06 -9.6249865e-06 1.5942134e-05 -1.569593e-05 -235.40782 0 2077600 -235.40782 -235.40782 -4.8650205e-09 -4.6523618e-08 1.6530703e-08 1.5397853e-08 -235.40782 0 2077700 -235.40782 -235.40782 6.3977079e-09 4.3736512e-09 6.5570183e-09 8.2624542e-09 -235.40782 0 2077768 -235.40782 -235.40782 -1.13208e-09 5.9115805e-10 2.2410662e-09 -6.2284641e-09 -235.40782 0 Loop time of 22.5547 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400246466 -235.407824401 -235.407824401 Force two-norm initial, final = 1.21376 1.45565e-11 Force max component initial, final = 1.16039 1.35864e-11 Final line search alpha, max atom move = 1 1.35864e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.855 | 19.855 | 19.855 | 0.0 | 88.03 Neigh | 0.89353 | 0.89353 | 0.89353 | 0.0 | 3.96 Comm | 0.6479 | 0.6479 | 0.6479 | 0.0 | 2.87 Output | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.00 Modify | 0.019758 | 0.019758 | 0.019758 | 0.0 | 0.09 Other | | 1.138 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 136 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 : 2077768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077768 -235.53383 -235.53383 -130.9581 81.147723 58.239653 -532.26168 -235.53383 0 2077800 -235.54082 -235.54082 71.138315 41.246146 7.2112195 164.95758 -235.54082 0 2077900 -235.54161 -235.54161 -1.4478377 -3.0104888 -0.61479932 -0.71822495 -235.54161 0 2078000 -235.54163 -235.54163 0.6876423 0.48959908 1.1941726 0.37915523 -235.54163 0 2078100 -235.54164 -235.54164 0.09806313 -0.053117337 0.060187235 0.28711949 -235.54164 0 2078200 -235.54164 -235.54164 0.046770071 0.12596362 0.10611891 -0.091772322 -235.54164 0 2078300 -235.54164 -235.54164 -0.022009399 -0.0092823098 0.00026448071 -0.057010367 -235.54164 0 2078400 -235.54164 -235.54164 -0.010646536 -0.015413766 -0.015374171 -0.0011516696 -235.54164 0 2078500 -235.54164 -235.54164 0.00022180095 0.0031143413 -0.0015921883 -0.00085675017 -235.54164 0 2078600 -235.54164 -235.54164 -3.0450548e-05 -6.2418778e-05 -1.0238456e-05 -1.8694409e-05 -235.54164 0 2078700 -235.54164 -235.54164 4.8321875e-08 3.7629706e-08 1.0621352e-07 1.1223991e-09 -235.54164 0 2078782 -235.54164 -235.54164 2.4626164e-09 6.5520984e-09 6.7516507e-09 -5.9159e-09 -235.54164 0 Loop time of 20.8178 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.533834594 -235.541636708 -235.541636708 Force two-norm initial, final = 1.21123 2.61634e-11 Force max component initial, final = 1.16039 1.47138e-11 Final line search alpha, max atom move = 1 1.47138e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.249 | 18.249 | 18.249 | 0.0 | 87.66 Neigh | 1.1616 | 1.1616 | 1.1616 | 0.0 | 5.58 Comm | 0.44349 | 0.44349 | 0.44349 | 0.0 | 2.13 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.0030751 | 0.0030751 | 0.0030751 | 0.0 | 0.01 Other | | 0.9596 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078782 -235.66426 -235.66426 -126.00681 52.509431 76.454069 -506.98393 -235.66426 0 2078800 -235.66985 -235.66985 10.589321 -35.374976 -100.93708 168.08002 -235.66985 0 2078900 -235.67127 -235.67127 35.397075 38.391262 1.2672019 66.53276 -235.67127 0 2079000 -235.67151 -235.67151 1.2688969 -0.78912469 1.4010733 3.194742 -235.67151 0 2079100 -235.67152 -235.67152 -0.29425615 -0.40359182 -0.14059444 -0.33858218 -235.67152 0 2079200 -235.67152 -235.67152 0.70073891 0.61230886 0.90990902 0.57999885 -235.67152 0 2079300 -235.67152 -235.67152 0.36186321 0.33205988 0.07845232 0.67507743 -235.67152 0 2079400 -235.67152 -235.67152 -0.010554154 -0.027412822 -0.027128844 0.022879203 -235.67152 0 2079500 -235.67152 -235.67152 -0.0090165392 -0.017825875 -0.0010403966 -0.0081833464 -235.67152 0 2079600 -235.67152 -235.67152 5.3045912e-05 4.9114313e-05 4.399351e-05 6.6029914e-05 -235.67152 0 2079648 -235.67152 -235.67152 1.4380507e-07 -5.3558234e-07 -9.7765521e-07 1.9446528e-06 -235.67152 0 Loop time of 15.2417 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.6642597 -235.671520248 -235.671520248 Force two-norm initial, final = 1.15309 5.89942e-09 Force max component initial, final = 1.10485 4.23874e-09 Final line search alpha, max atom move = 1 4.23874e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 81.72 Neigh | 1.7054 | 1.7054 | 1.7054 | 0.0 | 11.19 Comm | 0.35666 | 0.35666 | 0.35666 | 0.0 | 2.34 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0026727 | 0.0026727 | 0.0026727 | 0.0 | 0.02 Other | | 0.7217 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 262 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079648 -235.78347 -235.78347 -114.6553 12.581035 97.535353 -454.08228 -235.78347 0 2079700 -235.78917 -235.78917 -13.06251 -23.992025 -3.261399 -11.934105 -235.78917 0 2079800 -235.78939 -235.78939 2.1810991 2.7881481 -3.1169289 6.8720783 -235.78939 0 2079900 -235.78941 -235.78941 -0.34626759 -1.2904787 0.60935562 -0.35767973 -235.78941 0 2080000 -235.78941 -235.78941 -0.40663791 0.012335854 -1.0537763 -0.17847324 -235.78941 0 2080100 -235.78942 -235.78942 -0.063450956 -0.18579235 -0.070695041 0.066134519 -235.78942 0 2080200 -235.78942 -235.78942 -0.14864626 -0.16323705 -0.1771942 -0.10550752 -235.78942 0 2080300 -235.78942 -235.78942 0.018929012 0.094720224 0.022645824 -0.060579011 -235.78942 0 2080400 -235.78942 -235.78942 -0.015543532 0.00072594766 -0.049204016 0.0018474713 -235.78942 0 2080500 -235.78942 -235.78942 -0.019771184 -0.0051763643 -0.048126853 -0.0060103334 -235.78942 0 2080600 -235.78942 -235.78942 -0.048012939 -0.017222898 -0.072104984 -0.054710937 -235.78942 0 2080700 -235.78942 -235.78942 -0.008119602 0.0080466104 -0.015309113 -0.017096304 -235.78942 0 2080800 -235.78942 -235.78942 -0.0046253251 -0.011940367 -0.0059893804 0.0040537718 -235.78942 0 2080900 -235.78942 -235.78942 -0.0038904213 -0.0050650803 -0.0023211475 -0.0042850359 -235.78942 0 2081000 -235.78942 -235.78942 -0.0018934548 -0.0019607632 -0.00065895914 -0.003060642 -235.78942 0 2081100 -235.78942 -235.78942 0.00033240392 0.0002639747 0.00046307189 0.00027016517 -235.78942 0 2081200 -235.78942 -235.78942 2.2017224e-05 -1.5416724e-05 4.1272791e-05 4.0195605e-05 -235.78942 0 2081300 -235.78942 -235.78942 -2.8585459e-07 -1.9827496e-07 -5.0827032e-07 -1.5101849e-07 -235.78942 0 2081302 -235.78942 -235.78942 -2.792441e-09 -2.0028969e-09 6.9651271e-09 -1.3339553e-08 -235.78942 0 Loop time of 7.15888 on 1 procs for 1654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.783467695 -235.789415807 -235.789415807 Force two-norm initial, final = 1.03936 1.0901e-10 Force max component initial, final = 0.989199 2.90656e-11 Final line search alpha, max atom move = 1 2.90656e-11 Iterations, force evaluations = 1654 3308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3861 | 6.3861 | 6.3861 | 0.0 | 89.21 Neigh | 0.22651 | 0.22651 | 0.22651 | 0.0 | 3.16 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 2.18 Output | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.01 Modify | 0.0034513 | 0.0034513 | 0.0034513 | 0.0 | 0.05 Other | | 0.3858 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 174 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 : 2081302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081302 -235.88297 -235.88297 -94.390234 -33.097816 121.71091 -371.78379 -235.88297 0 2081400 -235.88698 -235.88698 -8.3544888 14.058741 -29.659847 -9.4623596 -235.88698 0 2081500 -235.88706 -235.88706 -0.50593636 -0.66988323 -0.22991506 -0.6180108 -235.88706 0 2081600 -235.88706 -235.88706 -0.66411486 -0.6788779 -0.58116237 -0.73230432 -235.88706 0 2081700 -235.88706 -235.88706 -0.1326043 -0.38667506 0.53935777 -0.55049562 -235.88706 0 2081800 -235.88706 -235.88706 0.016325344 -0.18322437 0.12835198 0.10384843 -235.88706 0 2081900 -235.88706 -235.88706 -0.013272036 0.032052165 -0.04203244 -0.029835833 -235.88706 0 2082000 -235.88706 -235.88706 -0.011787579 -0.048614788 -0.04842956 0.061681611 -235.88706 0 2082100 -235.88706 -235.88706 0.018274403 -0.0065054551 0.031547739 0.029780924 -235.88706 0 2082200 -235.88706 -235.88706 -0.0021710478 -0.0055142282 -0.0041381276 0.0031392122 -235.88706 0 2082300 -235.88706 -235.88706 -0.01120929 -0.0034430356 -0.012638693 -0.017546142 -235.88706 0 2082400 -235.88706 -235.88706 -0.00090308685 0.010707505 -0.0020035693 -0.011413197 -235.88706 0 2082500 -235.88706 -235.88706 -2.1102605e-07 4.4674668e-08 -4.8682721e-07 -1.9092561e-07 -235.88706 0 2082600 -235.88706 -235.88706 -7.4848732e-08 -1.0718457e-07 -1.6578736e-07 4.8425733e-08 -235.88706 0 2082609 -235.88706 -235.88706 3.3359142e-08 -1.9090103e-07 -1.7294322e-07 4.6392168e-07 -235.88706 0 Loop time of 13.1732 on 1 procs for 1307 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.882974205 -235.887058496 -235.887058496 Force two-norm initial, final = 0.877192 1.1941e-09 Force max component initial, final = 0.80966 1.0105e-09 Final line search alpha, max atom move = 1 1.0105e-09 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.91 | 11.91 | 11.91 | 0.0 | 90.41 Neigh | 0.21488 | 0.21488 | 0.21488 | 0.0 | 1.63 Comm | 0.26914 | 0.26914 | 0.26914 | 0.0 | 2.04 Output | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Modify | 0.003294 | 0.003294 | 0.003294 | 0.0 | 0.03 Other | | 0.7753 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2082609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082609 -235.95546 -235.95546 -68.701397 -83.630993 144.63629 -267.10949 -235.95546 0 2082700 -235.95763 -235.95763 -3.2891132 -8.508581 -1.2715665 -0.08719213 -235.95763 0 2082800 -235.95764 -235.95764 -0.65036229 -0.8012328 -0.09641421 -1.0534399 -235.95764 0 2082900 -235.95764 -235.95764 -0.13953305 -0.09514411 0.73148943 -1.0549445 -235.95764 0 2083000 -235.95764 -235.95764 0.18012978 0.37710582 0.30859129 -0.14530776 -235.95764 0 2083100 -235.95764 -235.95764 -0.016443665 -0.022651425 -0.023322325 -0.0033572457 -235.95764 0 2083200 -235.95764 -235.95764 0.00095270937 0.00059842953 -0.00038241523 0.0026421138 -235.95764 0 2083300 -235.95764 -235.95764 1.9162473e-05 2.6462655e-05 3.8123282e-05 -7.0985184e-06 -235.95764 0 2083396 -235.95764 -235.95764 9.4628063e-10 5.0717556e-10 1.2896502e-09 1.0420161e-09 -235.95764 0 Loop time of 15.7269 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.95545535 -235.957637098 -235.957637098 Force two-norm initial, final = 0.700685 1.57588e-11 Force max component initial, final = 0.58156 3.72066e-12 Final line search alpha, max atom move = 1 3.72066e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.048 | 14.048 | 14.048 | 0.0 | 89.32 Neigh | 0.52339 | 0.52339 | 0.52339 | 0.0 | 3.33 Comm | 0.37045 | 0.37045 | 0.37045 | 0.0 | 2.36 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0024221 | 0.0024221 | 0.0024221 | 0.0 | 0.02 Other | | 0.7823 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083396 -235.99677 -235.99677 -39.216515 -131.03457 163.99263 -150.6076 -235.99677 0 2083400 -235.9971 -235.9971 134.96659 48.330535 173.00912 183.56012 -235.9971 0 2083500 -235.99755 -235.99755 4.1342911 13.825537 -4.4974562 3.0747923 -235.99755 0 2083600 -235.99755 -235.99755 -1.1030758 -2.7406433 -2.4173934 1.8488094 -235.99755 0 2083700 -235.99755 -235.99755 0.44283617 0.20825064 0.26011254 0.86014535 -235.99755 0 2083800 -235.99755 -235.99755 -0.016868524 -0.032895782 0.12177373 -0.13948352 -235.99755 0 2083900 -235.99755 -235.99755 -0.027782165 -0.10471062 0.077159872 -0.055795747 -235.99755 0 2084000 -235.99755 -235.99755 -0.044107581 -0.077916908 -0.0037615061 -0.05064433 -235.99755 0 2084100 -235.99755 -235.99755 0.014618502 0.070921445 -0.13221847 0.10515253 -235.99755 0 2084200 -235.99755 -235.99755 0.017496113 0.022953837 0.035157523 -0.00562302 -235.99755 0 2084300 -235.99755 -235.99755 0.00015230283 0.00045640018 -0.00018456093 0.00018506924 -235.99755 0 2084400 -235.99755 -235.99755 8.0816725e-08 9.7979077e-07 -3.4331638e-07 -3.9402421e-07 -235.99755 0 2084500 -235.99755 -235.99755 3.1139776e-08 3.2999875e-08 2.9119008e-08 3.1300446e-08 -235.99755 0 2084600 -235.99755 -235.99755 3.4991369e-08 2.9828524e-08 4.0770874e-08 3.4374709e-08 -235.99755 0 2084670 -235.99755 -235.99755 -2.151553e-10 -2.1007048e-10 -4.6402477e-10 2.8629359e-11 -235.99755 0 Loop time of 25.1059 on 1 procs for 1274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.996769742 -235.997554727 -235.997554727 Force two-norm initial, final = 0.568425 1.94925e-12 Force max component initial, final = 0.356989 1.00973e-12 Final line search alpha, max atom move = 1 1.00973e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.736 | 22.736 | 22.736 | 0.0 | 90.56 Neigh | 0.49299 | 0.49299 | 0.49299 | 0.0 | 1.96 Comm | 0.55498 | 0.55498 | 0.55498 | 0.0 | 2.21 Output | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.00 Modify | 0.0039949 | 0.0039949 | 0.0039949 | 0.0 | 0.02 Other | | 1.318 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 2084670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084670 -236.00727 -236.00727 -10.290364 -169.86244 176.74953 -37.758185 -236.00727 0 2084700 -236.00745 -236.00745 1.489297 2.0310845 1.7192436 0.71756282 -236.00745 0 2084800 -236.00745 -236.00745 -0.14788528 -0.191771 1.1596944 -1.4115793 -236.00745 0 2084900 -236.00745 -236.00745 -0.36852448 0.45764333 -0.64261095 -0.92060583 -236.00745 0 2085000 -236.00745 -236.00745 0.42537462 0.65657902 -0.17251569 0.79206054 -236.00745 0 2085100 -236.00745 -236.00745 0.09859102 0.16868656 0.42573217 -0.29864568 -236.00745 0 2085200 -236.00746 -236.00746 0.085875097 -0.10412356 0.23535612 0.12639272 -236.00746 0 2085300 -236.00746 -236.00746 -0.094779818 -0.11739961 -0.048329704 -0.11861014 -236.00746 0 2085400 -236.00746 -236.00746 0.0012864186 0.0038679447 -8.3520622e-05 7.4831535e-05 -236.00746 0 2085500 -236.00746 -236.00746 0.0013891955 -0.0014020896 0.0090751849 -0.0035055086 -236.00746 0 2085600 -236.00746 -236.00746 -0.0065150419 -0.0059706313 -0.0094067193 -0.0041677752 -236.00746 0 2085700 -236.00746 -236.00746 0.0027275719 0.0045142471 -0.0022420945 0.0059105631 -236.00746 0 2085800 -236.00746 -236.00746 -5.4247926e-05 -5.2518222e-05 -5.5809968e-05 -5.4415588e-05 -236.00746 0 2085900 -236.00746 -236.00746 8.9645721e-08 7.5559284e-08 8.7926894e-08 1.0545098e-07 -236.00746 0 2086000 -236.00746 -236.00746 2.0827759e-09 6.0655734e-09 1.0870681e-09 -9.0431383e-10 -236.00746 0 Loop time of 25.6744 on 1 procs for 1330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.007271095 -236.007455073 -236.007455073 Force two-norm initial, final = 0.54049 1.40384e-11 Force max component initial, final = 0.384722 1.32063e-11 Final line search alpha, max atom move = 1 1.32063e-11 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.543 | 23.543 | 23.543 | 0.0 | 91.70 Neigh | 0.067292 | 0.067292 | 0.067292 | 0.0 | 0.26 Comm | 0.52721 | 0.52721 | 0.52721 | 0.0 | 2.05 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.03643 | 0.03643 | 0.03643 | 0.0 | 0.14 Other | | 1.5 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086000 -235.99164 -235.99164 16.001287 -194.00986 180.82165 61.192065 -235.99164 0 2086100 -235.99191 -235.99191 0.4178779 1.0260732 0.30325413 -0.075693613 -235.99191 0 2086200 -235.99191 -235.99191 0.015416334 0.15310425 0.0077163645 -0.11457161 -235.99191 0 2086300 -235.99191 -235.99191 -0.013996919 -0.011936872 -0.016575637 -0.013478247 -235.99191 0 2086400 -235.99191 -235.99191 -0.0017451044 -0.0032850612 0.00083415555 -0.0027844074 -235.99191 0 2086500 -235.99191 -235.99191 -1.9014535e-07 -5.59689e-07 -8.9221448e-07 8.8146742e-07 -235.99191 0 2086600 -235.99191 -235.99191 9.4110829e-09 3.4384495e-09 1.3124078e-08 1.1670722e-08 -235.99191 0 2086632 -235.99191 -235.99191 -1.5463574e-09 -1.278317e-09 -2.2183393e-09 -1.1424159e-09 -235.99191 0 Loop time of 12.4739 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 = -235.991642152 -235.99190762 -235.99190762 Force two-norm initial, final = 0.593476 8.09175e-12 Force max component initial, final = 0.422282 4.82708e-12 Final line search alpha, max atom move = 1 4.82708e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 88.58 Neigh | 0.42855 | 0.42855 | 0.42855 | 0.0 | 3.44 Comm | 0.29851 | 0.29851 | 0.29851 | 0.0 | 2.39 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.02 Other | | 0.695 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086632 -236.01595 -236.01595 -23.755051 -0.66011125 20.585062 -91.190104 -236.01595 0 2086700 -236.01619 -236.01619 -1.0760288 -1.2537386 -0.94586341 -1.0284845 -236.01619 0 2086800 -236.0162 -236.0162 -0.33690607 -0.45693962 0.068640155 -0.62241876 -236.0162 0 2086900 -236.0162 -236.0162 -0.31352977 -0.19925839 -0.76044857 0.019117649 -236.0162 0 2087000 -236.0162 -236.0162 -0.024398689 -0.028955302 -0.056014212 0.011773447 -236.0162 0 2087100 -236.0162 -236.0162 0.014166432 0.0062088747 0.012701699 0.023588721 -236.0162 0 2087200 -236.0162 -236.0162 -0.00058335796 -0.00085944005 -0.00073702654 -0.00015360729 -236.0162 0 2087300 -236.0162 -236.0162 -1.810969e-05 9.8178585e-05 2.925935e-05 -0.00018176701 -236.0162 0 2087396 -236.0162 -236.0162 7.383638e-07 3.3237263e-06 -2.2265553e-06 1.1179205e-06 -236.0162 0 Loop time of 14.9392 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.015946798 -236.016199842 -236.016199842 Force two-norm initial, final = 0.209441 1.04536e-08 Force max component initial, final = 0.198494 7.23437e-09 Final line search alpha, max atom move = 1 7.23437e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.442 | 13.442 | 13.442 | 0.0 | 89.98 Neigh | 0.2972 | 0.2972 | 0.2972 | 0.0 | 1.99 Comm | 0.25892 | 0.25892 | 0.25892 | 0.0 | 1.73 Output | 0.032902 | 0.032902 | 0.032902 | 0.0 | 0.22 Modify | 0.018507 | 0.018507 | 0.018507 | 0.0 | 0.12 Other | | 0.8898 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087396 -235.98555 -235.98555 30.223562 -207.50388 182.66435 115.51021 -235.98555 0 2087400 -235.98583 -235.98583 5.0958888 -136.38637 103.14944 48.524598 -235.98583 0 2087500 -235.98608 -235.98608 -0.19665674 2.5110039 -0.73366246 -2.3673116 -235.98608 0 2087600 -235.98609 -235.98609 -0.13575668 -0.11644922 -0.1624477 -0.12837312 -235.98609 0 2087700 -235.98609 -235.98609 0.06981365 -0.018129744 -0.0036805802 0.23125128 -235.98609 0 2087800 -235.98609 -235.98609 -0.021549949 -0.030975075 -0.012802479 -0.020872292 -235.98609 0 2087900 -235.98609 -235.98609 0.00025878244 0.00047820617 0.0011502826 -0.00085214148 -235.98609 0 2088000 -235.98609 -235.98609 -3.9633683e-05 0.00016117953 -0.00016359803 -0.00011648255 -235.98609 0 2088100 -235.98609 -235.98609 3.6392794e-07 -1.2657305e-06 6.8802569e-06 -4.5227425e-06 -235.98609 0 2088125 -235.98609 -235.98609 4.9856974e-08 -3.7397763e-07 -2.5485218e-07 7.7840074e-07 -235.98609 0 Loop time of 14.432 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.985552351 -235.986090031 -235.986090031 Force two-norm initial, final = 0.655208 2.61191e-09 Force max component initial, final = 0.45165 1.69415e-09 Final line search alpha, max atom move = 1 1.69415e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.965 | 12.965 | 12.965 | 0.0 | 89.84 Neigh | 0.40152 | 0.40152 | 0.40152 | 0.0 | 2.78 Comm | 0.33214 | 0.33214 | 0.33214 | 0.0 | 2.30 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.02 Other | | 0.7305 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 2088125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088125 -235.94386 -235.94386 42.927568 -201.69617 168.40656 162.07232 -235.94386 0 2088200 -235.9447 -235.9447 -0.21162412 1.7485638 -8.2722096 5.8887735 -235.9447 0 2088300 -235.94472 -235.94472 0.0067788759 0.23725334 0.071205725 -0.28812244 -235.94472 0 2088400 -235.94472 -235.94472 -0.12068474 -0.29757877 -0.05584588 -0.0086295712 -235.94472 0 2088500 -235.94472 -235.94472 -0.046987013 0.15283874 -0.013450345 -0.28034943 -235.94472 0 2088600 -235.94472 -235.94472 0.0050063146 -0.085233692 -0.039194757 0.13944739 -235.94472 0 2088700 -235.94472 -235.94472 0.0045243678 0.0051897131 0.01262542 -0.0042420301 -235.94472 0 2088800 -235.94472 -235.94472 -0.0052447124 -0.013838986 -0.0026910665 0.00079591554 -235.94472 0 2088900 -235.94472 -235.94472 -0.00033568985 -0.0069351808 0.0061255118 -0.00019740058 -235.94472 0 2088903 -235.94472 -235.94472 -0.0026051495 -0.0077381318 -0.0069631309 0.0068858142 -235.94472 0 Loop time of 15.6672 on 1 procs for 778 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.943859529 -235.94471624 -235.94471624 Force two-norm initial, final = 0.677564 2.72196e-05 Force max component initial, final = 0.43904 1.68514e-05 Final line search alpha, max atom move = 1 1.68514e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.892 | 13.892 | 13.892 | 0.0 | 88.67 Neigh | 0.51385 | 0.51385 | 0.51385 | 0.0 | 3.28 Comm | 0.36271 | 0.36271 | 0.36271 | 0.0 | 2.32 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 0.02 Other | | 0.896 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2088903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088903 -235.89864 -235.89864 46.535766 -183.27372 146.68055 176.20047 -235.89864 0 2089000 -235.89959 -235.89959 -4.7503712 -7.5808041 -3.810145 -2.8601645 -235.89959 0 2089100 -235.8996 -235.8996 0.12115061 0.33865661 -0.30289026 0.32768548 -235.8996 0 2089200 -235.8996 -235.8996 -0.13003693 0.22191572 -0.27796511 -0.33406141 -235.8996 0 2089300 -235.8996 -235.8996 -0.0021220107 0.0032702666 -0.01110729 0.0014709916 -235.8996 0 2089400 -235.8996 -235.8996 -2.1483975e-05 -0.00095785785 0.00075828315 0.00013512277 -235.8996 0 2089500 -235.8996 -235.8996 1.22034e-06 2.6914961e-06 1.48532e-06 -5.1579617e-07 -235.8996 0 2089600 -235.8996 -235.8996 -1.0030955e-07 -9.2268173e-08 -1.1643502e-07 -9.2225457e-08 -235.8996 0 2089700 -235.8996 -235.8996 -5.7393734e-08 5.6132204e-08 -5.7285687e-08 -1.7102772e-07 -235.8996 0 2089800 -235.8996 -235.8996 -2.4716952e-09 -3.240053e-09 -1.6474608e-09 -2.5275718e-09 -235.8996 0 2089850 -235.8996 -235.8996 -1.7523325e-09 -2.9318893e-10 -1.6914696e-09 -3.272339e-09 -235.8996 0 Loop time of 19.5338 on 1 procs for 947 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 = -235.898642455 -235.899598401 -235.899598401 Force two-norm initial, final = 0.645887 1.02878e-11 Force max component initial, final = 0.398979 7.12313e-12 Final line search alpha, max atom move = 1 7.12313e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.575 | 17.575 | 17.575 | 0.0 | 89.97 Neigh | 0.5631 | 0.5631 | 0.5631 | 0.0 | 2.88 Comm | 0.39983 | 0.39983 | 0.39983 | 0.0 | 2.05 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.10 Other | | 0.9762 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089850 -235.85625 -235.85625 43.97645 -154.39317 119.92918 166.39333 -235.85625 0 2089900 -235.85706 -235.85706 -3.338999 -8.4416882 0.4428867 -2.0181957 -235.85706 0 2090000 -235.85708 -235.85708 0.64849982 1.5419048 0.15329784 0.25029677 -235.85708 0 2090100 -235.85708 -235.85708 -0.0046233497 0.26781936 -0.33131562 0.049626216 -235.85708 0 2090200 -235.85708 -235.85708 0.18618029 0.11498709 0.00041261435 0.44314117 -235.85708 0 2090300 -235.85708 -235.85708 -0.029200306 -0.064101472 -0.048949352 0.025449905 -235.85708 0 2090400 -235.85708 -235.85708 5.2891957e-05 0.0095336942 0.0079873811 -0.017362399 -235.85708 0 2090500 -235.85708 -235.85708 5.3628462e-05 3.7810737e-05 3.3132154e-05 8.9942494e-05 -235.85708 0 2090600 -235.85708 -235.85708 3.7126406e-07 2.0769549e-05 1.1218173e-05 -3.087393e-05 -235.85708 0 2090700 -235.85708 -235.85708 7.5551936e-09 -8.798464e-09 1.0987782e-08 2.0476263e-08 -235.85708 0 2090738 -235.85708 -235.85708 -4.3192239e-10 -9.6594728e-12 -2.3869401e-10 -1.0474137e-09 -235.85708 0 Loop time of 18.2648 on 1 procs for 888 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 = -235.856254974 -235.857081215 -235.857081215 Force two-norm initial, final = 0.565955 6.23244e-12 Force max component initial, final = 0.362271 2.28025e-12 Final line search alpha, max atom move = 1 2.28025e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.48 | 16.48 | 16.48 | 0.0 | 90.23 Neigh | 0.43066 | 0.43066 | 0.43066 | 0.0 | 2.36 Comm | 0.43758 | 0.43758 | 0.43758 | 0.0 | 2.40 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.019253 | 0.019253 | 0.019253 | 0.0 | 0.11 Other | | 0.8964 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090738 -235.82144 -235.82144 35.812755 -119.84933 90.371509 136.91608 -235.82144 0 2090800 -235.82199 -235.82199 -0.40312561 -0.17792234 0.18281963 -1.2142741 -235.82199 0 2090900 -235.822 -235.822 -0.92026857 -1.2233694 -0.92251067 -0.61492558 -235.822 0 2091000 -235.822 -235.822 0.0091755499 -0.46453236 0.057844222 0.43421478 -235.822 0 2091100 -235.822 -235.822 0.66669364 0.47738037 0.31403045 1.2086701 -235.822 0 2091200 -235.822 -235.822 -0.01753601 -0.0283932 -0.015510485 -0.0087043451 -235.822 0 2091278 -235.822 -235.822 -0.0083448143 -0.018093897 -0.012102313 0.0051617663 -235.822 0 Loop time of 11.1404 on 1 procs for 540 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 = -235.821441969 -235.821996837 -235.821996837 Force two-norm initial, final = 0.448422 5.53638e-05 Force max component initial, final = 0.298125 3.94087e-05 Final line search alpha, max atom move = 1 3.94087e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.065 | 10.065 | 10.065 | 0.0 | 90.35 Neigh | 0.36478 | 0.36478 | 0.36478 | 0.0 | 3.27 Comm | 0.18851 | 0.18851 | 0.18851 | 0.0 | 1.69 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.02 Other | | 0.5197 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 2091278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091278 -235.79739 -235.79739 25.046084 -79.302415 59.169054 95.271615 -235.79739 0 2091300 -235.79763 -235.79763 -2.8847861 -1.1307625 -3.0921486 -4.4314473 -235.79763 0 2091400 -235.79766 -235.79766 1.1225657 0.048732068 1.0680035 2.2509616 -235.79766 0 2091500 -235.79766 -235.79766 0.097006766 0.13240864 -0.051512403 0.21012406 -235.79766 0 2091600 -235.79766 -235.79766 0.0019414465 -0.25091325 -0.21834151 0.4750791 -235.79766 0 2091700 -235.79766 -235.79766 -0.013192589 -0.025072595 0.032492824 -0.046997995 -235.79766 0 2091800 -235.79766 -235.79766 -0.0016447489 -0.0019601279 -0.0008283131 -0.0021458059 -235.79766 0 2091884 -235.79766 -235.79766 -1.9123561e-07 3.3543867e-07 9.4553284e-07 -1.8546783e-06 -235.79766 0 Loop time of 12.3743 on 1 procs for 606 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 = -235.797391781 -235.797659872 -235.797659872 Force two-norm initial, final = 0.303443 1.10559e-08 Force max component initial, final = 0.207466 4.03863e-09 Final line search alpha, max atom move = 1 4.03863e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.066 | 11.066 | 11.066 | 0.0 | 89.42 Neigh | 0.30369 | 0.30369 | 0.30369 | 0.0 | 2.45 Comm | 0.3799 | 0.3799 | 0.3799 | 0.0 | 3.07 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.15 Other | | 0.6068 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2091884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091884 -235.78605 -235.78605 11.530498 -36.955254 27.097847 44.448901 -235.78605 0 2091900 -235.7861 -235.7861 -1.15348 -0.16665631 -2.8003436 -0.49344001 -235.7861 0 2092000 -235.78611 -235.78611 -0.044679741 -0.053108997 -0.19441582 0.11348559 -235.78611 0 2092100 -235.78611 -235.78611 0.18258749 0.14967703 0.045165316 0.35292013 -235.78611 0 2092200 -235.78611 -235.78611 -0.024475043 -0.2789844 -0.11229314 0.31785241 -235.78611 0 2092300 -235.78611 -235.78611 0.0026086597 -0.00020715791 0.0035798535 0.0044532835 -235.78611 0 2092400 -235.78611 -235.78611 9.3559332e-06 2.3133912e-05 -2.8915486e-05 3.3849373e-05 -235.78611 0 2092500 -235.78611 -235.78611 2.2611177e-06 2.876461e-06 2.5888627e-06 1.3180295e-06 -235.78611 0 2092600 -235.78611 -235.78611 1.6139278e-08 4.5450167e-08 1.0052612e-07 -9.7558458e-08 -235.78611 0 2092700 -235.78611 -235.78611 -4.8524319e-10 3.7029585e-09 6.7083851e-10 -5.8295266e-09 -235.78611 0 2092800 -235.78611 -235.78611 -1.2753288e-09 1.0087373e-09 -2.3418053e-09 -2.4929185e-09 -235.78611 0 Loop time of 18.4567 on 1 procs for 916 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 = -235.786048633 -235.786113334 -235.786113334 Force two-norm initial, final = 0.141297 1.19175e-11 Force max component initial, final = 0.0967991 5.42888e-12 Final line search alpha, max atom move = 1 5.42888e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.787 | 16.787 | 16.787 | 0.0 | 90.96 Neigh | 0.17337 | 0.17337 | 0.17337 | 0.0 | 0.94 Comm | 0.39081 | 0.39081 | 0.39081 | 0.0 | 2.12 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.019039 | 0.019039 | 0.019039 | 0.0 | 0.10 Other | | 1.086 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 2092800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092800 -235.78824 -235.78824 -2.0169125 6.6478681 -4.4970631 -8.2015424 -235.78824 0 2092900 -235.78825 -235.78825 -0.10131677 0.12918891 -0.39850711 -0.034632101 -235.78825 0 2093000 -235.78825 -235.78825 0.06836077 0.036077665 -0.017114003 0.18611865 -235.78825 0 2093100 -235.78825 -235.78825 0.01860991 0.016002171 0.010963128 0.028864433 -235.78825 0 2093200 -235.78825 -235.78825 0.018273813 0.056382194 -0.0013899179 -0.00017083668 -235.78825 0 2093300 -235.78825 -235.78825 -4.8061336e-07 -1.6124714e-05 -1.4481467e-05 2.916434e-05 -235.78825 0 2093400 -235.78825 -235.78825 2.8055267e-08 3.6747426e-07 -2.7455548e-07 -8.7529758e-09 -235.78825 0 2093500 -235.78825 -235.78825 8.6021949e-09 1.487415e-08 -2.9500117e-08 4.0432552e-08 -235.78825 0 2093508 -235.78825 -235.78825 2.1136144e-08 1.8109403e-08 2.6999397e-08 1.8299634e-08 -235.78825 0 Loop time of 14.2642 on 1 procs for 708 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 = -235.788243216 -235.788251507 -235.788251507 Force two-norm initial, final = 0.0265765 8.14836e-11 Force max component initial, final = 0.0178615 5.88e-11 Final line search alpha, max atom move = 1 5.88e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 92.91 Neigh | 0.059456 | 0.059456 | 0.059456 | 0.0 | 0.42 Comm | 0.37577 | 0.37577 | 0.37577 | 0.0 | 2.63 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0022779 | 0.0022779 | 0.0022779 | 0.0 | 0.02 Other | | 0.5737 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093508 -235.8038 -235.8038 -16.166122 48.852335 -36.288397 -61.062305 -235.8038 0 2093600 -235.80391 -235.80391 0.17025137 0.21130951 0.099543361 0.19990125 -235.80391 0 2093700 -235.80391 -235.80391 -0.16295301 -0.41098162 -0.14283282 0.064955413 -235.80391 0 2093800 -235.80391 -235.80391 -0.055840701 0.053576864 -0.03639859 -0.18470038 -235.80391 0 2093900 -235.80391 -235.80391 -0.0046346672 -0.0053623608 0.019756013 -0.028297654 -235.80391 0 2094000 -235.80391 -235.80391 0.0001327742 4.368767e-05 0.0001715964 0.00018303853 -235.80391 0 2094100 -235.80391 -235.80391 1.7296369e-06 4.5609328e-06 3.9786261e-06 -3.3506481e-06 -235.80391 0 2094200 -235.80391 -235.80391 -3.0873799e-08 6.6030181e-07 -7.644835e-07 1.1560287e-08 -235.80391 0 2094258 -235.80391 -235.80391 -1.9458384e-09 -4.3976163e-09 4.4678963e-09 -5.9077953e-09 -235.80391 0 Loop time of 15.3398 on 1 procs for 750 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 = -235.803798738 -235.803911709 -235.803911709 Force two-norm initial, final = 0.190581 4.22134e-11 Force max component initial, final = 0.132982 1.28664e-11 Final line search alpha, max atom move = 1 1.28664e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.876 | 13.876 | 13.876 | 0.0 | 90.46 Neigh | 0.29726 | 0.29726 | 0.29726 | 0.0 | 1.94 Comm | 0.26071 | 0.26071 | 0.26071 | 0.0 | 1.70 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0024428 | 0.0024428 | 0.0024428 | 0.0 | 0.02 Other | | 0.9026 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 2094258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094258 -235.83152 -235.83152 -28.339555 89.670761 -66.791217 -107.89821 -235.83152 0 2094300 -235.83184 -235.83184 -0.92236567 -0.46519128 -1.6952549 -0.60665081 -235.83184 0 2094400 -235.83186 -235.83186 -0.3154288 1.0871999 -1.664565 -0.36892128 -235.83186 0 2094500 -235.83186 -235.83186 -0.55228965 -1.4004993 0.25268451 -0.50905414 -235.83186 0 2094600 -235.83186 -235.83186 0.58607946 0.19882676 1.0416091 0.51780253 -235.83186 0 2094700 -235.83186 -235.83186 0.053955693 0.20837357 -0.042734276 -0.0037722181 -235.83186 0 2094800 -235.83186 -235.83186 0.13677705 0.18820684 0.11429111 0.1078332 -235.83186 0 2094900 -235.83186 -235.83186 0.010639876 0.02211142 -0.026404787 0.036212996 -235.83186 0 2095000 -235.83186 -235.83186 0.004829133 0.0097863867 0.0024050962 0.0022959162 -235.83186 0 2095100 -235.83186 -235.83186 6.2156454e-06 6.3652415e-05 -0.0001065369 6.1531424e-05 -235.83186 0 2095141 -235.83186 -235.83186 -0.00022573231 -0.00022960485 -0.00026906596 -0.00017852613 -235.83186 0 Loop time of 17.9319 on 1 procs for 883 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 = -235.831515606 -235.831862538 -235.831862538 Force two-norm initial, final = 0.343151 8.84391e-07 Force max component initial, final = 0.234972 5.85959e-07 Final line search alpha, max atom move = 1 5.85959e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.103 | 16.103 | 16.103 | 0.0 | 89.80 Neigh | 0.32994 | 0.32994 | 0.32994 | 0.0 | 1.84 Comm | 0.42783 | 0.42783 | 0.42783 | 0.0 | 2.39 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.018872 | 0.018872 | 0.018872 | 0.0 | 0.11 Other | | 1.052 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 2095141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095141 -235.86906 -235.86906 -38.177854 125.96651 -96.111534 -144.38853 -235.86906 0 2095200 -235.86967 -235.86967 -0.093657365 1.3847069 -1.8503982 0.18471912 -235.86967 0 2095300 -235.86969 -235.86969 -0.3078091 -0.38122389 -0.40951918 -0.13268423 -235.86969 0 2095400 -235.86969 -235.86969 -0.47665373 -0.43793517 -0.60857996 -0.38344607 -235.86969 0 2095500 -235.86969 -235.86969 0.060015489 0.1523109 0.0011893322 0.026546235 -235.86969 0 2095600 -235.86969 -235.86969 0.00022132028 0.0318907 0.0010460675 -0.032272806 -235.86969 0 2095700 -235.86969 -235.86969 -0.0019497394 -0.004250564 -0.0037285833 0.0021299292 -235.86969 0 2095800 -235.86969 -235.86969 0.0022518954 0.0015114579 0.0030743417 0.0021698867 -235.86969 0 2095900 -235.86969 -235.86969 1.8017467e-05 -0.0011692635 0.00097634836 0.00024696758 -235.86969 0 2096000 -235.86969 -235.86969 -1.2667015e-08 -1.0496856e-08 -1.1897907e-08 -1.5606282e-08 -235.86969 0 2096084 -235.86969 -235.86969 -1.0382577e-09 -2.19746e-09 1.2780825e-09 -2.1953955e-09 -235.86969 0 Loop time of 19.4346 on 1 procs for 943 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 = -235.869057741 -235.869690407 -235.869690407 Force two-norm initial, final = 0.473021 1.20993e-11 Force max component initial, final = 0.314415 4.78372e-12 Final line search alpha, max atom move = 1 4.78372e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.658 | 17.658 | 17.658 | 0.0 | 90.86 Neigh | 0.40214 | 0.40214 | 0.40214 | 0.0 | 2.07 Comm | 0.25473 | 0.25473 | 0.25473 | 0.0 | 1.31 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0030863 | 0.0030863 | 0.0030863 | 0.0 | 0.02 Other | | 1.116 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2096084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096084 -235.91277 -235.91277 -43.800374 158.59445 -123.55736 -166.43822 -235.91277 0 2096100 -235.9135 -235.9135 -1.9961134 -13.880395 8.0580786 -0.166024 -235.9135 0 2096200 -235.91363 -235.91363 1.3040747 2.5231147 0.75431283 0.63479664 -235.91363 0 2096300 -235.91364 -235.91364 -1.2436728 -0.68396136 -3.1756095 0.12855253 -235.91364 0 2096400 -235.91364 -235.91364 0.016631718 -0.14711514 -0.23457187 0.43158216 -235.91364 0 2096500 -235.91364 -235.91364 -0.48244824 -0.13469145 -0.97553053 -0.33712274 -235.91364 0 2096600 -235.91364 -235.91364 0.028730159 0.048560296 0.15208139 -0.11445121 -235.91364 0 2096700 -235.91364 -235.91364 0.13557745 0.1263415 0.055209207 0.22518164 -235.91364 0 2096800 -235.91364 -235.91364 0.053237786 0.038373975 0.10335665 0.017982732 -235.91364 0 2096900 -235.91364 -235.91364 7.0020975e-05 -0.00039034555 0.00043369183 0.00016671665 -235.91364 0 2097000 -235.91364 -235.91364 2.6234991e-05 2.3639542e-05 5.9251743e-06 4.9140256e-05 -235.91364 0 2097100 -235.91364 -235.91364 -9.2735595e-09 3.3571854e-08 -2.5156385e-08 -3.6236147e-08 -235.91364 0 2097111 -235.91364 -235.91364 -2.5905264e-08 -2.6495076e-08 2.891155e-09 -5.4111871e-08 -235.91364 0 Loop time of 21.2859 on 1 procs for 1027 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 = -235.91277447 -235.913637649 -235.913637649 Force two-norm initial, final = 0.575116 1.34186e-10 Force max component initial, final = 0.362395 1.1783e-10 Final line search alpha, max atom move = 1 1.1783e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.047 | 19.047 | 19.047 | 0.0 | 89.48 Neigh | 0.686 | 0.686 | 0.686 | 0.0 | 3.22 Comm | 0.48167 | 0.48167 | 0.48167 | 0.0 | 2.26 Output | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.00 Modify | 0.0034473 | 0.0034473 | 0.0034473 | 0.0 | 0.02 Other | | 1.067 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 2097111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097111 -235.9575 -235.9575 -44.22215 183.5354 -147.89394 -168.30791 -235.9575 0 2097200 -235.95841 -235.95841 0.38028421 9.5945997 -4.2646583 -4.1890888 -235.95841 0 2097300 -235.95842 -235.95842 -0.72416874 -1.2088985 -3.1637222 2.2001145 -235.95842 0 2097400 -235.95843 -235.95843 -0.1264837 0.53550974 -1.1143062 0.1993453 -235.95843 0 2097500 -235.95843 -235.95843 0.53758601 0.76745607 0.6846739 0.16062806 -235.95843 0 2097600 -235.95843 -235.95843 -0.14647073 -0.32580249 0.081672423 -0.19528211 -235.95843 0 2097700 -235.95843 -235.95843 -0.011387996 0.024416562 -0.064476247 0.0058956985 -235.95843 0 2097800 -235.95843 -235.95843 -0.034530237 -0.0034700318 -0.078942822 -0.021177857 -235.95843 0 2097900 -235.95843 -235.95843 0.0018451192 0.0027092019 0.0058574026 -0.0030312468 -235.95843 0 2098000 -235.95843 -235.95843 7.8687769e-07 -2.1861385e-06 1.4114129e-06 3.1353587e-06 -235.95843 0 2098100 -235.95843 -235.95843 1.5747224e-07 1.1438453e-07 2.753676e-07 8.2664589e-08 -235.95843 0 2098151 -235.95843 -235.95843 -7.0715227e-09 -1.5887694e-08 1.3536873e-08 -1.8863747e-08 -235.95843 0 Loop time of 21.347 on 1 procs for 1040 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 = -235.957501479 -235.958426702 -235.958426702 Force two-norm initial, final = 0.636935 6.56233e-11 Force max component initial, final = 0.399578 4.10721e-11 Final line search alpha, max atom move = 1 4.10721e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 89.60 Neigh | 0.55382 | 0.55382 | 0.55382 | 0.0 | 2.59 Comm | 0.5186 | 0.5186 | 0.5186 | 0.0 | 2.43 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.035679 | 0.035679 | 0.035679 | 0.0 | 0.17 Other | | 1.111 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 2098151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098151 -235.99657 -235.99657 -38.485836 198.93259 -167.92152 -146.46858 -235.99657 0 2098200 -235.9973 -235.9973 -3.4703603 -5.5337461 -1.4554609 -3.4218738 -235.9973 0 2098300 -235.99733 -235.99733 -0.57885324 1.4959723 -1.6715162 -1.5610158 -235.99733 0 2098400 -235.99733 -235.99733 0.18451706 -1.0324482 0.23258287 1.3534165 -235.99733 0 2098500 -235.99733 -235.99733 -0.034730333 -0.33873775 0.15152377 0.083022981 -235.99733 0 2098600 -235.99733 -235.99733 0.0034908959 -0.12987444 -0.1743335 0.31468062 -235.99733 0 2098700 -235.99733 -235.99733 -0.096641205 -0.078408887 -0.099620822 -0.1118939 -235.99733 0 2098800 -235.99733 -235.99733 0.03830993 0.08028109 0.062196687 -0.027547985 -235.99733 0 2098900 -235.99733 -235.99733 -0.012675828 -0.02093163 0.01973237 -0.036828225 -235.99733 0 2099000 -235.99733 -235.99733 0.0064045915 0.0069067351 0.0037335396 0.0085735 -235.99733 0 2099100 -235.99733 -235.99733 -0.0023302301 -0.004497246 0.00031190322 -0.0028053474 -235.99733 0 2099200 -235.99733 -235.99733 9.9454555e-05 -0.00029235852 -0.00031966916 0.00091039134 -235.99733 0 2099300 -235.99733 -235.99733 -2.6429024e-09 2.3372123e-08 3.9775565e-10 -3.1698586e-08 -235.99733 0 2099400 -235.99733 -235.99733 8.061153e-10 8.6223481e-09 1.554999e-09 -7.7590012e-09 -235.99733 0 2099500 -235.99733 -235.99733 -2.0957733e-09 -5.3483754e-09 2.9511629e-09 -3.8901074e-09 -235.99733 0 2099512 -235.99733 -235.99733 3.9465746e-09 5.6325163e-09 2.6564942e-09 3.5507134e-09 -235.99733 0 Loop time of 27.7316 on 1 procs for 1361 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 = -235.996572584 -235.997329911 -235.997329911 Force two-norm initial, final = 0.654953 1.62942e-11 Force max component initial, final = 0.433052 1.22558e-11 Final line search alpha, max atom move = 1 1.22558e-11 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.937 | 24.937 | 24.937 | 0.0 | 89.92 Neigh | 0.58701 | 0.58701 | 0.58701 | 0.0 | 2.12 Comm | 0.61414 | 0.61414 | 0.61414 | 0.0 | 2.21 Output | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.00 Modify | 0.0048184 | 0.0048184 | 0.0048184 | 0.0 | 0.02 Other | | 1.588 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 2099512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099512 -236.02215 -236.02215 -24.197747 202.28766 -181.53689 -93.344019 -236.02215 0 2099600 -236.02256 -236.02256 -0.46764986 -0.44112766 -0.6366188 -0.32520311 -236.02256 0 2099700 -236.02257 -236.02257 0.32648205 0.53854207 0.26255547 0.17834861 -236.02257 0 2099800 -236.02257 -236.02257 -0.027028938 0.50619209 -0.62244173 0.035162826 -236.02257 0 2099900 -236.02257 -236.02257 0.11291492 0.11069209 -0.14029081 0.36834349 -236.02257 0 2100000 -236.02257 -236.02257 -0.026491093 0.12936251 -0.014508045 -0.19432775 -236.02257 0 2100100 -236.02257 -236.02257 -0.0045371479 -0.0060040937 -0.0047803874 -0.0028269625 -236.02257 0 2100200 -236.02257 -236.02257 -0.0034165068 -0.003849252 -0.0060734022 -0.00032686633 -236.02257 0 2100266 -236.02257 -236.02257 1.5699352e-06 2.0301265e-05 -1.075564e-05 -4.8358191e-06 -236.02257 0 Loop time of 15.1169 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.022146597 -236.022565563 -236.022565563 Force two-norm initial, final = 0.627688 1.73206e-07 Force max component initial, final = 0.440315 4.41704e-08 Final line search alpha, max atom move = 1 4.41704e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.57 | 13.57 | 13.57 | 0.0 | 89.77 Neigh | 0.30983 | 0.30983 | 0.30983 | 0.0 | 2.05 Comm | 0.33074 | 0.33074 | 0.33074 | 0.0 | 2.19 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 0.02 Other | | 0.9032 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 2100266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100266 -236.02614 -236.02614 -3.4597057 190.86705 -187.36037 -13.885789 -236.02614 0 2100300 -236.02631 -236.02631 -2.1015597 -2.010508 -1.374307 -2.919864 -236.02631 0 2100400 -236.02631 -236.02631 -0.11643305 0.29141807 -1.5373036 0.89658637 -236.02631 0 2100500 -236.02631 -236.02631 -0.33200663 -0.19051528 -0.88690327 0.081398655 -236.02631 0 2100600 -236.02631 -236.02631 0.16902536 0.33788213 0.22614578 -0.056951825 -236.02631 0 2100700 -236.02631 -236.02631 0.0052585096 0.010180208 0.010348268 -0.0047529468 -236.02631 0 2100800 -236.02631 -236.02631 7.7527532e-06 -0.00031931655 9.0736831e-05 0.00025183798 -236.02631 0 2100885 -236.02631 -236.02631 -3.1810448e-05 -3.3494109e-05 -3.8843766e-05 -2.3093469e-05 -236.02631 0 Loop time of 12.3823 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.026138442 -236.026310757 -236.026310757 Force two-norm initial, final = 0.583152 1.31679e-07 Force max component initial, final = 0.415432 8.45733e-08 Final line search alpha, max atom move = 1 8.45733e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.187 | 11.187 | 11.187 | 0.0 | 90.35 Neigh | 0.15479 | 0.15479 | 0.15479 | 0.0 | 1.25 Comm | 0.37021 | 0.37021 | 0.37021 | 0.0 | 2.99 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.018224 | 0.018224 | 0.018224 | 0.0 | 0.15 Other | | 0.6518 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2100885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100885 -236.00188 -236.00188 24.181834 164.49523 -184.45634 92.50661 -236.00188 0 2100900 -236.00222 -236.00222 18.265201 34.743799 46.329655 -26.27785 -236.00222 0 2101000 -236.00227 -236.00227 1.856806 -3.5766791 8.2415156 0.9055815 -236.00227 0 2101100 -236.00227 -236.00227 0.10448647 0.43908058 -1.0976302 0.97200908 -236.00227 0 2101200 -236.00227 -236.00227 -1.0393058 -1.409876 -1.0687915 -0.63924998 -236.00227 0 2101300 -236.00227 -236.00227 -0.036415682 0.61793448 -0.93757849 0.21039696 -236.00227 0 2101400 -236.00227 -236.00227 -0.060162168 -0.11282325 -0.10095673 0.033293475 -236.00227 0 2101500 -236.00227 -236.00227 0.013131687 0.019955949 0.010628223 0.0088108879 -236.00227 0 2101580 -236.00227 -236.00227 -0.019729924 -0.054301388 -0.0073512954 0.0024629101 -236.00227 0 Loop time of 14.2617 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.001878468 -236.002271045 -236.002271045 Force two-norm initial, final = 0.576818 0.000126686 Force max component initial, final = 0.40147 0.000118161 Final line search alpha, max atom move = 1 0.000118161 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.552 | 12.552 | 12.552 | 0.0 | 88.01 Neigh | 0.49178 | 0.49178 | 0.49178 | 0.0 | 3.45 Comm | 0.39852 | 0.39852 | 0.39852 | 0.0 | 2.79 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.002187 | 0.002187 | 0.002187 | 0.0 | 0.02 Other | | 0.8169 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 2101580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101580 -235.94595 -235.94595 55.575385 124.10644 -172.5552 215.17491 -235.94595 0 2101600 -235.9472 -235.9472 3.7259448 5.617048 0.9241413 4.6366452 -235.9472 0 2101700 -235.94737 -235.94737 0.3536947 0.43488256 0.64938525 -0.023183705 -235.94737 0 2101800 -235.94738 -235.94738 0.069525499 0.035549384 0.093735625 0.079291489 -235.94738 0 2101900 -235.94738 -235.94738 0.51664699 0.81482299 0.27922935 0.45588863 -235.94738 0 2102000 -235.94738 -235.94738 0.19652048 0.089230768 0.098503201 0.40182748 -235.94738 0 2102100 -235.94738 -235.94738 -0.00026367592 -0.0036272634 -0.0053886763 0.008224912 -235.94738 0 2102200 -235.94738 -235.94738 0.0033766575 0.005527333 0.0026085053 0.0019941344 -235.94738 0 2102258 -235.94738 -235.94738 -0.0039231815 -0.001540832 -0.0052484729 -0.0049802396 -235.94738 0 Loop time of 14.0299 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.945952155 -235.947379053 -235.947379053 Force two-norm initial, final = 0.668745 1.87824e-05 Force max component initial, final = 0.468355 1.14287e-05 Final line search alpha, max atom move = 1 1.14287e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.354 | 12.354 | 12.354 | 0.0 | 88.06 Neigh | 0.56633 | 0.56633 | 0.56633 | 0.0 | 4.04 Comm | 0.34131 | 0.34131 | 0.34131 | 0.0 | 2.43 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 0.02 Other | | 0.7655 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102258 -235.85956 -235.85956 87.1278 74.815746 -153.57216 340.13981 -235.85956 0 2102300 -235.86263 -235.86263 0.10277072 11.64507 -6.1441664 -5.1925912 -235.86263 0 2102400 -235.86279 -235.86279 0.77523094 -0.67845346 5.8273709 -2.8232246 -235.86279 0 2102500 -235.86281 -235.86281 0.9795927 -2.500347 3.2170212 2.2221039 -235.86281 0 2102600 -235.86281 -235.86281 -0.08537498 0.11049017 -0.19594335 -0.17067175 -235.86281 0 2102700 -235.86281 -235.86281 -0.039822884 -0.021318839 -0.09312314 -0.005026672 -235.86281 0 2102800 -235.86281 -235.86281 0.067279168 -0.070812305 0.078333847 0.19431596 -235.86281 0 2102900 -235.86281 -235.86281 -0.077068535 -0.065772534 -0.12256184 -0.042871232 -235.86281 0 2103000 -235.86281 -235.86281 -0.0020051018 -0.0044986573 -5.7351546e-05 -0.0014592964 -235.86281 0 2103100 -235.86281 -235.86281 1.1775076e-06 -1.2981218e-06 4.3438691e-08 4.787206e-06 -235.86281 0 2103152 -235.86281 -235.86281 2.1337222e-07 3.9043732e-07 3.2707056e-07 -7.7391211e-08 -235.86281 0 Loop time of 18.7212 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.859564577 -235.862813476 -235.862813476 Force two-norm initial, final = 0.848553 1.12346e-09 Force max component initial, final = 0.740453 8.50075e-10 Final line search alpha, max atom move = 1 8.50075e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 85.81 Neigh | 1.1208 | 1.1208 | 1.1208 | 0.0 | 5.99 Comm | 0.44677 | 0.44677 | 0.44677 | 0.0 | 2.39 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.019075 | 0.019075 | 0.019075 | 0.0 | 0.10 Other | | 1.07 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 142 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 : 2103152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103152 -235.74824 -235.74824 113.98317 21.390393 -130.46744 451.02655 -235.74824 0 2103200 -235.75336 -235.75336 -18.083791 -34.738402 -13.883435 -5.6295355 -235.75336 0 2103300 -235.75364 -235.75364 0.59817431 2.4809279 -4.6844586 3.9980536 -235.75364 0 2103400 -235.75366 -235.75366 -0.63856808 -0.77163736 -0.042290948 -1.1017759 -235.75366 0 2103500 -235.75366 -235.75366 -0.43254115 0.024091771 -1.03719 -0.28452527 -235.75366 0 2103600 -235.75366 -235.75366 -0.032704608 -0.17414763 0.082396957 -0.00636315 -235.75366 0 2103700 -235.75366 -235.75366 0.03564735 0.026885226 -0.043650783 0.12370761 -235.75366 0 2103800 -235.75366 -235.75366 -0.052315828 -0.051575572 -0.03133376 -0.074038151 -235.75366 0 2103900 -235.75366 -235.75366 0.0086055551 0.018166448 -0.0024624114 0.010112629 -235.75366 0 2104000 -235.75366 -235.75366 2.4943257e-06 2.8727733e-07 -2.7744994e-05 3.4940694e-05 -235.75366 0 2104033 -235.75366 -235.75366 -5.9238451e-07 -5.8441792e-08 -6.8844428e-07 -1.0302674e-06 -235.75366 0 Loop time of 18.493 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.748237995 -235.753662355 -235.753662355 Force two-norm initial, final = 1.05106 2.31705e-08 Force max component initial, final = 0.982047 4.70387e-09 Final line search alpha, max atom move = 1 4.70387e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.026 | 16.026 | 16.026 | 0.0 | 86.66 Neigh | 1.1091 | 1.1091 | 1.1091 | 0.0 | 6.00 Comm | 0.46236 | 0.46236 | 0.46236 | 0.0 | 2.50 Output | 0.016767 | 0.016767 | 0.016767 | 0.0 | 0.09 Modify | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.01 Other | | 0.8764 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 158 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 : 2104033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104033 -235.62025 -235.62025 134.06983 -27.811487 -105.50191 535.52288 -235.62025 0 2104100 -235.6273 -235.6273 12.982058 -10.684051 26.195967 23.434257 -235.6273 0 2104200 -235.62757 -235.62757 0.41909857 0.31967332 0.72310284 0.21451956 -235.62757 0 2104300 -235.62757 -235.62757 -0.096490871 -0.02753401 -0.14333178 -0.11860683 -235.62757 0 2104400 -235.62757 -235.62757 0.053649775 0.66581005 -0.76402286 0.25916214 -235.62757 0 2104500 -235.62757 -235.62757 -0.030823 -0.068210337 0.038141278 -0.062399941 -235.62757 0 2104600 -235.62757 -235.62757 0.0020572074 0.008289472 -0.01430639 0.01218854 -235.62757 0 2104700 -235.62757 -235.62757 -0.0090455723 0.028742596 -0.031052004 -0.024827309 -235.62757 0 2104785 -235.62757 -235.62757 0.000126502 0.00016335804 0.00039724373 -0.00018109576 -235.62757 0 Loop time of 15.5036 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.620247529 -235.627568468 -235.627568468 Force two-norm initial, final = 1.22307 1.38025e-06 Force max component initial, final = 1.16635 8.65544e-07 Final line search alpha, max atom move = 1 8.65544e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.762 | 13.762 | 13.762 | 0.0 | 88.77 Neigh | 0.62015 | 0.62015 | 0.62015 | 0.0 | 4.00 Comm | 0.33956 | 0.33956 | 0.33956 | 0.0 | 2.19 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0022714 | 0.0022714 | 0.0022714 | 0.0 | 0.01 Other | | 0.7788 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 94 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 : 2104785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104785 -235.4844 -235.4844 145.50655 -67.755215 -83.045624 587.32047 -235.4844 0 2104800 -235.49148 -235.49148 0.61316337 1.8462059 -14.531382 14.524666 -235.49148 0 2104900 -235.49282 -235.49282 6.7077323 17.467069 3.8268239 -1.1706961 -235.49282 0 2105000 -235.49288 -235.49288 1.8482552 2.1368545 0.98944198 2.4184692 -235.49288 0 2105100 -235.49288 -235.49288 0.27733912 0.34765805 0.82805692 -0.34369762 -235.49288 0 2105200 -235.49288 -235.49288 0.24720077 -0.084225742 -0.012408778 0.83823684 -235.49288 0 2105300 -235.49288 -235.49288 0.00099688586 -0.1305532 -0.01403397 0.14757783 -235.49288 0 2105400 -235.49288 -235.49288 0.0088282252 0.1094368 0.022305247 -0.10525737 -235.49288 0 2105500 -235.49288 -235.49288 0.64856658 0.69506839 0.49028023 0.76035113 -235.49288 0 2105600 -235.49288 -235.49288 -0.013346608 1.2465931e-05 -0.0087077929 -0.031344497 -235.49288 0 2105700 -235.49288 -235.49288 0.026733122 0.040069939 0.031674399 0.0084550276 -235.49288 0 2105800 -235.49288 -235.49288 0.0019073086 -0.00032018857 -0.0079396591 0.013981774 -235.49288 0 2105835 -235.49288 -235.49288 0.00032062899 3.5233782e-05 0.00148786 -0.00056120677 -235.49288 0 Loop time of 22.1557 on 1 procs for 1050 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.484398766 -235.492882927 -235.492882927 Force two-norm initial, final = 1.33585 3.76673e-06 Force max component initial, final = 1.2796 3.24292e-06 Final line search alpha, max atom move = 1 3.24292e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.118 | 19.118 | 19.118 | 0.0 | 86.29 Neigh | 1.3505 | 1.3505 | 1.3505 | 0.0 | 6.10 Comm | 0.45315 | 0.45315 | 0.45315 | 0.0 | 2.05 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Modify | 0.019839 | 0.019839 | 0.019839 | 0.0 | 0.09 Other | | 1.214 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2105835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105835 -235.34852 -235.34852 148.20643 -96.237946 -63.321841 604.17908 -235.34852 0 2105900 -235.35691 -235.35691 -5.3464527 -13.454011 0.33847579 -2.9238231 -235.35691 0 2106000 -235.35724 -235.35724 4.8726615 1.9767109 1.6763952 10.964878 -235.35724 0 2106100 -235.35724 -235.35724 -0.91794519 -2.0100602 -0.08714403 -0.65663133 -235.35724 0 2106200 -235.35724 -235.35724 -0.21581779 -0.5433909 -0.18250966 0.078447192 -235.35724 0 2106300 -235.35724 -235.35724 -0.058286627 -0.16812208 0.16705584 -0.17379364 -235.35724 0 2106400 -235.35724 -235.35724 -0.072978391 -0.31343259 -0.11664671 0.21114413 -235.35724 0 2106500 -235.35724 -235.35724 -0.0316689 -0.10606949 0.16612295 -0.15506016 -235.35724 0 2106600 -235.35724 -235.35724 -0.012086718 0.12081165 0.19722442 -0.35429622 -235.35724 0 2106700 -235.35724 -235.35724 -0.0040029262 -0.14654367 0.047509294 0.087025595 -235.35724 0 2106800 -235.35724 -235.35724 0.035671085 0.023995438 0.064874675 0.018143142 -235.35724 0 2106900 -235.35724 -235.35724 2.3481696e-05 0.0036057623 -0.0039031867 0.00036786954 -235.35724 0 2107000 -235.35724 -235.35724 8.0224186e-05 -0.00037516299 -0.0013717404 0.0019875759 -235.35724 0 2107100 -235.35724 -235.35724 6.8568825e-07 -2.717527e-05 2.1426607e-05 7.8057276e-06 -235.35724 0 2107200 -235.35724 -235.35724 -1.5734641e-08 -1.6214111e-08 -2.1874804e-08 -9.1150084e-09 -235.35724 0 2107300 -235.35724 -235.35724 4.8670102e-09 5.3563234e-09 -3.8007653e-09 1.3045473e-08 -235.35724 0 2107322 -235.35724 -235.35724 7.8744362e-10 2.8737623e-09 3.3278127e-10 -8.4421267e-10 -235.35724 0 Loop time of 30.4628 on 1 procs for 1487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348519853 -235.357243449 -235.357243449 Force two-norm initial, final = 1.37581 7.09727e-12 Force max component initial, final = 1.31684 6.26736e-12 Final line search alpha, max atom move = 1 6.26736e-12 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.322 | 27.322 | 27.322 | 0.0 | 89.69 Neigh | 1.0119 | 1.0119 | 1.0119 | 0.0 | 3.32 Comm | 0.72809 | 0.72809 | 0.72809 | 0.0 | 2.39 Output | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.00 Modify | 0.037388 | 0.037388 | 0.037388 | 0.0 | 0.12 Other | | 1.362 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 148 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 : 2107322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107322 -235.2187 -235.2187 144.66744 -112.77471 -46.82535 593.60237 -235.2187 0 2107400 -235.22672 -235.22672 -7.7446705 -9.3532467 -5.4266961 -8.4540686 -235.22672 0 2107500 -235.22686 -235.22686 6.046224 5.3387546 0.95907388 11.840844 -235.22686 0 2107600 -235.22687 -235.22687 -1.1755087 -2.1835423 -2.268097 0.92511328 -235.22687 0 2107700 -235.22687 -235.22687 0.28751368 0.012133202 -0.020848777 0.87125661 -235.22687 0 2107800 -235.22687 -235.22687 0.046698424 0.076064875 0.068630633 -0.0046002375 -235.22687 0 2107900 -235.22687 -235.22687 0.014956912 -0.0021869677 -2.911123e-05 0.047086815 -235.22687 0 2108000 -235.22687 -235.22687 0.00037975963 0.0011334463 0.00039146667 -0.00038563403 -235.22687 0 2108100 -235.22687 -235.22687 6.0488272e-06 -0.00016385446 0.00019154052 -9.5395795e-06 -235.22687 0 2108200 -235.22687 -235.22687 -1.1240459e-08 -1.5602154e-08 -8.8457432e-09 -9.27348e-09 -235.22687 0 2108205 -235.22687 -235.22687 -9.7251247e-10 -9.3880589e-10 -7.1775779e-10 -1.2609737e-09 -235.22687 0 Loop time of 18.8913 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.218695065 -235.226871122 -235.226871122 Force two-norm initial, final = 1.35496 9.50448e-12 Force max component initial, final = 1.29432 2.74909e-12 Final line search alpha, max atom move = 1 2.74909e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.033 | 16.033 | 16.033 | 0.0 | 84.87 Neigh | 1.3111 | 1.3111 | 1.3111 | 0.0 | 6.94 Comm | 0.38653 | 0.38653 | 0.38653 | 0.0 | 2.05 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.019345 | 0.019345 | 0.019345 | 0.0 | 0.10 Other | | 1.14 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2108205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108205 -235.0993 -235.0993 135.13528 -118.56862 -34.300086 558.27453 -235.0993 0 2108300 -235.10623 -235.10623 -24.09611 -38.395968 -29.173247 -4.7191155 -235.10623 0 2108400 -235.10638 -235.10638 1.1505 1.0471678 1.4300666 0.9742656 -235.10638 0 2108500 -235.10639 -235.10639 -0.16381529 -0.22956379 0.21944536 -0.48132743 -235.10639 0 2108600 -235.10639 -235.10639 0.35943701 0.59616408 0.17923002 0.30291694 -235.10639 0 2108700 -235.10639 -235.10639 0.0010662225 -0.002332172 -0.0084646661 0.013995506 -235.10639 0 2108800 -235.10639 -235.10639 0.0010876096 -0.00095993012 -0.0064379345 0.010660693 -235.10639 0 2108900 -235.10639 -235.10639 0.00032535999 0.0002157665 0.00041663272 0.00034368076 -235.10639 0 2109000 -235.10639 -235.10639 8.3442646e-09 -2.6929044e-07 2.6671883e-07 2.7604404e-08 -235.10639 0 2109100 -235.10639 -235.10639 -1.0299802e-09 -6.664151e-10 -1.220236e-09 -1.2032895e-09 -235.10639 0 2109135 -235.10639 -235.10639 -3.8826927e-10 -1.5470251e-09 2.7610475e-10 1.0611251e-10 -235.10639 0 Loop time of 19.4734 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.099303306 -235.106386245 -235.106386245 Force two-norm initial, final = 1.27785 5.92065e-12 Force max component initial, final = 1.21779 3.37657e-12 Final line search alpha, max atom move = 1 3.37657e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.623 | 16.623 | 16.623 | 0.0 | 85.36 Neigh | 1.1664 | 1.1664 | 1.1664 | 0.0 | 5.99 Comm | 0.37809 | 0.37809 | 0.37809 | 0.0 | 1.94 Output | 0.016758 | 0.016758 | 0.016758 | 0.0 | 0.09 Modify | 0.0029891 | 0.0029891 | 0.0029891 | 0.0 | 0.02 Other | | 1.287 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109135 -234.99329 -234.99329 121.41366 -115.61407 -24.777384 504.63244 -234.99329 0 2109200 -234.99888 -234.99888 2.0020432 -3.85077 -5.1697255 15.026625 -234.99888 0 2109300 -234.99899 -234.99899 -0.20110861 -1.2267369 -0.18567441 0.80908549 -234.99899 0 2109400 -234.999 -234.999 0.43854684 0.026444409 0.74991445 0.53928166 -234.999 0 2109500 -234.999 -234.999 -0.20104028 -0.13374259 -0.45313972 -0.01623853 -234.999 0 2109600 -234.999 -234.999 0.2949432 0.060700573 0.47593946 0.34818957 -234.999 0 2109700 -234.999 -234.999 -0.0015082201 -0.026096369 0.0031401866 0.018431522 -234.999 0 2109800 -234.999 -234.999 -0.0047135664 -0.0037283342 3.9078635e-05 -0.010451444 -234.999 0 2109856 -234.999 -234.999 0.00054013779 -0.005735008 0.010668322 -0.0033129006 -234.999 0 Loop time of 14.8551 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.99329331 -234.998998007 -234.998998007 Force two-norm initial, final = 1.15803 3.01654e-05 Force max component initial, final = 1.10122 2.32877e-05 Final line search alpha, max atom move = 1 2.32877e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.151 | 13.151 | 13.151 | 0.0 | 88.53 Neigh | 0.69296 | 0.69296 | 0.69296 | 0.0 | 4.66 Comm | 0.23176 | 0.23176 | 0.23176 | 0.0 | 1.56 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 0.01 Other | | 0.7768 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 2109856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109856 -234.90252 -234.90252 105.32656 -105.42288 -17.041277 438.44384 -234.90252 0 2109900 -234.90659 -234.90659 -13.924104 -3.3422578 -18.024226 -20.405829 -234.90659 0 2110000 -234.90678 -234.90678 0.99389685 -0.14160094 1.6527349 1.4705566 -234.90678 0 2110100 -234.90678 -234.90678 -0.16975241 -0.11274978 -0.13484973 -0.26165773 -234.90678 0 2110200 -234.90678 -234.90678 -0.090817718 -0.039126325 -0.11053302 -0.12279381 -234.90678 0 2110300 -234.90678 -234.90678 0.12427521 0.16589337 0.12510586 0.081826384 -234.90678 0 2110400 -234.90678 -234.90678 0.012236117 0.016335924 0.0076393537 0.012733074 -234.90678 0 2110500 -234.90678 -234.90678 0.010177623 0.00024674518 0.0014190397 0.028867083 -234.90678 0 2110600 -234.90678 -234.90678 3.8977025e-05 -6.5553983e-06 3.7923043e-05 8.556343e-05 -234.90678 0 2110639 -234.90678 -234.90678 -2.9935603e-05 -3.1019023e-05 -3.0580465e-05 -2.8207323e-05 -234.90678 0 Loop time of 16.0833 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.902517218 -234.906780457 -234.906780457 Force two-norm initial, final = 1.00801 1.54598e-07 Force max component initial, final = 0.957141 6.7747e-08 Final line search alpha, max atom move = 1 6.7747e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 87.18 Neigh | 0.74288 | 0.74288 | 0.74288 | 0.0 | 4.62 Comm | 0.42196 | 0.42196 | 0.42196 | 0.0 | 2.62 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0024066 | 0.0024066 | 0.0024066 | 0.0 | 0.01 Other | | 0.8938 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2110639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110639 -234.82804 -234.82804 86.507591 -91.400425 -11.759031 362.68223 -234.82804 0 2110700 -234.83085 -234.83085 2.8274483 8.0687087 -3.6024468 4.0160832 -234.83085 0 2110800 -234.83094 -234.83094 0.54180678 2.4257145 1.5189042 -2.3191984 -234.83094 0 2110900 -234.83094 -234.83094 -0.10577852 0.41481136 0.16294096 -0.89508789 -234.83094 0 2111000 -234.83094 -234.83094 0.81771636 0.47792917 -1.4428019 3.4180218 -234.83094 0 2111100 -234.83094 -234.83094 0.11035732 0.28927236 0.084335728 -0.042536124 -234.83094 0 2111200 -234.83094 -234.83094 0.0017093174 0.0012867435 0.002120392 0.0017208168 -234.83094 0 2111300 -234.83094 -234.83094 -0.00017126976 -0.0002677961 -0.00012774372 -0.00011826947 -234.83094 0 2111400 -234.83094 -234.83094 1.5595443e-05 1.5680346e-05 1.5832728e-05 1.5273256e-05 -234.83094 0 2111500 -234.83094 -234.83094 -1.0221551e-09 -2.4266186e-09 -2.6918815e-09 2.0520348e-09 -234.83094 0 2111588 -234.83094 -234.83094 6.4549301e-10 4.2968861e-10 1.2032241e-09 3.035663e-10 -234.83094 0 Loop time of 19.3198 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.828036847 -234.830943955 -234.830943955 Force two-norm initial, final = 0.835793 8.28983e-12 Force max component initial, final = 0.792013 2.62814e-12 Final line search alpha, max atom move = 1 2.62814e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.023 | 17.023 | 17.023 | 0.0 | 88.11 Neigh | 0.70947 | 0.70947 | 0.70947 | 0.0 | 3.67 Comm | 0.49574 | 0.49574 | 0.49574 | 0.0 | 2.57 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.11 Modify | 0.0031521 | 0.0031521 | 0.0031521 | 0.0 | 0.02 Other | | 1.067 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 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 : 2111588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111588 -234.77043 -234.77043 66.969345 -72.875765 -7.507605 281.29141 -234.77043 0 2111600 -234.77183 -234.77183 18.905512 20.187471 1.4772844 35.051781 -234.77183 0 2111700 -234.77218 -234.77218 -0.94617533 3.0580993 -4.6012566 -1.2953687 -234.77218 0 2111800 -234.77219 -234.77219 0.56773068 0.49130635 0.457603 0.75428269 -234.77219 0 2111900 -234.77219 -234.77219 0.69269438 0.99554514 0.94985954 0.13267847 -234.77219 0 2112000 -234.77219 -234.77219 -0.06103058 -0.060679132 -0.082520884 -0.039891724 -234.77219 0 2112100 -234.77219 -234.77219 -0.0058732761 -0.010254668 -0.0055820802 -0.0017830799 -234.77219 0 2112200 -234.77219 -234.77219 -0.0010161613 -0.0017160164 -0.0011576518 -0.00017481567 -234.77219 0 2112300 -234.77219 -234.77219 8.3764972e-05 8.2891883e-05 8.2961127e-05 8.5441906e-05 -234.77219 0 2112400 -234.77219 -234.77219 7.5190585e-10 6.3708577e-09 -4.3173687e-08 3.9058547e-08 -234.77219 0 2112500 -234.77219 -234.77219 2.01084e-09 3.6442722e-09 3.2180351e-09 -8.2978746e-10 -234.77219 0 2112567 -234.77219 -234.77219 -8.9810674e-11 -4.0980667e-10 -7.1666149e-11 2.1204079e-10 -234.77219 0 Loop time of 19.8174 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.770431396 -234.772189421 -234.772189421 Force two-norm initial, final = 0.649258 2.69336e-12 Force max component initial, final = 0.614445 8.95437e-13 Final line search alpha, max atom move = 1 8.95437e-13 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.61 | 17.61 | 17.61 | 0.0 | 88.86 Neigh | 0.67568 | 0.67568 | 0.67568 | 0.0 | 3.41 Comm | 0.49315 | 0.49315 | 0.49315 | 0.0 | 2.49 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0030396 | 0.0030396 | 0.0030396 | 0.0 | 0.02 Other | | 1.035 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 2112567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112567 -234.73 -234.73 47.030463 -52.596673 -4.395865 198.08393 -234.73 0 2112600 -234.73082 -234.73082 0.69925185 3.908638 -1.8313335 0.020451071 -234.73082 0 2112700 -234.73087 -234.73087 -0.83249494 -0.70667711 -1.0789501 -0.71185762 -234.73087 0 2112800 -234.73088 -234.73088 0.11564043 0.18792667 0.042551055 0.11644357 -234.73088 0 2112900 -234.73088 -234.73088 -0.047840599 -0.072927027 -0.0090101336 -0.061584636 -234.73088 0 2113000 -234.73088 -234.73088 0.033616537 0.0037580762 0.069931882 0.027159653 -234.73088 0 2113100 -234.73088 -234.73088 -0.0011095341 -0.0011855574 -0.0029921004 0.00084905553 -234.73088 0 2113200 -234.73088 -234.73088 -0.00047027811 -0.0014305848 -0.0023947125 0.0024144629 -234.73088 0 2113300 -234.73088 -234.73088 -9.3932161e-05 -8.2503863e-05 -8.7201556e-05 -0.00011209106 -234.73088 0 2113383 -234.73088 -234.73088 -4.2855697e-08 6.0026567e-08 -1.2739751e-07 -6.1196143e-08 -234.73088 0 Loop time of 16.3482 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.729995503 -234.730875171 -234.730875171 Force two-norm initial, final = 0.457893 5.52732e-10 Force max component initial, final = 0.432784 2.78379e-10 Final line search alpha, max atom move = 1 2.78379e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.642 | 14.642 | 14.642 | 0.0 | 89.56 Neigh | 0.46783 | 0.46783 | 0.46783 | 0.0 | 2.86 Comm | 0.23971 | 0.23971 | 0.23971 | 0.0 | 1.47 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0023437 | 0.0023437 | 0.0023437 | 0.0 | 0.01 Other | | 0.9959 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 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 : 2113383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113383 -234.70687 -234.70687 26.603436 -30.611145 -2.6059952 113.02745 -234.70687 0 2113400 -234.70712 -234.70712 -6.2927415 -0.53948064 -17.8219 -0.51684339 -234.70712 0 2113500 -234.70717 -234.70717 0.0063400834 -0.24329926 -0.17849096 0.44081047 -234.70717 0 2113600 -234.70717 -234.70717 0.23939431 0.59987874 0.12657377 -0.008269567 -234.70717 0 2113700 -234.70717 -234.70717 0.0033105132 -0.039938672 0.022292616 0.027577595 -234.70717 0 2113800 -234.70717 -234.70717 0.0061017231 0.0084969538 -0.0012536814 0.011061897 -234.70717 0 2113900 -234.70717 -234.70717 1.5299564e-06 1.2371473e-05 -1.5629715e-05 7.8481108e-06 -234.70717 0 2114000 -234.70717 -234.70717 -2.3405821e-08 -1.6417222e-08 -2.9851804e-08 -2.3948437e-08 -234.70717 0 2114100 -234.70717 -234.70717 -3.4631672e-09 -3.7216657e-09 -5.4146384e-09 -1.2531974e-09 -234.70717 0 2114200 -234.70717 -234.70717 7.599067e-10 4.6530654e-10 3.9005304e-09 -2.0861169e-09 -234.70717 0 2114214 -234.70717 -234.70717 1.0346075e-09 1.6736902e-09 -3.2757462e-09 4.7058784e-09 -234.70717 0 Loop time of 16.6018 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.706872491 -234.707169831 -234.707169831 Force two-norm initial, final = 0.261809 1.4046e-11 Force max component initial, final = 0.246987 1.02832e-11 Final line search alpha, max atom move = 1 1.02832e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 89.87 Neigh | 0.36714 | 0.36714 | 0.36714 | 0.0 | 2.21 Comm | 0.37505 | 0.37505 | 0.37505 | 0.0 | 2.26 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0025916 | 0.0025916 | 0.0025916 | 0.0 | 0.02 Other | | 0.9364 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 2114214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114214 -234.7011 -234.7011 7.2830549 -7.2257775 -0.30647143 29.381414 -234.7011 0 2114300 -234.70113 -234.70113 -0.043786362 0.047223302 0.97318274 -1.1517651 -234.70113 0 2114400 -234.70113 -234.70113 0.70828107 1.2112658 0.69136288 0.22221453 -234.70113 0 2114500 -234.70113 -234.70113 -0.59974068 -0.36963254 -0.72372201 -0.70586749 -234.70113 0 2114600 -234.70113 -234.70113 -0.16748548 -0.44857935 -0.18286383 0.12898675 -234.70113 0 2114700 -234.70113 -234.70113 0.055698774 0.070005543 0.067816875 0.029273905 -234.70113 0 2114800 -234.70113 -234.70113 -0.0020181352 -0.0013998437 -0.003151874 -0.001502688 -234.70113 0 2114900 -234.70113 -234.70113 0.00037032533 0.00050319024 2.7079292e-05 0.00058070645 -234.70113 0 2115000 -234.70113 -234.70113 1.9757622e-07 5.5874984e-08 5.6186839e-08 4.8066683e-07 -234.70113 0 2115100 -234.70113 -234.70113 2.0236491e-09 -3.3073573e-09 2.8941285e-09 6.4841761e-09 -234.70113 0 2115126 -234.70113 -234.70113 -1.5575552e-08 5.5715196e-09 -3.4085876e-08 -1.82123e-08 -234.70113 0 Loop time of 17.8151 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.701101561 -234.701133247 -234.701133247 Force two-norm initial, final = 0.0684722 8.62439e-11 Force max component initial, final = 0.06421 7.44926e-11 Final line search alpha, max atom move = 1 7.44926e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.397 | 16.397 | 16.397 | 0.0 | 92.04 Neigh | 0.12745 | 0.12745 | 0.12745 | 0.0 | 0.72 Comm | 0.34032 | 0.34032 | 0.34032 | 0.0 | 1.91 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0025885 | 0.0025885 | 0.0025885 | 0.0 | 0.01 Other | | 0.9468 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2115126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115126 -234.71269 -234.71269 -13.431135 14.091247 1.0331459 -55.417798 -234.71269 0 2115200 -234.71277 -234.71277 0.61755739 2.5984128 2.0337807 -2.7795213 -234.71277 0 2115300 -234.71277 -234.71277 1.2071675 2.8838608 0.24769253 0.48994922 -234.71277 0 2115400 -234.71277 -234.71277 -0.040661286 0.023632964 -0.1333773 -0.012239525 -234.71277 0 2115500 -234.71277 -234.71277 0.011326222 0.025623065 -0.013521194 0.021876795 -234.71277 0 2115600 -234.71277 -234.71277 0.005000449 0.0081012703 -0.00089352605 0.0077936028 -234.71277 0 2115700 -234.71277 -234.71277 8.7149102e-05 -2.9467298e-06 -0.00015714077 0.0004215348 -234.71277 0 2115800 -234.71277 -234.71277 2.6069148e-08 9.9836717e-07 -1.2772234e-06 3.5706366e-07 -234.71277 0 2115900 -234.71277 -234.71277 1.1741744e-08 -7.467325e-09 -3.025158e-08 7.2944135e-08 -234.71277 0 2115939 -234.71277 -234.71277 -1.5341465e-09 -9.0627957e-10 -2.4429179e-09 -1.2532421e-09 -234.71277 0 Loop time of 15.9792 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.712693103 -234.712774085 -234.712774085 Force two-norm initial, final = 0.128148 1.88111e-11 Force max component initial, final = 0.121113 5.33868e-12 Final line search alpha, max atom move = 1 5.33868e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.549 | 14.549 | 14.549 | 0.0 | 91.05 Neigh | 0.18303 | 0.18303 | 0.18303 | 0.0 | 1.15 Comm | 0.29712 | 0.29712 | 0.29712 | 0.0 | 1.86 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.018752 | 0.018752 | 0.018752 | 0.0 | 0.12 Other | | 0.9309 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 2115939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115939 -234.74163 -234.74163 -32.327843 35.876159 3.3001849 -136.15987 -234.74163 0 2116000 -234.74205 -234.74205 -1.0111793 -5.579401 5.2665583 -2.720695 -234.74205 0 2116100 -234.74207 -234.74207 -0.79763171 0.23790928 -3.7650892 1.1342848 -234.74207 0 2116200 -234.74207 -234.74207 -0.92204492 -0.70493987 -1.7803135 -0.28088136 -234.74207 0 2116300 -234.74207 -234.74207 -0.24419874 0.37228069 -0.78671145 -0.31816547 -234.74207 0 2116400 -234.74207 -234.74207 -0.064927336 -0.16338056 -0.029563761 -0.0018376859 -234.74207 0 2116500 -234.74207 -234.74207 -5.7714763e-06 -2.3441527e-05 -0.0026916569 0.002697784 -234.74207 0 2116600 -234.74207 -234.74207 -0.00014563424 -0.00017198663 -6.294021e-05 -0.00020197588 -234.74207 0 2116700 -234.74207 -234.74207 -2.1872236e-08 2.0012104e-06 3.3968947e-06 -5.4637218e-06 -234.74207 0 2116772 -234.74207 -234.74207 9.2354008e-09 3.2817622e-09 5.1737052e-09 1.9250735e-08 -234.74207 0 Loop time of 16.9445 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.74163219 -234.742070979 -234.742070979 Force two-norm initial, final = 0.314731 5.04403e-11 Force max component initial, final = 0.297557 4.20701e-11 Final line search alpha, max atom move = 1 4.20701e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.002 | 15.002 | 15.002 | 0.0 | 88.53 Neigh | 0.6941 | 0.6941 | 0.6941 | 0.0 | 4.10 Comm | 0.37953 | 0.37953 | 0.37953 | 0.0 | 2.24 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.02309 | 0.02309 | 0.02309 | 0.0 | 0.14 Other | | 0.8457 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 2116772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116772 -234.78785 -234.78785 -51.084731 56.159579 5.6402154 -215.05399 -234.78785 0 2116800 -234.78884 -234.78884 1.4387448 -6.9021014 6.0708315 5.1475043 -234.78884 0 2116900 -234.78893 -234.78893 1.967079 1.8704881 -1.1736358 5.2043845 -234.78893 0 2117000 -234.78894 -234.78894 0.36314937 1.2586482 1.0337496 -1.2029497 -234.78894 0 2117100 -234.78894 -234.78894 0.05411481 0.030446919 -0.0091884067 0.14108592 -234.78894 0 2117200 -234.78894 -234.78894 -0.021157374 -0.090465181 0.0099246637 0.017068396 -234.78894 0 2117300 -234.78894 -234.78894 2.2223811e-05 -0.0023477453 0.00080423283 0.0016101839 -234.78894 0 2117400 -234.78894 -234.78894 -0.00034084624 -0.00068121176 -0.00028975393 -5.1573037e-05 -234.78894 0 2117468 -234.78894 -234.78894 0.00015441523 0.00026317694 -3.0892898e-05 0.00023096165 -234.78894 0 Loop time of 14.1993 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.787846686 -234.7889376 -234.7889376 Force two-norm initial, final = 0.496647 8.35e-07 Force max component initial, final = 0.469915 5.74932e-07 Final line search alpha, max atom move = 1 5.74932e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.507 | 12.507 | 12.507 | 0.0 | 88.08 Neigh | 0.64143 | 0.64143 | 0.64143 | 0.0 | 4.52 Comm | 0.34365 | 0.34365 | 0.34365 | 0.0 | 2.42 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.15 Modify | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 0.02 Other | | 0.6845 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2117468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117468 -234.85114 -234.85114 -68.550042 74.769461 9.1607305 -289.58032 -234.85114 0 2117500 -234.85298 -234.85298 -12.896494 0.2472096 -35.58591 -3.350782 -234.85298 0 2117600 -234.85314 -234.85314 -0.076684928 -1.4969195 4.0336655 -2.7668007 -234.85314 0 2117700 -234.85315 -234.85315 -0.50701706 -0.9579126 -0.20234226 -0.36079632 -234.85315 0 2117800 -234.85315 -234.85315 0.26126433 0.40214145 -0.061671572 0.44332311 -234.85315 0 2117900 -234.85315 -234.85315 0.12487981 0.22288779 -0.0096806845 0.16143233 -234.85315 0 2118000 -234.85315 -234.85315 0.088546899 0.051483027 0.14833003 0.065827636 -234.85315 0 2118100 -234.85315 -234.85315 0.008194926 0.0047077301 0.012190726 0.0076863219 -234.85315 0 2118200 -234.85315 -234.85315 0.00172645 0.00096620424 0.00038090128 0.0038322444 -234.85315 0 2118300 -234.85315 -234.85315 4.566407e-05 -7.4751201e-05 0.00020425705 7.4863598e-06 -234.85315 0 2118400 -234.85315 -234.85315 8.8260712e-07 1.6220922e-06 2.8475417e-07 7.4097498e-07 -234.85315 0 2118500 -234.85315 -234.85315 1.2213409e-09 7.4239555e-10 1.7581284e-08 -1.4659657e-08 -234.85315 0 2118550 -234.85315 -234.85315 6.6663972e-10 -1.5905056e-09 1.6350317e-09 1.9553931e-09 -234.85315 0 Loop time of 21.8097 on 1 procs for 1082 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.851142042 -234.853149076 -234.853149076 Force two-norm initial, final = 0.668371 1.05273e-11 Force max component initial, final = 0.632651 4.27213e-12 Final line search alpha, max atom move = 1 4.27213e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.38 | 19.38 | 19.38 | 0.0 | 88.86 Neigh | 0.74961 | 0.74961 | 0.74961 | 0.0 | 3.44 Comm | 0.3936 | 0.3936 | 0.3936 | 0.0 | 1.80 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.0034177 | 0.0034177 | 0.0034177 | 0.0 | 0.02 Other | | 1.282 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 113 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 : 2118550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118550 -234.93111 -234.93111 -86.19416 89.617891 12.496336 -360.69671 -234.93111 0 2118600 -234.93414 -234.93414 -34.11134 -47.238393 -28.460095 -26.635533 -234.93414 0 2118700 -234.93426 -234.93426 0.062375426 -0.17852495 0.16206806 0.20358317 -234.93426 0 2118800 -234.93426 -234.93426 -0.18646986 0.60761112 -0.97922079 -0.1877999 -234.93426 0 2118900 -234.93427 -234.93427 -0.1049097 -0.079967923 0.41171566 -0.64647683 -234.93427 0 2119000 -234.93427 -234.93427 0.048370659 0.10309182 0.17736832 -0.13534816 -234.93427 0 2119100 -234.93427 -234.93427 -0.10376051 -0.398194 -0.12944447 0.21635695 -234.93427 0 2119200 -234.93427 -234.93427 0.071402278 0.022911619 0.077776601 0.11351861 -234.93427 0 2119300 -234.93427 -234.93427 2.3733717e-05 -0.0030338909 0.0062707943 -0.0031657022 -234.93427 0 2119400 -234.93427 -234.93427 -0.00027783071 -4.502063e-06 -0.00035562392 -0.00047336615 -234.93427 0 2119500 -234.93427 -234.93427 -0.00035370825 -0.00022340268 -0.00029752392 -0.00054019815 -234.93427 0 2119600 -234.93427 -234.93427 -4.7841628e-08 1.4975591e-06 -2.7966135e-07 -1.3614226e-06 -234.93427 0 2119660 -234.93427 -234.93427 -1.275524e-06 -9.6428785e-07 -1.1210057e-06 -1.7412785e-06 -234.93427 0 Loop time of 22.2563 on 1 procs for 1110 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.931114675 -234.934265771 -234.934265771 Force two-norm initial, final = 0.830605 5.08843e-09 Force max component initial, final = 0.787832 3.80349e-09 Final line search alpha, max atom move = 1 3.80349e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.843 | 19.843 | 19.843 | 0.0 | 89.16 Neigh | 0.63974 | 0.63974 | 0.63974 | 0.0 | 2.87 Comm | 0.57291 | 0.57291 | 0.57291 | 0.0 | 2.57 Output | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.00 Modify | 0.036129 | 0.036129 | 0.036129 | 0.0 | 0.16 Other | | 1.163 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 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 : 2119660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119660 -235.02701 -235.02701 -101.85966 100.65051 17.719865 -423.94935 -235.02701 0 2119700 -235.03106 -235.03106 1.6836496 -7.7465326 19.680481 -6.8829993 -235.03106 0 2119800 -235.03143 -235.03143 -0.19320513 0.02109148 0.01012462 -0.6108315 -235.03143 0 2119900 -235.03145 -235.03145 -0.86380293 -1.0045399 -0.6154939 -0.97137502 -235.03145 0 2120000 -235.03145 -235.03145 -0.15150804 0.096143226 0.045732369 -0.5963997 -235.03145 0 2120100 -235.03145 -235.03145 -0.033872799 -0.039759748 -0.049800031 -0.012058618 -235.03145 0 2120200 -235.03145 -235.03145 -0.013277543 -0.011640389 -0.013463487 -0.014728752 -235.03145 0 2120300 -235.03145 -235.03145 0.0017248889 -0.00063662123 -0.00024961438 0.0060609023 -235.03145 0 2120400 -235.03145 -235.03145 0.0010340853 0.0016588852 -0.0015437727 0.0029871432 -235.03145 0 2120500 -235.03145 -235.03145 -0.0029174478 -0.0023983531 -0.0028275645 -0.003526426 -235.03145 0 2120600 -235.03145 -235.03145 0.0003845481 0.00023625282 0.00096125796 -4.3866479e-05 -235.03145 0 2120700 -235.03145 -235.03145 -0.00023095974 0.00032481548 -0.0018677753 0.00085008063 -235.03145 0 2120800 -235.03145 -235.03145 2.6374446e-09 4.9468504e-08 -4.4613143e-08 3.0569722e-09 -235.03145 0 2120881 -235.03145 -235.03145 1.6786949e-08 6.5330613e-08 -9.8076633e-09 -5.1621015e-09 -235.03145 0 Loop time of 24.597 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.02700801 -235.031446747 -235.031446747 Force two-norm initial, final = 0.974131 1.47268e-10 Force max component initial, final = 0.925715 1.42584e-10 Final line search alpha, max atom move = 1 1.42584e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.903 | 21.903 | 21.903 | 0.0 | 89.05 Neigh | 0.81009 | 0.81009 | 0.81009 | 0.0 | 3.29 Comm | 0.44244 | 0.44244 | 0.44244 | 0.0 | 1.80 Output | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.00 Modify | 0.0038934 | 0.0038934 | 0.0038934 | 0.0 | 0.02 Other | | 1.437 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2120881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120881 -235.13746 -235.13746 -115.05214 106.74271 24.817693 -476.71682 -235.13746 0 2120900 -235.14233 -235.14233 2.423963 24.630594 -20.482106 3.1234009 -235.14233 0 2121000 -235.1432 -235.1432 -5.1842752 -3.3628977 -3.2141509 -8.9757771 -235.1432 0 2121100 -235.14321 -235.14321 0.30366855 -0.68323766 0.59407214 1.0001712 -235.14321 0 2121200 -235.14321 -235.14321 0.34735246 0.64379487 -0.27251306 0.67077558 -235.14321 0 2121300 -235.14321 -235.14321 -0.033445291 -0.087920523 -0.024042439 0.011627088 -235.14321 0 2121400 -235.14321 -235.14321 -0.0045492496 -0.0044593797 -0.0026119271 -0.0065764421 -235.14321 0 2121448 -235.14321 -235.14321 -0.0035116763 -0.0026539334 -0.0073420888 -0.00053900661 -235.14321 0 Loop time of 11.7171 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.137464624 -235.143212896 -235.143212896 Force two-norm initial, final = 1.09289 1.81905e-05 Force max component initial, final = 1.04058 1.60213e-05 Final line search alpha, max atom move = 1 1.60213e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 86.73 Neigh | 0.72193 | 0.72193 | 0.72193 | 0.0 | 6.16 Comm | 0.21539 | 0.21539 | 0.21539 | 0.0 | 1.84 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.6154 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 2121448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121448 -235.26027 -235.26027 -124.71981 106.6841 34.566089 -515.40963 -235.26027 0 2121500 -235.26685 -235.26685 28.847505 -37.882535 38.855493 85.569557 -235.26685 0 2121600 -235.26717 -235.26717 -2.5417391 -5.5267609 -0.67393621 -1.4245201 -235.26717 0 2121700 -235.26718 -235.26718 -0.0051870757 -0.18291811 -0.22787736 0.39523424 -235.26718 0 2121800 -235.26718 -235.26718 0.47509893 -0.064328554 0.58657429 0.90305107 -235.26718 0 2121900 -235.26718 -235.26718 -0.047482536 -0.11478188 0.028969309 -0.056635039 -235.26718 0 2122000 -235.26718 -235.26718 0.00020555299 -8.87815e-05 -0.0015076394 0.0022130799 -235.26718 0 2122100 -235.26718 -235.26718 1.7648548e-05 0.00011719818 -7.8469725e-05 1.4217187e-05 -235.26718 0 2122200 -235.26718 -235.26718 -3.6038862e-06 -3.4309635e-06 -3.6229476e-06 -3.7577474e-06 -235.26718 0 2122219 -235.26718 -235.26718 1.3715134e-07 1.2950317e-07 1.4342378e-07 1.3852706e-07 -235.26718 0 Loop time of 16.1487 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.26026716 -235.267184037 -235.267184037 Force two-norm initial, final = 1.17893 9.06577e-10 Force max component initial, final = 1.1246 3.12838e-10 Final line search alpha, max atom move = 1 3.12838e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.801 | 13.801 | 13.801 | 0.0 | 85.46 Neigh | 1.1106 | 1.1106 | 1.1106 | 0.0 | 6.88 Comm | 0.37318 | 0.37318 | 0.37318 | 0.0 | 2.31 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0022504 | 0.0022504 | 0.0022504 | 0.0 | 0.01 Other | | 0.8614 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 164 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 : 2122219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2122219 -235.39198 -235.39198 -131.85764 97.70025 46.109559 -539.38273 -235.39198 0 2122300 -235.39962 -235.39962 -1.1004441 14.733179 2.6815467 -20.716058 -235.39962 0 2122400 -235.39975 -235.39975 0.38122686 0.8383305 1.5057106 -1.2003605 -235.39975 0 2122500 -235.39975 -235.39975 0.72927251 0.96774342 1.4177943 -0.19772019 -235.39975 0 2122600 -235.39975 -235.39975 -0.21252873 0.29336473 -0.15615355 -0.77479736 -235.39975 0 2122700 -235.39975 -235.39975 -0.098343526 0.067819514 0.18236021 -0.5452103 -235.39975 0 2122800 -235.39975 -235.39975 -0.026826792 0.074527953 0.074629095 -0.22963742 -235.39975 0 2122900 -235.39975 -235.39975 0.024816727 0.023583784 0.046361342 0.0045050559 -235.39975 0 2123000 -235.39975 -235.39975 2.1669873e-08 8.2719419e-05 -0.00011114096 2.848655e-05 -235.39975 0 2123100 -235.39975 -235.39975 -1.9631869e-05 6.3528632e-05 -9.6906473e-05 -2.5517767e-05 -235.39975 0 2123200 -235.39975 -235.39975 -3.9800368e-06 -4.6295623e-06 -1.6579989e-06 -5.6525492e-06 -235.39975 0 2123300 -235.39975 -235.39975 -8.0371916e-08 -3.5284084e-07 1.4766277e-08 9.6958817e-08 -235.39975 0 2123400 -235.39975 -235.39975 -4.2548912e-09 -3.0210437e-09 -8.8218217e-09 -9.218082e-10 -235.39975 0 2123409 -235.39975 -235.39975 -6.7641378e-09 -7.2737856e-10 -7.3930001e-09 -1.2172035e-08 -235.39975 0 Loop time of 23.9362 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.391976785 -235.399750842 -235.399750842 Force two-norm initial, final = 1.22985 3.17838e-11 Force max component initial, final = 1.17643 2.65522e-11 Final line search alpha, max atom move = 1 2.65522e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 89.60 Neigh | 0.66127 | 0.66127 | 0.66127 | 0.0 | 2.76 Comm | 0.4711 | 0.4711 | 0.4711 | 0.0 | 1.97 Output | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.00 Modify | 0.020136 | 0.020136 | 0.020136 | 0.0 | 0.08 Other | | 1.337 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 2123409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123409 -235.52773 -235.52773 -133.1688 79.917798 61.822464 -541.24667 -235.52773 0 2123500 -235.53559 -235.53559 5.379107 -29.701185 10.686922 35.151584 -235.53559 0 2123600 -235.53578 -235.53578 0.20629134 -0.24497004 -0.27529385 1.1391379 -235.53578 0 2123700 -235.53578 -235.53578 0.18582835 -0.69427377 0.44342201 0.80833681 -235.53578 0 2123800 -235.53578 -235.53578 -0.22826398 -0.4858455 -0.58633394 0.38738751 -235.53578 0 2123900 -235.53578 -235.53578 -0.029423031 0.067889326 -0.19290893 0.036750508 -235.53578 0 2124000 -235.53578 -235.53578 0.016112648 -0.06711914 0.073165243 0.04229184 -235.53578 0 2124100 -235.53578 -235.53578 -0.017207856 0.057270848 -0.059297376 -0.04959704 -235.53578 0 2124200 -235.53578 -235.53578 0.0023926816 0.0017293258 0.00010922227 0.0053394968 -235.53578 0 2124300 -235.53578 -235.53578 0.00036421181 0.0010709881 -0.00087792095 0.00089956824 -235.53578 0 2124400 -235.53578 -235.53578 0.00029820288 0.00020356397 0.00088529333 -0.00019424867 -235.53578 0 2124500 -235.53578 -235.53578 -1.7437104e-07 -1.277169e-06 -1.6471404e-06 2.4011963e-06 -235.53578 0 2124600 -235.53578 -235.53578 -1.3708716e-08 -1.2295689e-08 -9.0933062e-09 -1.9737151e-08 -235.53578 0 2124692 -235.53578 -235.53578 -1.7615639e-09 -1.6251925e-09 -1.894284e-09 -1.7652151e-09 -235.53578 0 Loop time of 25.8864 on 1 procs for 1283 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.527730055 -235.5357806 -235.5357806 Force two-norm initial, final = 1.23143 7.3383e-12 Force max component initial, final = 1.18001 4.12826e-12 Final line search alpha, max atom move = 1 4.12826e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.129 | 23.129 | 23.129 | 0.0 | 89.35 Neigh | 0.84381 | 0.84381 | 0.84381 | 0.0 | 3.26 Comm | 0.59918 | 0.59918 | 0.59918 | 0.0 | 2.31 Output | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.00 Modify | 0.020175 | 0.020175 | 0.020175 | 0.0 | 0.08 Other | | 1.294 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 132 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 : 2124692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124692 -235.66099 -235.66099 -128.9954 50.787923 80.339688 -518.11381 -235.66099 0 2124700 -235.66602 -235.66602 25.860791 45.699159 49.823744 -17.940531 -235.66602 0 2124800 -235.66824 -235.66824 20.411689 17.178593 14.133727 29.922746 -235.66824 0 2124900 -235.66855 -235.66855 5.912566 -3.5482085 19.978508 1.3073982 -235.66855 0 2125000 -235.66857 -235.66857 0.57663593 3.2234099 -0.72105192 -0.77245019 -235.66857 0 2125100 -235.66857 -235.66857 0.09681588 0.15028442 0.49315188 -0.35298866 -235.66857 0 2125200 -235.66857 -235.66857 0.036390448 -0.0031430487 0.013506485 0.098807907 -235.66857 0 2125250 -235.66857 -235.66857 -0.031098166 -0.049920658 -0.049570674 0.006196835 -235.66857 0 Loop time of 12.9536 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.660985876 -235.668572536 -235.668572536 Force two-norm initial, final = 1.17848 0.000160557 Force max component initial, final = 1.12912 0.000108732 Final line search alpha, max atom move = 1 0.000108732 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8834 | 9.8834 | 9.8834 | 0.0 | 76.30 Neigh | 2.0463 | 2.0463 | 2.0463 | 0.0 | 15.80 Comm | 0.34549 | 0.34549 | 0.34549 | 0.0 | 2.67 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.001801 | 0.001801 | 0.001801 | 0.0 | 0.01 Other | | 0.6763 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 280 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2125250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125250 -235.78382 -235.78382 -117.59394 11.915761 102.28179 -466.97938 -235.78382 0 2125300 -235.78962 -235.78962 20.82307 8.522436 28.464954 25.481821 -235.78962 0 2125400 -235.79012 -235.79012 -7.6828756 -16.122566 -5.011615 -1.9144461 -235.79012 0 2125500 -235.79013 -235.79013 -0.16894426 0.088039758 0.86356911 -1.4584416 -235.79013 0 2125600 -235.79013 -235.79013 -0.14109559 -0.54184781 0.97870132 -0.86014027 -235.79013 0 2125700 -235.79013 -235.79013 -0.021259125 -0.087732768 -0.041531661 0.065487055 -235.79013 0 2125800 -235.79013 -235.79013 -0.062636153 -0.042874895 -0.0057407377 -0.13929282 -235.79013 0 2125900 -235.79013 -235.79013 0.00041138076 -0.0047875077 -0.0070202093 0.013041859 -235.79013 0 2126000 -235.79013 -235.79013 -0.0049898677 -0.0072605845 0.001001364 -0.0087103827 -235.79013 0 2126100 -235.79013 -235.79013 1.680159e-05 1.7565374e-05 1.7476548e-05 1.5362849e-05 -235.79013 0 2126200 -235.79013 -235.79013 1.0004997e-09 -3.3718404e-07 -4.4672581e-07 7.8691135e-07 -235.79013 0 2126300 -235.79013 -235.79013 -3.8115964e-09 -1.4604768e-10 2.4478146e-09 -1.3736556e-08 -235.79013 0 2126389 -235.79013 -235.79013 -1.4167403e-09 5.2675302e-10 2.6328103e-09 -7.4097843e-09 -235.79013 0 Loop time of 23.2235 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.783818284 -235.790128235 -235.790128235 Force two-norm initial, final = 1.06976 1.72463e-11 Force max component initial, final = 1.0173 1.61454e-11 Final line search alpha, max atom move = 1 1.61454e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.433 | 20.433 | 20.433 | 0.0 | 87.98 Neigh | 1.0098 | 1.0098 | 1.0098 | 0.0 | 4.35 Comm | 0.61697 | 0.61697 | 0.61697 | 0.0 | 2.66 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0038512 | 0.0038512 | 0.0038512 | 0.0 | 0.02 Other | | 1.16 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 128 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 : 2126389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126389 -235.88769 -235.88769 -98.73281 -34.854507 126.444 -387.78793 -235.88769 0 2126400 -235.89121 -235.89121 -17.477271 -40.859806 5.7378436 -17.309852 -235.89121 0 2126500 -235.89212 -235.89212 -2.6300982 0.025880001 -9.8924356 1.976261 -235.89212 0 2126600 -235.89213 -235.89213 -0.182427 -0.77516657 -1.2493658 1.4772514 -235.89213 0 2126700 -235.89213 -235.89213 0.0005869555 -0.02825125 0.061090741 -0.031078624 -235.89213 0 2126800 -235.89213 -235.89213 -0.019409254 0.058029966 -0.024919263 -0.091338466 -235.89213 0 2126900 -235.89213 -235.89213 0.02112478 0.022563121 0.007494857 0.033316361 -235.89213 0 2127000 -235.89213 -235.89213 3.889057e-05 0.0012466088 -0.00017916457 -0.00095077256 -235.89213 0 2127100 -235.89213 -235.89213 1.0271111e-05 1.0226321e-05 1.0225007e-05 1.0362006e-05 -235.89213 0 2127200 -235.89213 -235.89213 2.2979492e-09 -6.0072564e-09 8.8701228e-09 4.0309813e-09 -235.89213 0 2127261 -235.89213 -235.89213 1.5955253e-09 1.3952253e-09 2.3039702e-09 1.0873805e-09 -235.89213 0 Loop time of 17.6305 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 = -235.887685002 -235.892134602 -235.892134602 Force two-norm initial, final = 0.914654 8.28745e-12 Force max component initial, final = 0.844512 5.01535e-12 Final line search alpha, max atom move = 1 5.01535e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.282 | 15.282 | 15.282 | 0.0 | 86.68 Neigh | 0.73184 | 0.73184 | 0.73184 | 0.0 | 4.15 Comm | 0.45588 | 0.45588 | 0.45588 | 0.0 | 2.59 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.035179 | 0.035179 | 0.035179 | 0.0 | 0.20 Other | | 1.125 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2127261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127261 -235.96509 -235.96509 -73.202575 -85.430215 150.59439 -284.7719 -235.96509 0 2127300 -235.96744 -235.96744 -8.9815096 -16.885757 -1.6041028 -8.4546686 -235.96744 0 2127400 -235.96757 -235.96757 0.7969047 0.43186461 1.0069693 0.95188015 -235.96757 0 2127500 -235.96757 -235.96757 -0.38063473 0.29160964 -1.067206 -0.36630784 -235.96757 0 2127600 -235.96757 -235.96757 -0.60441038 -1.3464843 -0.54107587 0.074329008 -235.96757 0 2127700 -235.96757 -235.96757 0.016356766 0.046387703 -0.071450196 0.074132792 -235.96757 0 2127800 -235.96757 -235.96757 -0.00051342505 0.012874315 -0.020339251 0.005924661 -235.96757 0 2127900 -235.96757 -235.96757 0.00065960928 0.0040143498 -0.014210554 0.012175032 -235.96757 0 2128000 -235.96757 -235.96757 -1.0220825e-05 -0.00020825698 -9.9405565e-05 0.00027700007 -235.96757 0 2128100 -235.96757 -235.96757 -0.0010894613 -0.0059590117 -0.0025406275 0.0052312554 -235.96757 0 2128200 -235.96757 -235.96757 0.00013856796 -0.00012346527 0.00066413037 -0.00012496122 -235.96757 0 2128283 -235.96757 -235.96757 1.5646123e-05 -1.1795491e-05 6.424214e-05 -5.5082811e-06 -235.96757 0 Loop time of 20.3192 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.965088076 -235.967569972 -235.967569972 Force two-norm initial, final = 0.741417 2.79201e-07 Force max component initial, final = 0.620007 1.39808e-07 Final line search alpha, max atom move = 1 1.39808e-07 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.298 | 18.298 | 18.298 | 0.0 | 90.05 Neigh | 0.48516 | 0.48516 | 0.48516 | 0.0 | 2.39 Comm | 0.44378 | 0.44378 | 0.44378 | 0.0 | 2.18 Output | 0.016784 | 0.016784 | 0.016784 | 0.0 | 0.08 Modify | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 0.01 Other | | 1.073 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 2128283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128283 -236.01152 -236.01152 -43.904686 -133.7034 170.69607 -168.70672 -236.01152 0 2128300 -236.01233 -236.01233 -4.0372735 -3.1963182 -9.9491637 1.0336615 -236.01233 0 2128400 -236.01248 -236.01248 -0.89286703 4.7153312 -4.4288358 -2.9650965 -236.01248 0 2128500 -236.01249 -236.01249 1.2616102 1.291208 1.6189238 0.87469887 -236.01249 0 2128600 -236.01249 -236.01249 0.40775253 0.13247727 0.7217942 0.36898613 -236.01249 0 2128700 -236.01249 -236.01249 -0.15401388 -0.17849669 -0.65408778 0.37054282 -236.01249 0 2128800 -236.01249 -236.01249 0.0020746547 -0.042634908 0.029563493 0.019295379 -236.01249 0 2128900 -236.01249 -236.01249 -0.0012331175 -0.00024950592 0.0043458197 -0.0077956663 -236.01249 0 2129000 -236.01249 -236.01249 -0.0023786177 0.0014117729 -0.006215287 -0.0023323391 -236.01249 0 2129100 -236.01249 -236.01249 -3.7938343e-07 -4.0118181e-07 -3.954019e-07 -3.4156658e-07 -236.01249 0 2129200 -236.01249 -236.01249 -2.7222616e-09 -2.6615675e-09 -1.2720037e-09 -4.2332135e-09 -236.01249 0 2129264 -236.01249 -236.01249 -7.4740642e-09 -4.5671747e-09 -8.8581595e-09 -8.9968585e-09 -236.01249 0 Loop time of 19.9844 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.011519034 -236.012487937 -236.012487937 Force two-norm initial, final = 0.605112 2.95951e-11 Force max component initial, final = 0.371572 1.95863e-11 Final line search alpha, max atom move = 1 1.95863e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 87.42 Neigh | 0.9119 | 0.9119 | 0.9119 | 0.0 | 4.56 Comm | 0.56162 | 0.56162 | 0.56162 | 0.0 | 2.81 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.0031362 | 0.0031362 | 0.0031362 | 0.0 | 0.02 Other | | 1.036 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129264 -236.0269 -236.0269 -14.628602 -172.63958 184.1369 -55.383118 -236.0269 0 2129300 -236.02714 -236.02714 -5.3016826 -0.38839825 -5.9910744 -9.5255753 -236.02714 0 2129400 -236.02714 -236.02714 -0.81945401 -0.19320967 0.66617883 -2.9313312 -236.02714 0 2129500 -236.02714 -236.02714 0.04612415 0.12076269 0.61492043 -0.59731067 -236.02714 0 2129600 -236.02714 -236.02714 -0.30098609 -0.25774974 -0.80292886 0.15772034 -236.02714 0 2129700 -236.02715 -236.02715 -0.020739745 -0.21112569 0.036517769 0.11238869 -236.02715 0 2129800 -236.02715 -236.02715 -0.0064908932 0.01976202 -0.023259265 -0.015975435 -236.02715 0 2129900 -236.02715 -236.02715 0.032217033 0.034213803 -0.02392261 0.086359905 -236.02715 0 2130000 -236.02715 -236.02715 -0.0083027708 -0.011573101 -0.0055632326 -0.0077719787 -236.02715 0 2130100 -236.02715 -236.02715 -5.3267733e-07 -1.0527415e-06 -7.1871632e-07 1.7342587e-07 -236.02715 0 2130200 -236.02715 -236.02715 -7.1240481e-08 -2.2331152e-07 -4.0021411e-08 4.9611492e-08 -236.02715 0 2130300 -236.02715 -236.02715 5.7684388e-09 9.3802581e-09 2.7286889e-09 5.1963695e-09 -236.02715 0 2130304 -236.02715 -236.02715 2.1002099e-09 1.4429279e-08 -4.232376e-09 -3.8962733e-09 -236.02715 0 Loop time of 20.4281 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.026904304 -236.027145276 -236.027145276 Force two-norm initial, final = 0.563478 3.39455e-11 Force max component initial, final = 0.400788 3.14148e-11 Final line search alpha, max atom move = 1 3.14148e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 91.43 Neigh | 0.22723 | 0.22723 | 0.22723 | 0.0 | 1.11 Comm | 0.41283 | 0.41283 | 0.41283 | 0.0 | 2.02 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.00 Modify | 0.0031433 | 0.0031433 | 0.0031433 | 0.0 | 0.02 Other | | 1.107 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2130304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130304 -236.01558 -236.01558 11.681033 -197.55687 188.28053 44.319446 -236.01558 0 2130400 -236.0158 -236.0158 -0.23725318 1.1589439 -0.95447139 -0.916232 -236.0158 0 2130500 -236.0158 -236.0158 0.34546996 0.17271247 0.23651605 0.62718137 -236.0158 0 2130600 -236.01581 -236.01581 -0.42964623 -0.47452817 -0.093393792 -0.72101674 -236.01581 0 2130700 -236.01581 -236.01581 0.010829964 0.3155071 -0.14184547 -0.14117173 -236.01581 0 2130800 -236.01581 -236.01581 -0.046260785 -0.017306007 -0.069490188 -0.05198616 -236.01581 0 2130900 -236.01581 -236.01581 -5.8076457e-05 0.0004044691 -0.00018990326 -0.00038879521 -236.01581 0 2130973 -236.01581 -236.01581 0.00065865968 -0.001255777 0.00064979656 0.0025819595 -236.01581 0 Loop time of 13.1032 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.015579268 -236.015805561 -236.015805561 Force two-norm initial, final = 0.602386 6.43918e-06 Force max component initial, final = 0.429982 5.61956e-06 Final line search alpha, max atom move = 1 5.61956e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.906 | 11.906 | 11.906 | 0.0 | 90.86 Neigh | 0.17289 | 0.17289 | 0.17289 | 0.0 | 1.32 Comm | 0.23485 | 0.23485 | 0.23485 | 0.0 | 1.79 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 0.02 Other | | 0.7872 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2130973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130973 -236.03055 -236.03055 -14.653862 -0.24853927 12.588419 -56.301465 -236.03055 0 2131000 -236.03063 -236.03063 -0.1676648 0.54238606 -2.7153256 1.6699452 -236.03063 0 2131100 -236.03064 -236.03064 0.50624679 0.43431277 0.61055172 0.47387588 -236.03064 0 2131200 -236.03064 -236.03064 -0.12876772 -0.11934953 -0.1365176 -0.13043603 -236.03064 0 2131300 -236.03064 -236.03064 -0.22013951 -0.23169767 -0.31597149 -0.11274938 -236.03064 0 2131400 -236.03064 -236.03064 0.023603849 0.043132813 0.0019357276 0.025743005 -236.03064 0 2131500 -236.03064 -236.03064 0.0054950182 0.0080513446 -0.00036482051 0.0087985305 -236.03064 0 2131600 -236.03064 -236.03064 0.0048567641 0.0044397589 0.0065061607 0.0036243728 -236.03064 0 2131700 -236.03064 -236.03064 -1.0596906e-05 -0.0002248934 -0.00018216165 0.00037526433 -236.03064 0 2131800 -236.03064 -236.03064 1.4078593e-07 7.0524823e-08 5.3582238e-07 -1.8398941e-07 -236.03064 0 2131810 -236.03064 -236.03064 1.7534767e-08 1.3721069e-08 1.5949178e-08 2.2934053e-08 -236.03064 0 Loop time of 16.4294 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.030548086 -236.030643266 -236.030643266 Force two-norm initial, final = 0.129193 1.33826e-10 Force max component initial, final = 0.122545 4.99196e-11 Final line search alpha, max atom move = 1 4.99196e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.937 | 14.937 | 14.937 | 0.0 | 90.92 Neigh | 0.21547 | 0.21547 | 0.21547 | 0.0 | 1.31 Comm | 0.38147 | 0.38147 | 0.38147 | 0.0 | 2.32 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.0026481 | 0.0026481 | 0.0026481 | 0.0 | 0.02 Other | | 0.8921 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 2131810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131810 -236.0021 -236.0021 28.181181 -209.72586 187.30748 106.96192 -236.0021 0 2131900 -236.00259 -236.00259 -0.8836737 -1.6640673 0.17503887 -1.1619927 -236.00259 0 2132000 -236.00259 -236.00259 0.017759768 -0.33772965 0.26948337 0.12152559 -236.00259 0 2132100 -236.00259 -236.00259 -0.47874429 -0.78046926 -0.032555596 -0.623208 -236.00259 0 2132200 -236.00259 -236.00259 -0.071481376 -0.072378968 -0.093581682 -0.048483477 -236.00259 0 2132300 -236.00259 -236.00259 -0.11172171 -0.21340941 -0.021717514 -0.1000382 -236.00259 0 2132400 -236.00259 -236.00259 -0.056519916 -0.036771897 -0.075407634 -0.057380215 -236.00259 0 2132500 -236.00259 -236.00259 -0.034057198 -0.014230211 -0.067273647 -0.020667736 -236.00259 0 2132600 -236.00259 -236.00259 -0.00071016928 0.0058990635 -0.0018693231 -0.0061602482 -236.00259 0 2132700 -236.00259 -236.00259 -0.00010524535 -0.0001085213 -0.00012403828 -8.3176478e-05 -236.00259 0 2132800 -236.00259 -236.00259 -5.7562288e-08 -1.1247103e-07 3.2507919e-07 -3.8529502e-07 -236.00259 0 2132900 -236.00259 -236.00259 -4.2226067e-10 3.9889689e-09 -6.2667682e-09 1.0110173e-09 -236.00259 0 2133000 -236.00259 -236.00259 -1.6160987e-09 -7.8452112e-09 -3.3051485e-09 6.3020637e-09 -236.00259 0 2133022 -236.00259 -236.00259 -1.8575084e-09 1.2963979e-09 -3.2880591e-09 -3.580864e-09 -236.00259 0 Loop time of 23.6417 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.002101507 -236.002591367 -236.002591367 Force two-norm initial, final = 0.657456 1.10484e-11 Force max component initial, final = 0.456471 7.79334e-12 Final line search alpha, max atom move = 1 7.79334e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.325 | 21.325 | 21.325 | 0.0 | 90.20 Neigh | 0.33704 | 0.33704 | 0.33704 | 0.0 | 1.43 Comm | 0.59498 | 0.59498 | 0.59498 | 0.0 | 2.52 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.00 Modify | 0.0035932 | 0.0035932 | 0.0035932 | 0.0 | 0.02 Other | | 1.38 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2133022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133022 -235.96207 -235.96207 41.056583 -203.77936 172.26801 154.68111 -235.96207 0 2133100 -235.96286 -235.96286 -0.82062395 0.55993614 0.075540819 -3.0973488 -235.96286 0 2133200 -235.96287 -235.96287 0.69937543 1.1606707 0.25768656 0.67976904 -235.96287 0 2133300 -235.96287 -235.96287 -0.058431736 -0.43484959 0.13857106 0.12098333 -235.96287 0 2133400 -235.96287 -235.96287 -0.053770173 -0.14186546 0.050882207 -0.070327264 -235.96287 0 2133500 -235.96287 -235.96287 -0.0084607838 -0.010243843 -0.011568807 -0.0035697013 -235.96287 0 2133600 -235.96287 -235.96287 -0.00066317411 -0.0010565708 -0.0029728141 0.0020398626 -235.96287 0 2133700 -235.96287 -235.96287 -7.8770761e-05 -3.0573504e-05 -0.00011176698 -9.39718e-05 -235.96287 0 2133800 -235.96287 -235.96287 1.0283892e-08 1.1330143e-07 5.1701674e-08 -1.3415143e-07 -235.96287 0 2133900 -235.96287 -235.96287 1.7888847e-09 3.9771864e-10 3.0182125e-09 1.9507229e-09 -235.96287 0 2133929 -235.96287 -235.96287 -1.4061999e-09 -1.696452e-09 -1.2935331e-09 -1.2286146e-09 -235.96287 0 Loop time of 17.7537 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.962067229 -235.962867175 -235.962867175 Force two-norm initial, final = 0.676436 1.04986e-11 Force max component initial, final = 0.443557 3.69423e-12 Final line search alpha, max atom move = 1 3.69423e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.008 | 16.008 | 16.008 | 0.0 | 90.17 Neigh | 0.36382 | 0.36382 | 0.36382 | 0.0 | 2.05 Comm | 0.44421 | 0.44421 | 0.44421 | 0.0 | 2.50 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0025022 | 0.0025022 | 0.0025022 | 0.0 | 0.01 Other | | 0.9347 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 2133929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133929 -235.91812 -235.91812 45.227649 -184.58783 149.99582 170.27495 -235.91812 0 2134000 -235.919 -235.919 -11.131037 -10.372332 -8.5272168 -14.493562 -235.919 0 2134100 -235.91903 -235.91903 0.85552631 0.75514209 1.3146167 0.49682016 -235.91903 0 2134200 -235.91903 -235.91903 -0.62204356 0.14552548 -0.89877214 -1.112884 -235.91903 0 2134300 -235.91903 -235.91903 0.55948719 0.49728641 0.63535504 0.54582012 -235.91903 0 2134400 -235.91903 -235.91903 0.06395771 0.069921693 0.085690272 0.036261166 -235.91903 0 2134500 -235.91903 -235.91903 -0.0047114188 0.02739539 -0.03430588 -0.0072237673 -235.91903 0 2134600 -235.91903 -235.91903 -0.0043636424 -0.033995944 0.0027157965 0.01818922 -235.91903 0 2134700 -235.91903 -235.91903 -0.0024164767 -0.0032055494 -0.0094549665 0.0054110858 -235.91903 0 2134800 -235.91903 -235.91903 -0.004496242 0.0072234915 0.0046455309 -0.025357748 -235.91903 0 2134900 -235.91903 -235.91903 -0.002304636 -0.0032370312 -0.0023087062 -0.0013681708 -235.91903 0 2135000 -235.91903 -235.91903 2.689586e-05 -0.0001408475 0.00019665261 2.4882465e-05 -235.91903 0 2135100 -235.91903 -235.91903 5.307637e-08 5.3281368e-08 4.9128693e-08 5.681905e-08 -235.91903 0 2135200 -235.91903 -235.91903 4.6039247e-10 -4.2337791e-09 1.8913546e-09 3.7236019e-09 -235.91903 0 2135228 -235.91903 -235.91903 -1.6296771e-09 -5.3235606e-10 -3.6928873e-09 -6.6378799e-10 -235.91903 0 Loop time of 25.989 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.918124348 -235.919029777 -235.919029777 Force two-norm initial, final = 0.643275 9.80835e-12 Force max component initial, final = 0.401822 8.03803e-12 Final line search alpha, max atom move = 1 8.03803e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.113 | 23.113 | 23.113 | 0.0 | 88.93 Neigh | 0.83604 | 0.83604 | 0.83604 | 0.0 | 3.22 Comm | 0.59116 | 0.59116 | 0.59116 | 0.0 | 2.27 Output | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Modify | 0.0040712 | 0.0040712 | 0.0040712 | 0.0 | 0.02 Other | | 1.444 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2135228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135228 -235.8767 -235.8767 43.074777 -155.25881 122.59952 161.88362 -235.8767 0 2135300 -235.87747 -235.87747 -13.932663 -5.2968708 -17.538832 -18.962285 -235.87747 0 2135400 -235.87749 -235.87749 -0.0017578835 -0.098625398 -0.63748001 0.73083175 -235.87749 0 2135500 -235.87749 -235.87749 0.14794069 -0.32049686 -0.026460964 0.79077989 -235.87749 0 2135600 -235.87749 -235.87749 -0.098601689 -0.16603244 -0.13203726 0.0022646416 -235.87749 0 2135700 -235.87749 -235.87749 -0.073411649 -0.079372919 -0.0068293233 -0.1340327 -235.87749 0 2135800 -235.87749 -235.87749 -0.013622533 -0.0095783945 -0.0074933978 -0.023795808 -235.87749 0 2135900 -235.87749 -235.87749 -0.019060491 0.0055886136 -0.016322848 -0.046447239 -235.87749 0 2136000 -235.87749 -235.87749 -0.00027320548 -0.0032847821 -0.0009997451 0.0034649107 -235.87749 0 2136100 -235.87749 -235.87749 -0.00018568796 -0.00015477557 -0.00027818838 -0.00012409994 -235.87749 0 2136193 -235.87749 -235.87749 -3.8302158e-06 -8.8429713e-06 -4.170776e-06 1.5230999e-06 -235.87749 0 Loop time of 19.1856 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 = -235.876697283 -235.877486808 -235.877486808 Force two-norm initial, final = 0.563198 2.17343e-08 Force max component initial, final = 0.352436 1.92586e-08 Final line search alpha, max atom move = 1 1.92586e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.272 | 17.272 | 17.272 | 0.0 | 90.03 Neigh | 0.54899 | 0.54899 | 0.54899 | 0.0 | 2.86 Comm | 0.38765 | 0.38765 | 0.38765 | 0.0 | 2.02 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.0029826 | 0.0029826 | 0.0029826 | 0.0 | 0.02 Other | | 0.9736 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2136193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136193 -235.84262 -235.84262 34.616907 -121.10811 91.844789 133.11404 -235.84262 0 2136200 -235.84298 -235.84298 2.8050458 7.2516606 4.6080571 -3.4445804 -235.84298 0 2136300 -235.84315 -235.84315 0.34827303 0.16862094 3.6497247 -2.7735265 -235.84315 0 2136400 -235.84315 -235.84315 0.59491655 0.16140009 1.0521058 0.57124371 -235.84315 0 2136500 -235.84315 -235.84315 0.51657961 0.75594246 0.41830735 0.37548904 -235.84315 0 2136600 -235.84315 -235.84315 -0.0065398712 -0.027634312 0.045426755 -0.037412056 -235.84315 0 2136700 -235.84315 -235.84315 -2.7048863e-05 -0.00012582019 1.4679858e-05 2.9993748e-05 -235.84315 0 2136727 -235.84315 -235.84315 2.7580813e-05 -6.5524332e-05 0.00011761883 3.0647945e-05 -235.84315 0 Loop time of 10.784 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.842616474 -235.843147124 -235.843147124 Force two-norm initial, final = 0.445693 4.83067e-07 Force max component initial, final = 0.289832 2.56085e-07 Final line search alpha, max atom move = 1 2.56085e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5205 | 9.5205 | 9.5205 | 0.0 | 88.28 Neigh | 0.31946 | 0.31946 | 0.31946 | 0.0 | 2.96 Comm | 0.196 | 0.196 | 0.196 | 0.0 | 1.82 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.02 Other | | 0.7461 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 2136727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136727 -235.8191 -235.8191 24.58347 -79.391781 60.497403 92.644787 -235.8191 0 2136800 -235.81935 -235.81935 -1.1073448 -0.093287941 -4.5347722 1.3060259 -235.81935 0 2136900 -235.81936 -235.81936 -0.063604013 0.53000724 -0.16775011 -0.55306917 -235.81936 0 2137000 -235.81936 -235.81936 -0.28534887 -0.18432185 -0.17653491 -0.49518986 -235.81936 0 2137100 -235.81936 -235.81936 -0.012035416 -0.073213273 -0.0074659491 0.044572974 -235.81936 0 2137200 -235.81936 -235.81936 0.065395367 0.052879542 0.064553317 0.078753243 -235.81936 0 2137300 -235.81936 -235.81936 0.10706523 0.04678183 0.09610799 0.17830588 -235.81936 0 2137400 -235.81936 -235.81936 0.037144264 0.035501988 0.046168043 0.029762761 -235.81936 0 2137500 -235.81936 -235.81936 0.0015655477 0.012897923 0.027815773 -0.036017053 -235.81936 0 2137600 -235.81936 -235.81936 0.0001881506 -1.2858564e-05 2.7775056e-05 0.0005495353 -235.81936 0 2137700 -235.81936 -235.81936 -3.1046903e-07 -2.0900747e-06 3.2569595e-06 -2.0982919e-06 -235.81936 0 2137800 -235.81936 -235.81936 -1.4481894e-06 -1.2330991e-06 -1.2962246e-06 -1.8152445e-06 -235.81936 0 2137900 -235.81936 -235.81936 1.9296537e-09 -4.9631423e-09 8.2481981e-09 2.5039052e-09 -235.81936 0 2137918 -235.81936 -235.81936 6.5284047e-10 6.7340738e-10 8.1495845e-10 4.7015559e-10 -235.81936 0 Loop time of 23.542 on 1 procs for 1191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819102974 -235.819359281 -235.819359281 Force two-norm initial, final = 0.300697 3.76595e-12 Force max component initial, final = 0.201735 1.77455e-12 Final line search alpha, max atom move = 1 1.77455e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.393 | 21.393 | 21.393 | 0.0 | 90.87 Neigh | 0.28694 | 0.28694 | 0.28694 | 0.0 | 1.22 Comm | 0.48153 | 0.48153 | 0.48153 | 0.0 | 2.05 Output | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.00 Modify | 0.0038347 | 0.0038347 | 0.0038347 | 0.0 | 0.02 Other | | 1.376 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2137918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137918 -235.80814 -235.80814 11.440637 -36.507902 27.642212 43.187602 -235.80814 0 2138000 -235.8082 -235.8082 -0.29601955 -2.0994587 -0.4725586 1.6839587 -235.8082 0 2138100 -235.8082 -235.8082 -0.22976892 -1.2810985 -0.31289794 0.90468968 -235.8082 0 2138200 -235.8082 -235.8082 0.37459195 -0.043808388 0.68642183 0.4811624 -235.8082 0 2138300 -235.8082 -235.8082 -0.093562708 -0.136832 0.029988783 -0.17384491 -235.8082 0 2138400 -235.8082 -235.8082 -0.077207852 0.0049162612 -0.18170091 -0.054838904 -235.8082 0 2138500 -235.8082 -235.8082 -0.078391596 -0.1646227 -0.027685247 -0.04286684 -235.8082 0 2138600 -235.8082 -235.8082 -0.025109731 -0.0051297351 -0.029673587 -0.040525872 -235.8082 0 2138700 -235.8082 -235.8082 -3.1967981e-05 -0.00075160192 0.0018380832 -0.0011823852 -235.8082 0 2138728 -235.8082 -235.8082 -0.00051166992 -0.00038990211 -0.00054125477 -0.00060385287 -235.8082 0 Loop time of 15.857 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 = -235.808137121 -235.808198027 -235.808198027 Force two-norm initial, final = 0.139221 2.02436e-06 Force max component initial, final = 0.094047 1.31495e-06 Final line search alpha, max atom move = 1 1.31495e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.642 | 14.642 | 14.642 | 0.0 | 92.34 Neigh | 0.05396 | 0.05396 | 0.05396 | 0.0 | 0.34 Comm | 0.47893 | 0.47893 | 0.47893 | 0.0 | 3.02 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0025954 | 0.0025954 | 0.0025954 | 0.0 | 0.02 Other | | 0.6791 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 2138728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138728 -235.81055 -235.81055 -2.5461369 7.372707 -5.5319406 -9.4791773 -235.81055 0 2138800 -235.81056 -235.81056 0.036955774 0.012037088 -0.067733219 0.16656345 -235.81056 0 2138900 -235.81056 -235.81056 0.17035081 0.35702804 0.26474192 -0.11071753 -235.81056 0 2139000 -235.81056 -235.81056 -0.052148703 -0.076545314 -0.1074735 0.027572708 -235.81056 0 2139100 -235.81056 -235.81056 -0.059715839 -0.15374994 -0.083033983 0.057636403 -235.81056 0 2139182 -235.81056 -235.81056 -0.01941672 -0.027681981 -0.015984131 -0.014584047 -235.81056 0 Loop time of 8.85247 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.810548404 -235.810557165 -235.810557165 Force two-norm initial, final = 0.0302238 7.67334e-05 Force max component initial, final = 0.0206428 6.02821e-05 Final line search alpha, max atom move = 1 6.02821e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1625 | 8.1625 | 8.1625 | 0.0 | 92.21 Neigh | 0.056987 | 0.056987 | 0.056987 | 0.0 | 0.64 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 1.71 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.02 Other | | 0.48 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139182 -235.82614 -235.82614 -16.107386 50.323106 -37.911024 -60.73424 -235.82614 0 2139200 -235.82623 -235.82623 1.3549987 1.027886 1.437096 1.6000142 -235.82623 0 2139300 -235.82625 -235.82625 -0.80995847 -2.1745806 0.44821693 -0.70351171 -235.82625 0 2139400 -235.82625 -235.82625 -0.00061544802 -0.2496594 0.11219036 0.13562269 -235.82625 0 2139500 -235.82625 -235.82625 -0.064982313 -0.045735325 -0.071102503 -0.07810911 -235.82625 0 2139600 -235.82625 -235.82625 0.0013765228 -0.0030134281 0.00058709531 0.0065559011 -235.82625 0 2139700 -235.82625 -235.82625 -3.11712e-05 -2.2506316e-05 -3.9072523e-05 -3.193476e-05 -235.82625 0 2139800 -235.82625 -235.82625 -2.3303898e-07 -1.5353034e-07 -3.5772865e-07 -1.8785794e-07 -235.82625 0 2139862 -235.82625 -235.82625 -7.1843036e-09 -5.7780574e-08 -2.0476219e-07 2.4098985e-07 -235.82625 0 Loop time of 13.4448 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.826139887 -235.826253231 -235.826253231 Force two-norm initial, final = 0.19336 8.18047e-10 Force max component initial, final = 0.13226 5.24814e-10 Final line search alpha, max atom move = 1 5.24814e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.291 | 12.291 | 12.291 | 0.0 | 91.42 Neigh | 0.17476 | 0.17476 | 0.17476 | 0.0 | 1.30 Comm | 0.30296 | 0.30296 | 0.30296 | 0.0 | 2.25 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.02 Other | | 0.6735 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 2139862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139862 -235.85367 -235.85367 -28.24607 91.418806 -69.523165 -106.63385 -235.85367 0 2139900 -235.85399 -235.85399 -2.4028343 4.440617 -3.2572245 -8.3918955 -235.85399 0 2140000 -235.85401 -235.85401 -0.035376202 -0.23686118 0.81111082 -0.68037825 -235.85401 0 2140100 -235.85401 -235.85401 -0.56954726 -0.082797096 -0.84542669 -0.78041798 -235.85401 0 2140200 -235.85401 -235.85401 0.87437944 1.3270536 0.6664911 0.62959362 -235.85401 0 2140300 -235.85401 -235.85401 0.040694789 0.01618875 0.070467488 0.03542813 -235.85401 0 2140400 -235.85401 -235.85401 0.0078292869 0.013218273 0.0033099189 0.0069596686 -235.85401 0 2140500 -235.85401 -235.85401 0.0077313443 0.014884504 -0.0011349966 0.0094445253 -235.85401 0 2140600 -235.85401 -235.85401 -5.0386114e-07 -0.0001156145 0.00012606667 -1.1963754e-05 -235.85401 0 2140700 -235.85401 -235.85401 5.5168863e-09 1.1797251e-08 3.027819e-09 1.7255884e-09 -235.85401 0 2140778 -235.85401 -235.85401 4.465657e-09 -4.670647e-09 3.7413795e-09 1.4326238e-08 -235.85401 0 Loop time of 18.2818 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.853671101 -235.85401261 -235.85401261 Force two-norm initial, final = 0.345912 3.45125e-11 Force max component initial, final = 0.232206 3.11983e-11 Final line search alpha, max atom move = 1 3.11983e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.415 | 16.415 | 16.415 | 0.0 | 89.79 Neigh | 0.4353 | 0.4353 | 0.4353 | 0.0 | 2.38 Comm | 0.53653 | 0.53653 | 0.53653 | 0.0 | 2.93 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.0030036 | 0.0030036 | 0.0030036 | 0.0 | 0.02 Other | | 0.8918 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2140778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140778 -235.89072 -235.89072 -37.771839 128.55991 -99.716272 -142.15916 -235.89072 0 2140800 -235.89125 -235.89125 0.86407911 -0.40292292 0.32856083 2.6665994 -235.89125 0 2140900 -235.89133 -235.89133 0.44628103 0.59530794 1.8130453 -1.0695101 -235.89133 0 2141000 -235.89133 -235.89133 -0.091849233 0.078448233 -0.41314042 0.059144489 -235.89133 0 2141100 -235.89133 -235.89133 0.14438405 0.24291009 -0.29313279 0.48337485 -235.89133 0 2141200 -235.89133 -235.89133 0.060938688 -0.090941482 0.021643444 0.2521141 -235.89133 0 2141300 -235.89133 -235.89133 0.00023194583 -0.00014075951 -0.00083949157 0.0016760886 -235.89133 0 2141400 -235.89133 -235.89133 4.9387294e-05 0.00018085479 -0.00011279719 8.0104286e-05 -235.89133 0 2141500 -235.89133 -235.89133 1.2145602e-07 -4.5535762e-07 7.8329855e-07 3.6427127e-08 -235.89133 0 2141600 -235.89133 -235.89133 6.1324444e-09 6.3550265e-09 8.0806051e-09 3.9617015e-09 -235.89133 0 2141682 -235.89133 -235.89133 -4.9253683e-11 5.3616719e-10 -7.1029407e-10 2.6365834e-11 -235.89133 0 Loop time of 18.0819 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.890715574 -235.891332244 -235.891332244 Force two-norm initial, final = 0.476427 3.84071e-12 Force max component initial, final = 0.309543 1.54669e-12 Final line search alpha, max atom move = 1 1.54669e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.148 | 16.148 | 16.148 | 0.0 | 89.30 Neigh | 0.44589 | 0.44589 | 0.44589 | 0.0 | 2.47 Comm | 0.44711 | 0.44711 | 0.44711 | 0.0 | 2.47 Output | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.09 Modify | 0.0028052 | 0.0028052 | 0.0028052 | 0.0 | 0.02 Other | | 1.022 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 68 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 : 2141682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141682 -235.93352 -235.93352 -42.984467 160.82939 -127.66596 -162.11683 -235.93352 0 2141700 -235.93422 -235.93422 -7.6309601 -1.7966979 11.187637 -32.28382 -235.93422 0 2141800 -235.93434 -235.93434 1.0599132 0.72543766 1.6321536 0.82214835 -235.93434 0 2141900 -235.93434 -235.93434 -0.0042736977 0.043812994 0.070069915 -0.126704 -235.93434 0 2142000 -235.93434 -235.93434 0.026115143 -0.026791435 0.38282344 -0.27768658 -235.93434 0 2142100 -235.93434 -235.93434 -0.0014846069 -0.0015685478 -0.0017417802 -0.0011434928 -235.93434 0 2142195 -235.93434 -235.93434 7.7552322e-05 6.6333785e-05 7.2219148e-05 9.4104032e-05 -235.93434 0 Loop time of 10.3948 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.933515836 -235.934344965 -235.934344965 Force two-norm initial, final = 0.576109 3.48026e-07 Force max component initial, final = 0.352967 2.04903e-07 Final line search alpha, max atom move = 1 2.04903e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0525 | 9.0525 | 9.0525 | 0.0 | 87.09 Neigh | 0.33616 | 0.33616 | 0.33616 | 0.0 | 3.23 Comm | 0.32408 | 0.32408 | 0.32408 | 0.0 | 3.12 Output | 0.016515 | 0.016515 | 0.016515 | 0.0 | 0.16 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 0.6641 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142195 -235.97678 -235.97678 -42.467046 186.74296 -152.64499 -161.49911 -235.97678 0 2142200 -235.97732 -235.97732 -88.680134 -49.434482 -193.11338 -23.492537 -235.97732 0 2142300 -235.97764 -235.97764 -4.0487233 -3.2744956 -5.8042367 -3.0674375 -235.97764 0 2142400 -235.97765 -235.97765 -0.25212121 1.7490393 -0.53973938 -1.9656635 -235.97765 0 2142500 -235.97765 -235.97765 -0.11349105 -0.29638002 -0.35039956 0.30630644 -235.97765 0 2142600 -235.97765 -235.97765 0.32328297 0.44835807 0.79405849 -0.27256766 -235.97765 0 2142700 -235.97765 -235.97765 -0.20014339 -0.19431754 -0.16125267 -0.24485995 -235.97765 0 2142800 -235.97765 -235.97765 0.087259026 0.060898587 -0.031327453 0.23220594 -235.97765 0 2142900 -235.97765 -235.97765 0.0054052759 0.006941491 0.0029166455 0.0063576912 -235.97765 0 2143000 -235.97765 -235.97765 -4.1283508e-06 -0.00036488602 -0.00025548175 0.00060798271 -235.97765 0 2143100 -235.97765 -235.97765 -1.1759031e-07 1.9455646e-06 -1.3002533e-06 -9.9808217e-07 -235.97765 0 2143200 -235.97765 -235.97765 -2.7061413e-08 -9.6236726e-09 -3.8595946e-08 -3.2964622e-08 -235.97765 0 2143250 -235.97765 -235.97765 5.8943132e-09 4.2598801e-09 1.4489146e-08 -1.0660864e-09 -235.97765 0 Loop time of 21.3313 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.976776633 -235.977647192 -235.977647192 Force two-norm initial, final = 0.637833 3.42726e-11 Force max component initial, final = 0.406541 3.15471e-11 Final line search alpha, max atom move = 1 3.15471e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.818 | 18.818 | 18.818 | 0.0 | 88.22 Neigh | 0.75216 | 0.75216 | 0.75216 | 0.0 | 3.53 Comm | 0.50045 | 0.50045 | 0.50045 | 0.0 | 2.35 Output | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.00 Modify | 0.0031049 | 0.0031049 | 0.0031049 | 0.0 | 0.01 Other | | 1.257 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2143250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143250 -236.01372 -236.01372 -36.726669 201.27405 -173.19668 -138.25737 -236.01372 0 2143300 -236.01439 -236.01439 0.98468063 4.5747156 -3.0889848 1.468311 -236.01439 0 2143400 -236.01441 -236.01441 0.022789183 -0.20275983 0.17205721 0.099070171 -236.01441 0 2143500 -236.01441 -236.01441 -0.24488341 0.082329538 -0.3088957 -0.50808406 -236.01441 0 2143600 -236.01441 -236.01441 0.018035228 0.059860503 0.20486517 -0.21061999 -236.01441 0 2143700 -236.01441 -236.01441 0.030916692 0.035346202 0.049409801 0.0079940729 -236.01441 0 2143800 -236.01441 -236.01441 0.00050386044 0.003653982 -0.0046383972 0.0024959966 -236.01441 0 2143900 -236.01441 -236.01441 0.00036764751 0.00036645336 0.00016940589 0.00056708327 -236.01441 0 2144000 -236.01441 -236.01441 4.1900164e-07 7.1591842e-06 -6.6656897e-06 7.6351044e-07 -236.01441 0 2144100 -236.01441 -236.01441 2.0719704e-08 4.0450536e-08 -5.5910136e-09 2.7299588e-08 -236.01441 0 2144191 -236.01441 -236.01441 -9.162e-11 -7.5816852e-10 -1.4119498e-09 1.8952583e-09 -236.01441 0 Loop time of 18.8729 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 = -236.013716406 -236.014411117 -236.014411117 Force two-norm initial, final = 0.655852 7.16846e-12 Force max component initial, final = 0.43813 4.12587e-12 Final line search alpha, max atom move = 1 4.12587e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.904 | 16.904 | 16.904 | 0.0 | 89.57 Neigh | 0.47497 | 0.47497 | 0.47497 | 0.0 | 2.52 Comm | 0.38546 | 0.38546 | 0.38546 | 0.0 | 2.04 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0031145 | 0.0031145 | 0.0031145 | 0.0 | 0.02 Other | | 1.105 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 2144191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144191 -236.03646 -236.03646 -21.174836 205.051 -186.77277 -81.802734 -236.03646 0 2144200 -236.03675 -236.03675 7.0510807 0.23212705 15.178599 5.7425158 -236.03675 0 2144300 -236.03682 -236.03682 -1.1129606 -1.7963598 -0.76633889 -0.77618322 -236.03682 0 2144400 -236.03682 -236.03682 -0.48753208 -0.77478053 -0.0079636131 -0.67985209 -236.03682 0 2144500 -236.03682 -236.03682 -0.029975429 0.3350124 -0.58404527 0.15910658 -236.03682 0 2144600 -236.03682 -236.03682 -0.38454118 -0.2423737 -0.21372733 -0.69752251 -236.03682 0 2144700 -236.03682 -236.03682 0.0026442695 0.17885121 -0.076741291 -0.094177109 -236.03682 0 2144800 -236.03682 -236.03682 -0.028866403 -0.2468182 0.15012428 0.010094719 -236.03682 0 2144900 -236.03682 -236.03682 0.0044516224 -0.00068608083 0.010776378 0.0032645699 -236.03682 0 2145000 -236.03682 -236.03682 0.017928265 -0.0027189499 0.02632468 0.030179064 -236.03682 0 2145100 -236.03682 -236.03682 0.013541883 -0.0026321664 0.01881983 0.024437985 -236.03682 0 2145200 -236.03682 -236.03682 0.0053152272 -7.7355307e-05 0.0068061495 0.0092168875 -236.03682 0 2145300 -236.03682 -236.03682 0.001916675 -0.00084689296 0.0048535712 0.0017433468 -236.03682 0 2145400 -236.03682 -236.03682 -5.706361e-09 -8.8619079e-09 -1.3787256e-08 5.5300805e-09 -236.03682 0 2145500 -236.03682 -236.03682 -1.1704291e-09 -1.8869989e-09 2.4291159e-09 -4.0534043e-09 -236.03682 0 2145576 -236.03682 -236.03682 -8.1385072e-10 -3.0060668e-09 1.9881429e-10 3.6570035e-10 -236.03682 0 Loop time of 27.2498 on 1 procs for 1385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.036456028 -236.036822072 -236.036822072 Force two-norm initial, final = 0.631106 6.64365e-12 Force max component initial, final = 0.446312 6.5402e-12 Final line search alpha, max atom move = 1 6.5402e-12 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.819 | 24.819 | 24.819 | 0.0 | 91.08 Neigh | 0.20206 | 0.20206 | 0.20206 | 0.0 | 0.74 Comm | 0.49031 | 0.49031 | 0.49031 | 0.0 | 1.80 Output | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.00 Modify | 0.0042422 | 0.0042422 | 0.0042422 | 0.0 | 0.02 Other | | 1.733 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 2145576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145576 -236.03694 -236.03694 -0.51497715 192.64554 -192.57742 -1.6130465 -236.03694 0 2145600 -236.03711 -236.03711 0.77309161 0.89121849 0.83493101 0.59312534 -236.03711 0 2145700 -236.03711 -236.03711 -0.65533279 -0.5921368 -0.099435182 -1.2744264 -236.03711 0 2145800 -236.03711 -236.03711 -0.24488823 -0.11226953 0.090818218 -0.71321338 -236.03711 0 2145900 -236.03711 -236.03711 -0.025414338 -0.051329327 0.19188547 -0.21679916 -236.03711 0 2146000 -236.03711 -236.03711 -0.078706822 0.014144636 -0.10635311 -0.14391199 -236.03711 0 2146100 -236.03711 -236.03711 0.15062108 0.16547417 0.15084602 0.13554304 -236.03711 0 2146200 -236.03711 -236.03711 -0.092297656 -0.055864873 -0.022856959 -0.19817114 -236.03711 0 2146300 -236.03711 -236.03711 -0.097815252 -0.19679218 -0.036509171 -0.060144407 -236.03711 0 2146400 -236.03711 -236.03711 -0.054549812 0.02409149 0.005009467 -0.19275039 -236.03711 0 2146500 -236.03711 -236.03711 -0.00024461511 -0.0029040372 -0.0069555436 0.0091257355 -236.03711 0 2146576 -236.03711 -236.03711 -0.0019380895 0.0075005237 0.0019895879 -0.01530438 -236.03711 0 Loop time of 19.761 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.036940741 -236.037113293 -236.037113293 Force two-norm initial, final = 0.593059 5.02025e-05 Force max component initial, final = 0.419289 3.33093e-05 Final line search alpha, max atom move = 1 3.33093e-05 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.187 | 18.187 | 18.187 | 0.0 | 92.04 Neigh | 0.14382 | 0.14382 | 0.14382 | 0.0 | 0.73 Comm | 0.32771 | 0.32771 | 0.32771 | 0.0 | 1.66 Output | 0.016792 | 0.016792 | 0.016792 | 0.0 | 0.08 Modify | 0.0030217 | 0.0030217 | 0.0030217 | 0.0 | 0.02 Other | | 1.082 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 2146576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146576 -236.00871 -236.00871 28.442845 165.64676 -189.01868 108.70045 -236.00871 0 2146600 -236.00916 -236.00916 1.9973321 1.0123463 1.4945626 3.4850873 -236.00916 0 2146700 -236.0092 -236.0092 0.054857435 -0.47934105 3.3486221 -2.7047088 -236.0092 0 2146800 -236.0092 -236.0092 0.30180163 0.894742 -0.2768464 0.28750928 -236.0092 0 2146900 -236.0092 -236.0092 -0.32841988 -0.81061853 -0.80079439 0.62615326 -236.0092 0 2147000 -236.0092 -236.0092 0.05415972 -0.10690565 0.077034506 0.19235031 -236.0092 0 2147100 -236.0092 -236.0092 0.10151992 0.080284009 0.11318767 0.11108809 -236.0092 0 2147200 -236.0092 -236.0092 0.065217857 0.069253734 -0.019472996 0.14587283 -236.0092 0 2147300 -236.0092 -236.0092 -0.035120401 -0.018097451 -0.080712313 -0.0065514403 -236.0092 0 2147400 -236.0092 -236.0092 0.0001731226 0.0065193308 -0.003650799 -0.002349164 -236.0092 0 2147500 -236.0092 -236.0092 0.00011290046 0.00054997597 -0.00087707019 0.0006657956 -236.0092 0 2147600 -236.0092 -236.0092 -0.00037397246 -0.00012300768 -0.00092914885 -6.9760838e-05 -236.0092 0 2147696 -236.0092 -236.0092 1.506941e-06 1.5901918e-06 1.5676741e-06 1.362957e-06 -236.0092 0 Loop time of 22.5497 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.008713171 -236.009200035 -236.009200035 Force two-norm initial, final = 0.59909 6.02078e-09 Force max component initial, final = 0.411389 3.46024e-09 Final line search alpha, max atom move = 1 3.46024e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.299 | 20.299 | 20.299 | 0.0 | 90.02 Neigh | 0.43568 | 0.43568 | 0.43568 | 0.0 | 1.93 Comm | 0.4419 | 0.4419 | 0.4419 | 0.0 | 1.96 Output | 0.016892 | 0.016892 | 0.016892 | 0.0 | 0.07 Modify | 0.019918 | 0.019918 | 0.019918 | 0.0 | 0.09 Other | | 1.336 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 2147696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147696 -235.94874 -235.94874 59.501994 124.76667 -176.54427 230.28358 -235.94874 0 2147700 -235.94978 -235.94978 -30.785793 -76.616693 122.01295 -137.75363 -235.94978 0 2147800 -235.95036 -235.95036 -4.5103892 -2.1524737 -5.7777182 -5.6009758 -235.95036 0 2147900 -235.95037 -235.95037 -0.4722352 -1.2950601 0.51180033 -0.63344587 -235.95037 0 2148000 -235.95037 -235.95037 -0.031397518 -0.08019582 0.015872681 -0.029869413 -235.95037 0 2148100 -235.95037 -235.95037 0.10069176 0.068166394 0.10329798 0.13061091 -235.95037 0 2148200 -235.95037 -235.95037 0.098627394 0.044463172 0.011517475 0.23990154 -235.95037 0 2148300 -235.95037 -235.95037 0.014705787 -0.02307461 0.020141679 0.047050292 -235.95037 0 2148400 -235.95037 -235.95037 0.0099565646 0.19188219 -0.13038061 -0.031631879 -235.95037 0 2148500 -235.95037 -235.95037 -0.042649172 -0.030508157 -0.044114109 -0.053325249 -235.95037 0 2148600 -235.95037 -235.95037 -0.0037447002 -0.022664425 0.007627706 0.0038026189 -235.95037 0 2148700 -235.95037 -235.95037 0.012552521 0.025864193 -0.00061964666 0.012413018 -235.95037 0 2148800 -235.95037 -235.95037 -0.0051294695 -0.030161988 0.024406113 -0.009632534 -235.95037 0 2148880 -235.95037 -235.95037 -0.00016197693 -0.00025325285 -0.00011347688 -0.00011920105 -235.95037 0 Loop time of 23.8276 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.948743749 -235.950368415 -235.950368415 Force two-norm initial, final = 0.698946 6.70614e-07 Force max component initial, final = 0.501232 5.51209e-07 Final line search alpha, max atom move = 1 5.51209e-07 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.491 | 21.491 | 21.491 | 0.0 | 90.19 Neigh | 0.46106 | 0.46106 | 0.46106 | 0.0 | 1.93 Comm | 0.59611 | 0.59611 | 0.59611 | 0.0 | 2.50 Output | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.00 Modify | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.02 Other | | 1.275 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 73 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 : 2148880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148880 -235.85861 -235.85861 90.787001 74.565974 -157.01897 354.814 -235.85861 0 2148900 -235.86167 -235.86167 -24.626794 -30.824456 -34.291064 -8.7648616 -235.86167 0 2149000 -235.86213 -235.86213 1.8054769 -0.60688257 2.6824371 3.3408762 -235.86213 0 2149100 -235.86214 -235.86214 -0.42037914 -0.9596587 -1.6317107 1.330232 -235.86214 0 2149200 -235.86214 -235.86214 -0.65995514 -0.68742546 -2.6181144 1.3256744 -235.86214 0 2149300 -235.86214 -235.86214 -0.030674022 -0.0091641859 -0.057303161 -0.025554719 -235.86214 0 2149400 -235.86214 -235.86214 -0.014330961 -0.17629754 0.16554078 -0.032236121 -235.86214 0 2149500 -235.86214 -235.86214 0.016310234 0.066699921 -0.0730386 0.05526938 -235.86214 0 2149600 -235.86214 -235.86214 3.629912e-05 0.00017686284 2.3152003e-05 -9.1117482e-05 -235.86214 0 2149700 -235.86214 -235.86214 9.9298783e-08 3.4527927e-08 2.4163261e-08 2.3920516e-07 -235.86214 0 2149787 -235.86214 -235.86214 -1.0235852e-09 -3.0725401e-09 -1.6416679e-09 1.6434525e-09 -235.86214 0 Loop time of 18.5607 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.858609319 -235.86214201 -235.86214201 Force two-norm initial, final = 0.881073 1.05019e-11 Force max component initial, final = 0.772391 6.68968e-12 Final line search alpha, max atom move = 1 6.68968e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 88.60 Neigh | 0.72114 | 0.72114 | 0.72114 | 0.0 | 3.89 Comm | 0.51586 | 0.51586 | 0.51586 | 0.0 | 2.78 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0028677 | 0.0028677 | 0.0028677 | 0.0 | 0.02 Other | | 0.8755 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 2149787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149787 -235.74415 -235.74415 117.17722 21.044992 -133.37687 463.86354 -235.74415 0 2149800 -235.74863 -235.74863 -18.251423 6.4364484 -17.424081 -43.766637 -235.74863 0 2149900 -235.74986 -235.74986 2.5204149 -4.6113322 4.7082968 7.4642801 -235.74986 0 2150000 -235.74989 -235.74989 0.2146627 0.35815281 0.1960786 0.089756676 -235.74989 0 2150100 -235.74989 -235.74989 -0.23602313 0.34714301 -0.3333729 -0.72183949 -235.74989 0 2150200 -235.74989 -235.74989 0.021534791 0.038982612 -0.0064287992 0.032050561 -235.74989 0 2150300 -235.74989 -235.74989 0.015746043 -0.0058896226 0.04075742 0.012370332 -235.74989 0 2150400 -235.74989 -235.74989 0.00049411835 0.0040813984 -0.0062882109 0.0036891675 -235.74989 0 2150500 -235.74989 -235.74989 4.0570985e-05 -0.00053241191 -0.0020639956 0.0027181205 -235.74989 0 2150600 -235.74989 -235.74989 1.8709202e-07 2.1856411e-09 3.3694323e-07 2.2214718e-07 -235.74989 0 2150601 -235.74989 -235.74989 -1.3117681e-07 2.126577e-06 3.2762431e-06 -5.7963506e-06 -235.74989 0 Loop time of 17.0368 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.744151924 -235.749890765 -235.749890765 Force two-norm initial, final = 1.08049 1.52408e-08 Force max component initial, final = 1.01 1.26181e-08 Final line search alpha, max atom move = 1 1.26181e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.917 | 14.917 | 14.917 | 0.0 | 87.56 Neigh | 0.83167 | 0.83167 | 0.83167 | 0.0 | 4.88 Comm | 0.37358 | 0.37358 | 0.37358 | 0.0 | 2.19 Output | 0.016787 | 0.016787 | 0.016787 | 0.0 | 0.10 Modify | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 0.02 Other | | 0.8947 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2150601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150601 -235.61378 -235.61378 136.62502 -28.610641 -108.46302 546.94873 -235.61378 0 2150700 -235.62134 -235.62134 -15.440558 -19.636023 10.439862 -37.125512 -235.62134 0 2150800 -235.62139 -235.62139 1.0714332 0.69963264 0.85470133 1.6599655 -235.62139 0 2150900 -235.62139 -235.62139 -0.15513835 -0.16242922 0.15522401 -0.45820982 -235.62139 0 2151000 -235.62139 -235.62139 0.051748971 0.039597266 0.035644871 0.080004774 -235.62139 0 2151100 -235.62139 -235.62139 -0.00030797053 -0.021966343 0.00045584927 0.020586582 -235.62139 0 2151200 -235.62139 -235.62139 0.0020211807 0.0026258118 0.0032838583 0.00015387204 -235.62139 0 2151232 -235.62139 -235.62139 -0.0029128792 -0.0071280856 -0.0072289877 0.0056184358 -235.62139 0 Loop time of 13.5838 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.613782048 -235.621394791 -235.621394791 Force two-norm initial, final = 1.24943 2.55154e-05 Force max component initial, final = 1.19125 1.57514e-05 Final line search alpha, max atom move = 1 1.57514e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 84.83 Neigh | 1.0069 | 1.0069 | 1.0069 | 0.0 | 7.41 Comm | 0.26762 | 0.26762 | 0.26762 | 0.0 | 1.97 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.034621 | 0.034621 | 0.034621 | 0.0 | 0.25 Other | | 0.7518 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 145 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 : 2151232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151232 -235.47629 -235.47629 147.16919 -67.678914 -84.997416 594.18391 -235.47629 0 2151300 -235.48478 -235.48478 4.8367959 5.519441 2.1245348 6.8664119 -235.48478 0 2151400 -235.48499 -235.48499 -0.19349651 -1.8530899 1.9597813 -0.68718095 -235.48499 0 2151500 -235.48499 -235.48499 0.50846984 0.24508089 0.98258347 0.29774517 -235.48499 0 2151600 -235.48499 -235.48499 0.070862186 0.075054931 0.078209818 0.059321807 -235.48499 0 2151700 -235.48499 -235.48499 0.00031760223 -0.0012616371 0.0028381299 -0.000623686 -235.48499 0 2151800 -235.48499 -235.48499 0.00058144579 0.00074001641 0.0002673858 0.00073693515 -235.48499 0 2151900 -235.48499 -235.48499 7.245841e-06 3.532436e-05 -2.1803109e-05 8.2162718e-06 -235.48499 0 2152000 -235.48499 -235.48499 -1.4452095e-06 -1.3893521e-06 -1.4244651e-06 -1.5218113e-06 -235.48499 0 2152046 -235.48499 -235.48499 -4.0551216e-09 -8.8032586e-09 -3.7628497e-09 4.0074361e-10 -235.48499 0 Loop time of 16.8452 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47628938 -235.484988915 -235.484988915 Force two-norm initial, final = 1.3517 2.14216e-11 Force max component initial, final = 1.29458 1.91911e-11 Final line search alpha, max atom move = 1 1.91911e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.899 | 14.899 | 14.899 | 0.0 | 88.45 Neigh | 0.64593 | 0.64593 | 0.64593 | 0.0 | 3.83 Comm | 0.43202 | 0.43202 | 0.43202 | 0.0 | 2.56 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.035138 | 0.035138 | 0.035138 | 0.0 | 0.21 Other | | 0.8326 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 97 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 : 2152046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152046 -235.33935 -235.33935 150.16318 -96.082592 -64.846817 611.41895 -235.33935 0 2152100 -235.34795 -235.34795 -42.011333 -67.748296 3.5108324 -61.796535 -235.34795 0 2152200 -235.34822 -235.34822 -8.4419907 -6.7933844 -12.269742 -6.2628461 -235.34822 0 2152300 -235.34823 -235.34823 -0.38763128 0.66043188 -0.83567795 -0.98764778 -235.34823 0 2152400 -235.34823 -235.34823 0.026844443 0.0062368291 0.050822125 0.023474375 -235.34823 0 2152500 -235.34823 -235.34823 0.19916911 0.41518968 -0.070108454 0.25242611 -235.34823 0 2152600 -235.34823 -235.34823 -0.0041708114 0.0028141119 -0.010485834 -0.0048407123 -235.34823 0 2152700 -235.34823 -235.34823 0.0014155761 0.026305817 0.0063789891 -0.028438078 -235.34823 0 2152800 -235.34823 -235.34823 -0.00025004303 0.0011330442 -0.0010275904 -0.00085558295 -235.34823 0 2152900 -235.34823 -235.34823 -4.5539803e-08 -3.2729014e-07 -5.3980385e-07 7.3047459e-07 -235.34823 0 2153000 -235.34823 -235.34823 7.0339944e-09 4.6969239e-09 1.7314513e-08 -9.0945393e-10 -235.34823 0 Loop time of 19.932 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33934716 -235.348226752 -235.348226752 Force two-norm initial, final = 1.3919 4.06875e-11 Force max component initial, final = 1.33265 3.77534e-11 Final line search alpha, max atom move = 1 3.77534e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.432 | 17.432 | 17.432 | 0.0 | 87.46 Neigh | 0.9247 | 0.9247 | 0.9247 | 0.0 | 4.64 Comm | 0.54188 | 0.54188 | 0.54188 | 0.0 | 2.72 Output | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.10 Modify | 0.019443 | 0.019443 | 0.019443 | 0.0 | 0.10 Other | | 0.9931 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 137 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 : 2153000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153000 -235.20893 -235.20893 145.5956 -112.64629 -48.273333 597.70643 -235.20893 0 2153100 -235.21712 -235.21712 2.2861253 1.5748984 2.5101529 2.7733245 -235.21712 0 2153200 -235.21719 -235.21719 0.00036743936 0.36319933 0.13340934 -0.49550636 -235.21719 0 2153300 -235.2172 -235.2172 0.26008156 -0.70872559 0.42799737 1.0609729 -235.2172 0 2153400 -235.2172 -235.2172 0.14367441 0.21623955 0.2179484 -0.0031647421 -235.2172 0 2153500 -235.2172 -235.2172 0.26592583 0.10089548 0.25717969 0.43970231 -235.2172 0 2153600 -235.2172 -235.2172 -0.050208838 -0.0001137863 -0.093617483 -0.056895244 -235.2172 0 2153700 -235.2172 -235.2172 -0.0019957799 -0.0097212197 0.021197334 -0.017463453 -235.2172 0 2153800 -235.2172 -235.2172 -0.00031371688 -0.00029255006 -0.00033530409 -0.0003132965 -235.2172 0 2153900 -235.2172 -235.2172 -3.7605604e-07 1.3511625e-07 -6.3435167e-07 -6.2893271e-07 -235.2172 0 2154000 -235.2172 -235.2172 -2.1643648e-07 -1.7154027e-07 -2.316859e-07 -2.4608327e-07 -235.2172 0 2154076 -235.2172 -235.2172 1.7475956e-08 1.0723141e-08 -4.7797778e-08 8.9502505e-08 -235.2172 0 Loop time of 22.2632 on 1 procs for 1076 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2089286 -235.217197027 -235.217197027 Force two-norm initial, final = 1.36413 2.23762e-10 Force max component initial, final = 1.3033 1.95133e-10 Final line search alpha, max atom move = 1 1.95133e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.389 | 19.389 | 19.389 | 0.0 | 87.09 Neigh | 1.0848 | 1.0848 | 1.0848 | 0.0 | 4.87 Comm | 0.60004 | 0.60004 | 0.60004 | 0.0 | 2.70 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0031555 | 0.0031555 | 0.0031555 | 0.0 | 0.01 Other | | 1.185 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 154 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 : 2154076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154076 -235.08928 -235.08928 135.54734 -117.97778 -35.545885 560.16568 -235.08928 0 2154100 -235.09555 -235.09555 52.116757 -47.54281 107.97336 95.919721 -235.09555 0 2154200 -235.0964 -235.0964 0.71797819 1.2967215 2.0868107 -1.2295976 -235.0964 0 2154300 -235.0964 -235.0964 -0.54143688 -0.61561477 -1.2735616 0.26486576 -235.0964 0 2154400 -235.0964 -235.0964 0.37197952 0.67160565 0.39827206 0.046060863 -235.0964 0 2154500 -235.0964 -235.0964 -0.023972734 -0.0040456327 0.036738014 -0.10461058 -235.0964 0 2154600 -235.0964 -235.0964 -0.0046324798 -0.016249524 0.013449928 -0.011097844 -235.0964 0 2154700 -235.0964 -235.0964 -0.0038102352 0.015908012 -0.022759861 -0.0045788569 -235.0964 0 2154800 -235.0964 -235.0964 0.0039019945 0.032993695 -0.054072266 0.032784554 -235.0964 0 2154900 -235.0964 -235.0964 2.8556008e-06 6.2275237e-06 -3.7207153e-06 6.0599941e-06 -235.0964 0 2155000 -235.0964 -235.0964 1.0470637e-08 2.4290168e-08 5.3250853e-09 1.7966574e-09 -235.0964 0 2155032 -235.0964 -235.0964 4.6589756e-08 7.0002335e-09 7.7127377e-08 5.5641657e-08 -235.0964 0 Loop time of 19.536 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.089277316 -235.0964017 -235.0964017 Force two-norm initial, final = 1.28192 2.09116e-10 Force max component initial, final = 1.22196 1.68304e-10 Final line search alpha, max atom move = 1 1.68304e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 88.61 Neigh | 0.77108 | 0.77108 | 0.77108 | 0.0 | 3.95 Comm | 0.38573 | 0.38573 | 0.38573 | 0.0 | 1.97 Output | 0.016904 | 0.016904 | 0.016904 | 0.0 | 0.09 Modify | 0.023195 | 0.023195 | 0.023195 | 0.0 | 0.12 Other | | 1.029 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 2155032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155032 -234.98323 -234.98323 122.24487 -114.60563 -25.504112 506.84436 -234.98323 0 2155100 -234.98884 -234.98884 6.6802487 1.1797248 11.171771 7.68925 -234.98884 0 2155200 -234.98895 -234.98895 -2.5298041 -0.90314139 -0.71199898 -5.974272 -234.98895 0 2155300 -234.98896 -234.98896 0.33333154 0.29490397 0.34319958 0.36189107 -234.98896 0 2155400 -234.98896 -234.98896 -0.066774735 -0.025693653 -0.082619735 -0.092010818 -234.98896 0 2155500 -234.98896 -234.98896 -0.0075596923 -0.005163166 -0.015589224 -0.0019266873 -234.98896 0 2155600 -234.98896 -234.98896 -0.00066277912 0.0012969462 -0.0024955317 -0.00078975185 -234.98896 0 2155700 -234.98896 -234.98896 -0.00055390069 2.3999411e-05 -0.0021294354 0.00044373389 -234.98896 0 2155800 -234.98896 -234.98896 -1.568524e-07 1.4522209e-05 1.1819833e-05 -2.6812599e-05 -234.98896 0 2155849 -234.98896 -234.98896 3.4628096e-08 1.6609213e-08 1.8942378e-08 6.8332697e-08 -234.98896 0 Loop time of 16.9495 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.983228706 -234.988957929 -234.988957929 Force two-norm initial, final = 1.16234 1.91187e-10 Force max component initial, final = 1.10609 1.4911e-10 Final line search alpha, max atom move = 1 1.4911e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.836 | 14.836 | 14.836 | 0.0 | 87.53 Neigh | 0.74872 | 0.74872 | 0.74872 | 0.0 | 4.42 Comm | 0.27473 | 0.27473 | 0.27473 | 0.0 | 1.62 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0027766 | 0.0027766 | 0.0027766 | 0.0 | 0.02 Other | | 1.087 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 2155849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155849 -234.89258 -234.89258 105.42993 -104.75241 -17.607589 438.6498 -234.89258 0 2155900 -234.8967 -234.8967 -6.0060287 -11.16448 -14.711751 7.8581457 -234.8967 0 2156000 -234.89684 -234.89684 7.1660294 3.9179964 9.2595394 8.3205523 -234.89684 0 2156100 -234.89684 -234.89684 0.2732319 0.32892446 0.055202587 0.43556866 -234.89684 0 2156200 -234.89684 -234.89684 -0.220687 -0.16723007 -0.20243821 -0.29239271 -234.89684 0 2156300 -234.89684 -234.89684 -0.025999876 -0.040049471 -0.022967087 -0.014983072 -234.89684 0 2156400 -234.89684 -234.89684 -0.0014596143 -0.0074182934 0.020485695 -0.017446245 -234.89684 0 2156500 -234.89684 -234.89684 -0.0027944834 -0.00071428302 -0.0049636171 -0.0027055503 -234.89684 0 2156600 -234.89684 -234.89684 0.0015317112 0.0011181916 0.0018394782 0.0016374638 -234.89684 0 2156700 -234.89684 -234.89684 2.9731397e-08 5.4609567e-08 5.5768639e-08 -2.1184015e-08 -234.89684 0 2156800 -234.89684 -234.89684 2.6585527e-08 2.3318503e-08 4.7155e-08 9.283077e-09 -234.89684 0 2156860 -234.89684 -234.89684 -5.9010765e-10 5.6923017e-11 5.4639671e-10 -2.3736427e-09 -234.89684 0 Loop time of 20.7392 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.892580411 -234.896842424 -234.896842424 Force two-norm initial, final = 1.00816 7.18135e-12 Force max component initial, final = 0.957624 5.18163e-12 Final line search alpha, max atom move = 1 5.18163e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 88.54 Neigh | 0.8376 | 0.8376 | 0.8376 | 0.0 | 4.04 Comm | 0.5153 | 0.5153 | 0.5153 | 0.0 | 2.48 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.0032959 | 0.0032959 | 0.0032959 | 0.0 | 0.02 Other | | 1.019 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 2156860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156860 -234.81832 -234.81832 86.140177 -90.792884 -12.807337 362.02075 -234.81832 0 2156900 -234.82104 -234.82104 3.4791334 4.9074539 6.1942342 -0.6642878 -234.82104 0 2157000 -234.82121 -234.82121 -4.1329915 -4.1380745 -7.0278878 -1.2330124 -234.82121 0 2157100 -234.82122 -234.82122 -0.33991583 -0.73389874 -0.89145259 0.60560383 -234.82122 0 2157200 -234.82122 -234.82122 -0.25407101 -0.63593457 -0.48254615 0.3562677 -234.82122 0 2157300 -234.82122 -234.82122 -0.036852801 -0.033581788 -0.058938473 -0.01803814 -234.82122 0 2157400 -234.82122 -234.82122 -0.00099452234 -0.00055060619 -0.00064678834 -0.0017861725 -234.82122 0 2157441 -234.82122 -234.82122 0.0019526993 0.0065227423 0.00081837785 -0.0014830222 -234.82122 0 Loop time of 11.9729 on 1 procs for 581 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.818323882 -234.821218134 -234.821218134 Force two-norm initial, final = 0.83413 1.47659e-05 Force max component initial, final = 0.790598 1.42501e-05 Final line search alpha, max atom move = 1 1.42501e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 87.87 Neigh | 0.52361 | 0.52361 | 0.52361 | 0.0 | 4.37 Comm | 0.22263 | 0.22263 | 0.22263 | 0.0 | 1.86 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.01 Other | | 0.7042 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43106 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 371.603 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 : 2157441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157441 -234.76098 -234.76098 66.53761 -72.144371 -8.5223151 280.27952 -234.76098 0 2157500 -234.76268 -234.76268 -4.7792276 -4.1281122 -1.879117 -8.3304536 -234.76268 0 2157600 -234.76272 -234.76272 -0.34771268 -0.032916953 -0.65024578 -0.3599753 -234.76272 0 2157700 -234.76272 -234.76272 -0.014167635 0.32052604 0.028578079 -0.39160703 -234.76272 0 2157800 -234.76272 -234.76272 0.3530284 0.249166 0.2848966 0.52502258 -234.76272 0 2157900 -234.76272 -234.76272 0.017805128 0.017024741 0.019562267 0.016828376 -234.76272 0 2158000 -234.76272 -234.76272 0.011020148 -0.028002939 0.078085796 -0.017022414 -234.76272 0 2158100 -234.76272 -234.76272 0.024870505 0.0076060174 -0.0093093326 0.076314831 -234.76272 0 2158200 -234.76272 -234.76272 -7.87798e-05 0.0004723132 0.00040771493 -0.0011163675 -234.76272 0 2158300 -234.76272 -234.76272 -5.3720033e-06 -5.3396223e-06 -5.5513401e-06 -5.2250476e-06 -234.76272 0 2158398 -234.76272 -234.76272 3.4337971e-07 1.1647196e-06 2.3057192e-06 -2.4402997e-06 -234.76272 0 Loop time of 19.1522 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.760978623 -234.762722773 -234.762722773 Force two-norm initial, final = 0.646744 7.83372e-09 Force max component initial, final = 0.612258 5.33056e-09 Final line search alpha, max atom move = 1 5.33056e-09 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.238 | 17.238 | 17.238 | 0.0 | 90.00 Neigh | 0.50179 | 0.50179 | 0.50179 | 0.0 | 2.62 Comm | 0.41047 | 0.41047 | 0.41047 | 0.0 | 2.14 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0027761 | 0.0027761 | 0.0027761 | 0.0 | 0.01 Other | | 0.999 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2158398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158398 -234.72083 -234.72083 46.63598 -51.727128 -5.136758 196.77183 -234.72083 0 2158400 -234.7209 -234.7209 14.263831 26.94816 24.568917 -8.7255847 -234.7209 0 2158500 -234.7217 -234.7217 -2.09562 0.85081662 -7.0556586 -0.082018116 -234.7217 0 2158600 -234.7217 -234.7217 -0.066953912 -0.17240319 -0.28247886 0.25402031 -234.7217 0 2158700 -234.7217 -234.7217 0.10294001 0.021232993 0.16877072 0.11881633 -234.7217 0 2158800 -234.7217 -234.7217 -0.018508515 -0.035431406 -0.01438921 -0.0057049289 -234.7217 0 2158900 -234.7217 -234.7217 -0.0025446323 -0.0020733931 0.0028880513 -0.0084485549 -234.7217 0 2159000 -234.7217 -234.7217 -0.0010120886 -0.0010833887 -0.00071430483 -0.0012385722 -234.7217 0 2159100 -234.7217 -234.7217 -0.00043689289 -0.00044346035 -0.00045850367 -0.00040871464 -234.7217 0 2159200 -234.7217 -234.7217 -5.2150427e-09 6.7216611e-09 -5.6734387e-11 -2.2310055e-08 -234.7217 0 2159278 -234.7217 -234.7217 4.9657646e-09 8.8372372e-09 8.5156219e-09 -2.4555654e-09 -234.7217 0 Loop time of 17.6172 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.72083471 -234.721702143 -234.721702143 Force two-norm initial, final = 0.45463 4.9363e-11 Force max component initial, final = 0.429933 1.93128e-11 Final line search alpha, max atom move = 1 1.93128e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.879 | 15.879 | 15.879 | 0.0 | 90.13 Neigh | 0.48385 | 0.48385 | 0.48385 | 0.0 | 2.75 Comm | 0.44482 | 0.44482 | 0.44482 | 0.0 | 2.52 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.035105 | 0.035105 | 0.035105 | 0.0 | 0.20 Other | | 0.7741 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 66 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 : 2159278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159278 -234.69801 -234.69801 26.588708 -29.767861 -2.5022621 112.03625 -234.69801 0 2159300 -234.69827 -234.69827 -20.395239 -10.133022 -32.352489 -18.700206 -234.69827 0 2159400 -234.6983 -234.6983 1.088052 1.5439968 0.34083784 1.3793213 -234.6983 0 2159500 -234.6983 -234.6983 0.056752866 -0.43193731 0.62715937 -0.024963464 -234.6983 0 2159600 -234.6983 -234.6983 -0.51344313 -0.39801627 -0.24193564 -0.90037746 -234.6983 0 2159700 -234.69831 -234.69831 0.040777126 0.033684268 -0.17724684 0.26589395 -234.69831 0 2159800 -234.69831 -234.69831 0.11249175 0.21708872 0.19337288 -0.072986355 -234.69831 0 2159900 -234.69831 -234.69831 -0.057276562 0.028636442 -0.063404561 -0.13706157 -234.69831 0 2160000 -234.69831 -234.69831 0.021619777 0.014056951 0.020105528 0.030696851 -234.69831 0 2160100 -234.69831 -234.69831 0.00077278768 0.0010318097 0.00027088302 0.0010156703 -234.69831 0 2160200 -234.69831 -234.69831 1.7465099e-06 1.1710695e-05 -6.3578403e-07 -5.8353809e-06 -234.69831 0 2160300 -234.69831 -234.69831 3.021271e-07 -4.3080486e-07 3.3362502e-06 -1.999064e-06 -234.69831 0 2160400 -234.69831 -234.69831 4.2194099e-09 3.6788885e-09 3.8359522e-09 5.143389e-09 -234.69831 0 2160500 -234.69831 -234.69831 3.3539231e-10 -3.5269357e-09 2.3366762e-10 4.299445e-09 -234.69831 0 2160508 -234.69831 -234.69831 -6.9777534e-09 -7.6371182e-09 -4.1787757e-09 -9.1173663e-09 -234.69831 0 Loop time of 24.2964 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.698014006 -234.698305179 -234.698305179 Force two-norm initial, final = 0.259167 2.9571e-11 Force max component initial, final = 0.24483 1.99238e-11 Final line search alpha, max atom move = 1 1.99238e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.084 | 22.084 | 22.084 | 0.0 | 90.90 Neigh | 0.44094 | 0.44094 | 0.44094 | 0.0 | 1.81 Comm | 0.4965 | 0.4965 | 0.4965 | 0.0 | 2.04 Output | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.00 Modify | 0.0035105 | 0.0035105 | 0.0035105 | 0.0 | 0.01 Other | | 1.27 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2160508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160508 -234.69255 -234.69255 6.4242698 -7.1370886 -0.84064391 27.250542 -234.69255 0 2160600 -234.69258 -234.69258 -0.1785432 0.32962206 -0.62363341 -0.24161824 -234.69258 0 2160700 -234.69258 -234.69258 -0.18464071 -0.18555658 -0.42867411 0.06030856 -234.69258 0 2160800 -234.69258 -234.69258 -0.047852922 -0.042957508 0.25470077 -0.35530203 -234.69258 0 2160900 -234.69258 -234.69258 -0.10216006 -0.034219431 -0.17001209 -0.10224865 -234.69258 0 2161000 -234.69258 -234.69258 0.069258679 -0.048459807 0.21354167 0.04269417 -234.69258 0 2161100 -234.69258 -234.69258 -0.010956097 -0.10457755 0.065118566 0.0065906933 -234.69258 0 2161200 -234.69258 -234.69258 -0.032987041 -0.096227385 -0.059900025 0.057166289 -234.69258 0 2161300 -234.69258 -234.69258 3.4512972e-06 8.5995945e-05 -3.3086676e-05 -4.2555377e-05 -234.69258 0 2161400 -234.69258 -234.69258 6.9772388e-07 8.5643396e-07 1.1273471e-06 1.0939061e-07 -234.69258 0 2161500 -234.69258 -234.69258 1.2066049e-08 -2.812093e-07 -8.3659065e-08 4.0106651e-07 -234.69258 0 2161555 -234.69258 -234.69258 -5.5390083e-09 -2.2564619e-09 -2.2628399e-08 8.2678358e-09 -234.69258 0 Loop time of 20.4591 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.692553807 -234.692582989 -234.692582989 Force two-norm initial, final = 0.0639373 6.28489e-11 Force max component initial, final = 0.0595553 4.94546e-11 Final line search alpha, max atom move = 1 4.94546e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 91.16 Neigh | 0.11804 | 0.11804 | 0.11804 | 0.0 | 0.58 Comm | 0.46894 | 0.46894 | 0.46894 | 0.0 | 2.29 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0031207 | 0.0031207 | 0.0031207 | 0.0 | 0.02 Other | | 1.219 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2161555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161555 -234.70446 -234.70446 -13.181771 14.639542 1.7969206 -55.981775 -234.70446 0 2161600 -234.70454 -234.70454 -0.71037557 7.3682935 -5.3233516 -4.1760686 -234.70454 0 2161700 -234.70454 -234.70454 0.095959019 -0.46420424 0.33952195 0.41255935 -234.70454 0 2161800 -234.70454 -234.70454 -0.63360398 -0.49968422 -2.13597 0.73484226 -234.70454 0 2161900 -234.70454 -234.70454 -0.022508189 -0.072928822 -0.0044915625 0.0098958178 -234.70454 0 2162000 -234.70454 -234.70454 9.2450651e-05 0.00021858943 1.1758022e-05 4.7004501e-05 -234.70454 0 2162100 -234.70454 -234.70454 5.9120612e-07 5.2625028e-07 7.4314153e-07 5.0422655e-07 -234.70454 0 2162180 -234.70454 -234.70454 1.6588159e-09 -2.1341764e-08 3.2828207e-08 -6.509996e-09 -234.70454 0 Loop time of 12.3652 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.704460012 -234.704543958 -234.704543958 Force two-norm initial, final = 0.129785 8.83863e-11 Force max component initial, final = 0.122349 7.17441e-11 Final line search alpha, max atom move = 1 7.17441e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 90.34 Neigh | 0.25808 | 0.25808 | 0.25808 | 0.0 | 2.09 Comm | 0.2009 | 0.2009 | 0.2009 | 0.0 | 1.62 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.01 Other | | 0.7337 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43110 ave 43110 max 43110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43110 Ave neighs/atom = 371.638 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 : 2162180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162180 -234.73373 -234.73373 -32.831531 36.352435 3.3719734 -138.219 -234.73373 0 2162200 -234.73412 -234.73412 3.8312951 11.119231 17.371197 -16.996543 -234.73412 0 2162300 -234.73417 -234.73417 2.5842094 0.26897403 5.2917524 2.1919017 -234.73417 0 2162400 -234.73418 -234.73418 0.38553231 -0.73153348 1.2729371 0.61519326 -234.73418 0 2162500 -234.73418 -234.73418 -0.31015651 -1.028894 -0.16155661 0.25998104 -234.73418 0 2162600 -234.73418 -234.73418 0.02348758 -0.078156418 0.078118951 0.070500207 -234.73418 0 2162700 -234.73418 -234.73418 0.07589585 0.059978035 0.073531104 0.09417841 -234.73418 0 2162800 -234.73418 -234.73418 0.016627231 0.033852403 -0.01701422 0.033043509 -234.73418 0 2162900 -234.73418 -234.73418 0.01029138 0.077129419 -0.069221869 0.022966591 -234.73418 0 2163000 -234.73418 -234.73418 0.0010320233 0.0036405177 0.0012813326 -0.0018257803 -234.73418 0 2163027 -234.73418 -234.73418 -2.055765e-05 -0.00014202021 2.5278374e-05 5.5068883e-05 -234.73418 0 Loop time of 16.8703 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.733727949 -234.734178066 -234.734178066 Force two-norm initial, final = 0.319417 4.27822e-07 Force max component initial, final = 0.302067 3.10327e-07 Final line search alpha, max atom move = 1 3.10327e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.009 | 15.009 | 15.009 | 0.0 | 88.96 Neigh | 0.56113 | 0.56113 | 0.56113 | 0.0 | 3.33 Comm | 0.38465 | 0.38465 | 0.38465 | 0.0 | 2.28 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0024068 | 0.0024068 | 0.0024068 | 0.0 | 0.01 Other | | 0.9131 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43138 ave 43138 max 43138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43138 Ave neighs/atom = 371.879 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 : 2163027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2163027 -234.78029 -234.78029 -51.611545 55.828473 6.201699 -216.86481 -234.78029 0 2163100 -234.78136 -234.78136 -2.380544 8.3457566 -7.7325782 -7.7548105 -234.78136 0 2163200 -234.78139 -234.78139 -0.99899323 -0.20137145 -2.4301708 -0.36543745 -234.78139 0 2163300 -234.7814 -234.7814 0.23183532 0.5871628 0.52842188 -0.42007873 -234.7814 0 2163400 -234.7814 -234.7814 0.16696766 0.33937501 0.081869737 0.079658217 -234.7814 0 2163500 -234.7814 -234.7814 -0.022522605 0.16976115 -0.1319838 -0.10534516 -234.7814 0 2163600 -234.7814 -234.7814 -0.034056671 0.15244072 -0.33153162 0.076920884 -234.7814 0 2163700 -234.7814 -234.7814 0.074503008 0.049091486 0.086451081 0.087966457 -234.7814 0 2163800 -234.7814 -234.7814 0.01216741 0.10234177 0.095693407 -0.16153295 -234.7814 0 2163900 -234.7814 -234.7814 -0.00027450756 0.0018432852 -0.00084776024 -0.0018190477 -234.7814 0 2164000 -234.7814 -234.7814 -7.8088013e-06 -4.3066533e-06 1.8822212e-05 -3.7941963e-05 -234.7814 0 2164100 -234.7814 -234.7814 -1.6878631e-08 6.9381981e-06 -6.7140314e-06 -2.7480261e-07 -234.7814 0 2164200 -234.7814 -234.7814 -4.4384378e-09 1.2546328e-09 -9.5453716e-09 -5.0245746e-09 -234.7814 0 2164300 -234.7814 -234.7814 -6.908659e-10 -2.7087507e-09 1.9135911e-09 -1.2774381e-09 -234.7814 0 2164400 -234.7814 -234.7814 -5.7776434e-10 -6.2548323e-10 -1.7998857e-10 -9.2782121e-10 -234.7814 0 2164463 -234.7814 -234.7814 -5.4555353e-11 -9.7620412e-12 9.2279613e-12 -1.6313198e-10 -234.7814 0 Loop time of 28.5435 on 1 procs for 1436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.78028761 -234.781396295 -234.781396295 Force two-norm initial, final = 0.500429 1.14825e-12 Force max component initial, final = 0.473887 3.98251e-13 Final line search alpha, max atom move = 1 3.98251e-13 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.731 | 25.731 | 25.731 | 0.0 | 90.15 Neigh | 0.55881 | 0.55881 | 0.55881 | 0.0 | 1.96 Comm | 0.70412 | 0.70412 | 0.70412 | 0.0 | 2.47 Output | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.00 Modify | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.07 Other | | 1.528 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164463 -234.84395 -234.84395 -69.516746 74.432366 9.2425173 -292.22512 -234.84395 0 2164500 -234.84588 -234.84588 0.20730473 25.042969 8.362036 -32.783091 -234.84588 0 2164600 -234.84598 -234.84598 -1.2637643 -2.8212045 -1.8743159 0.9042276 -234.84598 0 2164700 -234.84598 -234.84598 -0.06317145 0.83470031 -0.78607746 -0.2381372 -234.84598 0 2164800 -234.84599 -234.84599 0.55094239 1.694937 0.11088918 -0.15299897 -234.84599 0 2164900 -234.84599 -234.84599 -0.014886361 -0.01337401 -0.0075969971 -0.023688074 -234.84599 0 2165000 -234.84599 -234.84599 -0.0095701709 0.0094644532 -0.010962905 -0.027212061 -234.84599 0 2165100 -234.84599 -234.84599 -0.0033994055 0.00023632215 -0.0031274102 -0.0073071283 -234.84599 0 2165200 -234.84599 -234.84599 -0.001342283 0.0002983295 -0.0029272633 -0.001397915 -234.84599 0 2165300 -234.84599 -234.84599 7.7180362e-07 7.0840835e-07 8.808516e-07 7.2615091e-07 -234.84599 0 2165334 -234.84599 -234.84599 4.7306746e-07 4.4738185e-07 5.4801852e-07 4.2380201e-07 -234.84599 0 Loop time of 17.7388 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.8439528 -234.845987341 -234.845987341 Force two-norm initial, final = 0.673874 1.81218e-09 Force max component initial, final = 0.638448 1.19707e-09 Final line search alpha, max atom move = 1 1.19707e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.539 | 15.539 | 15.539 | 0.0 | 87.60 Neigh | 0.82123 | 0.82123 | 0.82123 | 0.0 | 4.63 Comm | 0.35977 | 0.35977 | 0.35977 | 0.0 | 2.03 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.0026534 | 0.0026534 | 0.0026534 | 0.0 | 0.01 Other | | 1.015 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 108 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 : 2165334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165334 -234.92434 -234.92434 -86.786248 89.116464 13.615197 -363.09041 -234.92434 0 2165400 -234.92745 -234.92745 2.3967244 29.278385 -3.3564719 -18.73174 -234.92745 0 2165500 -234.92752 -234.92752 -0.4378998 -1.6332927 -1.2915454 1.6111387 -234.92752 0 2165600 -234.92753 -234.92753 -0.012099325 0.020863125 0.046455428 -0.10361653 -234.92753 0 2165700 -234.92753 -234.92753 -0.076754678 -0.14507029 -0.1943535 0.10915976 -234.92753 0 2165800 -234.92753 -234.92753 -0.0015343998 -0.0009160011 -0.0008027921 -0.0028844061 -234.92753 0 2165900 -234.92753 -234.92753 -0.00021248683 -0.00031520986 -0.000164233 -0.00015801763 -234.92753 0 2166000 -234.92753 -234.92753 -2.4142758e-07 -7.4194797e-08 -2.5706254e-07 -3.930254e-07 -234.92753 0 2166100 -234.92753 -234.92753 2.1611497e-08 8.6802442e-09 3.6554454e-08 1.9599793e-08 -234.92753 0 2166169 -234.92753 -234.92753 2.0137617e-08 3.1408261e-08 4.5191711e-10 2.8552673e-08 -234.92753 0 Loop time of 17.1167 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.924336488 -234.927525445 -234.927525445 Force two-norm initial, final = 0.835608 9.34274e-11 Force max component initial, final = 0.793082 6.85755e-11 Final line search alpha, max atom move = 1 6.85755e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.032 | 15.032 | 15.032 | 0.0 | 87.82 Neigh | 0.85204 | 0.85204 | 0.85204 | 0.0 | 4.98 Comm | 0.39871 | 0.39871 | 0.39871 | 0.0 | 2.33 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0024812 | 0.0024812 | 0.0024812 | 0.0 | 0.01 Other | | 0.8308 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 122 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 : 2166169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166169 -235.02072 -235.02072 -102.42503 100.32308 18.755709 -426.35388 -235.02072 0 2166200 -235.02487 -235.02487 -3.3295635 -4.8501226 3.8948745 -9.0334424 -235.02487 0 2166300 -235.02519 -235.02519 -5.7919824 -9.3554297 0.44586798 -8.4663854 -235.02519 0 2166400 -235.0252 -235.0252 1.300838 0.9587114 2.6179419 0.32586077 -235.0252 0 2166500 -235.0252 -235.0252 -0.036719679 0.03461596 0.022264845 -0.16703984 -235.0252 0 2166600 -235.0252 -235.0252 0.0022063913 0.020026258 -0.050843848 0.037436764 -235.0252 0 2166700 -235.0252 -235.0252 -0.012533375 -0.032478125 0.010908766 -0.016030767 -235.0252 0 2166800 -235.0252 -235.0252 0.009077315 0.014794488 0.0022833321 0.010154125 -235.0252 0 2166900 -235.0252 -235.0252 0.0054002245 0.0039124017 0.0063577035 0.0059305683 -235.0252 0 2167000 -235.0252 -235.0252 0.0012395684 0.0034429287 0.0056872125 -0.0054114359 -235.0252 0 2167100 -235.0252 -235.0252 0.0010285058 0.00011938488 0.00023917996 0.0027269524 -235.0252 0 2167200 -235.0252 -235.0252 9.735563e-05 -0.00018354688 -0.00032629248 0.00080190625 -235.0252 0 2167300 -235.0252 -235.0252 3.3862036e-08 2.0148632e-06 -1.799117e-06 -1.1416013e-07 -235.0252 0 2167342 -235.0252 -235.0252 -4.0133061e-06 -2.6354073e-06 -4.6879827e-06 -4.7165283e-06 -235.0252 0 Loop time of 23.5679 on 1 procs for 1173 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.020719974 -235.025203556 -235.025203556 Force two-norm initial, final = 0.979298 1.56257e-08 Force max component initial, final = 0.930987 1.02997e-08 Final line search alpha, max atom move = 1 1.02997e-08 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.009 | 21.009 | 21.009 | 0.0 | 89.14 Neigh | 0.76402 | 0.76402 | 0.76402 | 0.0 | 3.24 Comm | 0.4366 | 0.4366 | 0.4366 | 0.0 | 1.85 Output | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.00 Modify | 0.0035439 | 0.0035439 | 0.0035439 | 0.0 | 0.02 Other | | 1.355 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 2167342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167342 -235.13178 -235.13178 -115.33966 106.73676 26.853914 -479.60964 -235.13178 0 2167400 -235.13742 -235.13742 5.3525984 10.755937 3.005739 2.2961188 -235.13742 0 2167500 -235.13759 -235.13759 1.2146338 0.067844791 2.0032785 1.5727781 -235.13759 0 2167600 -235.13759 -235.13759 0.87110734 0.013013909 1.7105773 0.88973082 -235.13759 0 2167700 -235.1376 -235.1376 0.48158515 6.0650641 -0.30380181 -4.3165069 -235.1376 0 2167800 -235.1376 -235.1376 0.11225168 0.81356316 -0.39203621 -0.08477189 -235.1376 0 2167900 -235.1376 -235.1376 -0.57660867 -0.50191074 -0.28509865 -0.94281661 -235.1376 0 2168000 -235.1376 -235.1376 -0.14191214 0.079119351 -0.23446708 -0.27038869 -235.1376 0 2168100 -235.1376 -235.1376 0.018495059 -0.0079229201 0.080225341 -0.016817243 -235.1376 0 2168200 -235.1376 -235.1376 0.01925635 0.022745941 -0.025818031 0.060841141 -235.1376 0 2168300 -235.1376 -235.1376 0.0032418028 0.0083353593 -0.0014999498 0.002889999 -235.1376 0 2168400 -235.1376 -235.1376 -0.00043021084 0.0071259986 -0.007288547 -0.0011280841 -235.1376 0 2168500 -235.1376 -235.1376 -3.0299195e-06 -2.2474449e-06 -4.8968516e-06 -1.945462e-06 -235.1376 0 2168515 -235.1376 -235.1376 2.4481914e-08 9.9734447e-07 -1.5419396e-06 6.1804091e-07 -235.1376 0 Loop time of 23.4326 on 1 procs for 1173 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.131783758 -235.137598862 -235.137598862 Force two-norm initial, final = 1.09942 4.35208e-09 Force max component initial, final = 1.04691 3.36475e-09 Final line search alpha, max atom move = 1 3.36475e-09 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.658 | 20.658 | 20.658 | 0.0 | 88.16 Neigh | 0.7424 | 0.7424 | 0.7424 | 0.0 | 3.17 Comm | 0.53589 | 0.53589 | 0.53589 | 0.0 | 2.29 Output | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.00 Modify | 0.03605 | 0.03605 | 0.03605 | 0.0 | 0.15 Other | | 1.459 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 Neighbor list builds = 89 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 : 2168515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168515 -235.25536 -235.25536 -125.87733 105.66645 35.683909 -518.98236 -235.25536 0 2168600 -235.26224 -235.26224 -2.6728869 -7.4501575 1.9526545 -2.5211577 -235.26224 0 2168700 -235.26237 -235.26237 0.86664787 1.1900811 1.0741005 0.335762 -235.26237 0 2168800 -235.26237 -235.26237 -0.0085678425 -0.037780109 0.09836254 -0.086285959 -235.26237 0 2168900 -235.26237 -235.26237 0.0052983759 -0.023679096 -0.013325159 0.052899383 -235.26237 0 2169000 -235.26237 -235.26237 0.066527073 0.031900778 -0.093525273 0.26120572 -235.26237 0 2169100 -235.26237 -235.26237 -0.010595758 -0.0015088843 -0.021931215 -0.0083471748 -235.26237 0 2169200 -235.26237 -235.26237 -0.0018538367 0.0020662249 -0.0098771337 0.0022493986 -235.26237 0 2169300 -235.26237 -235.26237 7.7794346e-05 -0.0011408013 -0.0015076474 0.0028818318 -235.26237 0 2169400 -235.26237 -235.26237 1.8807719e-06 1.2043766e-06 1.7993464e-06 2.6385928e-06 -235.26237 0 2169467 -235.26237 -235.26237 -2.544683e-09 -1.8557565e-09 -8.1861058e-10 -4.9596818e-09 -235.26237 0 Loop time of 19.3629 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255361377 -235.262370287 -235.262370287 Force two-norm initial, final = 1.18647 1.965e-11 Force max component initial, final = 1.13242 1.08234e-11 Final line search alpha, max atom move = 1 1.08234e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.822 | 16.822 | 16.822 | 0.0 | 86.88 Neigh | 0.97498 | 0.97498 | 0.97498 | 0.0 | 5.04 Comm | 0.55034 | 0.55034 | 0.55034 | 0.0 | 2.84 Output | 0.016745 | 0.016745 | 0.016745 | 0.0 | 0.09 Modify | 0.0026395 | 0.0026395 | 0.0026395 | 0.0 | 0.01 Other | | 0.9965 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 136 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 : 2169467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169467 -235.38807 -235.38807 -133.00364 96.75321 48.292819 -544.05694 -235.38807 0 2169500 -235.39532 -235.39532 -33.404547 -33.018439 -38.518453 -28.676749 -235.39532 0 2169600 -235.39596 -235.39596 0.98733001 4.6919421 -0.80505206 -0.92490002 -235.39596 0 2169700 -235.39596 -235.39596 0.243472 -0.40468448 0.82457872 0.31052178 -235.39596 0 2169800 -235.39596 -235.39596 -0.088966661 -0.27708711 -0.02500222 0.035189346 -235.39596 0 2169900 -235.39596 -235.39596 -0.013585626 0.00010013454 -0.011927261 -0.028929752 -235.39596 0 2170000 -235.39596 -235.39596 0.014391695 0.034728046 0.015503208 -0.0070561684 -235.39596 0 2170100 -235.39596 -235.39596 0.0027737497 0.00049467583 0.0010213033 0.0068052701 -235.39596 0 2170200 -235.39596 -235.39596 -4.4162516e-06 -2.5405209e-05 -3.2728858e-06 1.542934e-05 -235.39596 0 2170300 -235.39596 -235.39596 3.6121563e-08 3.7768104e-08 3.2566509e-08 3.8030075e-08 -235.39596 0 2170386 -235.39596 -235.39596 -3.5324728e-09 -4.8798572e-09 -2.8087839e-09 -2.9087773e-09 -235.39596 0 Loop time of 18.4891 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 = -235.388067453 -235.395964192 -235.395964192 Force two-norm initial, final = 1.24011 1.70605e-11 Force max component initial, final = 1.18665 1.06369e-11 Final line search alpha, max atom move = 1 1.06369e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 89.93 Neigh | 0.57164 | 0.57164 | 0.57164 | 0.0 | 3.09 Comm | 0.42621 | 0.42621 | 0.42621 | 0.0 | 2.31 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.019056 | 0.019056 | 0.019056 | 0.0 | 0.10 Other | | 0.8446 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2170386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170386 -235.52512 -235.52512 -134.57899 78.900195 63.867931 -546.50509 -235.52512 0 2170400 -235.53164 -235.53164 14.870895 -29.146486 23.989832 49.76934 -235.53164 0 2170500 -235.53329 -235.53329 -13.903605 -2.1850837 -6.8554802 -32.670252 -235.53329 0 2170600 -235.53332 -235.53332 -0.040846732 2.158933 -3.0444269 0.76295373 -235.53332 0 2170700 -235.53332 -235.53332 0.049832048 0.4274151 0.023544431 -0.30146339 -235.53332 0 2170800 -235.53333 -235.53333 -0.0034132617 0.018637986 -0.033495257 0.0046174857 -235.53333 0 2170900 -235.53333 -235.53333 -0.023669424 -0.093014636 -0.063158796 0.085165161 -235.53333 0 2171000 -235.53333 -235.53333 -0.015447933 -0.028384783 -0.02764047 0.0096814543 -235.53333 0 2171100 -235.53333 -235.53333 -0.15155898 -0.1852211 -0.19529522 -0.074160621 -235.53333 0 2171200 -235.53333 -235.53333 -0.00017298421 0.0003894044 -0.0012522865 0.00034392951 -235.53333 0 2171300 -235.53333 -235.53333 -1.9796686e-06 -1.960396e-05 1.1510505e-05 2.1544491e-06 -235.53333 0 2171400 -235.53333 -235.53333 -1.8500722e-07 -2.6470166e-07 -3.0358763e-07 1.3267628e-08 -235.53333 0 2171500 -235.53333 -235.53333 4.8512815e-09 4.8084392e-09 6.0166489e-09 3.7287564e-09 -235.53333 0 2171560 -235.53333 -235.53333 -1.4009927e-09 -2.1738171e-09 5.5875159e-11 -2.0850362e-09 -235.53333 0 Loop time of 23.7031 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.525119928 -235.533325381 -235.533325381 Force two-norm initial, final = 1.24318 8.39499e-12 Force max component initial, final = 1.19149 4.73647e-12 Final line search alpha, max atom move = 1 4.73647e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.014 | 21.014 | 21.014 | 0.0 | 88.65 Neigh | 0.90782 | 0.90782 | 0.90782 | 0.0 | 3.83 Comm | 0.59413 | 0.59413 | 0.59413 | 0.0 | 2.51 Output | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.00 Modify | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.15 Other | | 1.151 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43130 ave 43130 max 43130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43130 Ave neighs/atom = 371.81 Neighbor list builds = 134 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 : 2171560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171560 -235.66004 -235.66004 -130.8175 49.668627 82.962759 -525.08387 -235.66004 0 2171600 -235.66674 -235.66674 -33.064206 -52.525908 -60.491877 13.825167 -235.66674 0 2171700 -235.66767 -235.66767 4.9670458 -3.2484851 13.520884 4.6287388 -235.66767 0 2171800 -235.66781 -235.66781 -0.70160187 0.20337621 0.80365771 -3.1118395 -235.66781 0 2171900 -235.66781 -235.66781 -0.42325039 -0.77352219 -0.18703227 -0.30919671 -235.66781 0 2172000 -235.66781 -235.66781 0.027433489 -0.016976896 0.13542804 -0.036150672 -235.66781 0 2172100 -235.66781 -235.66781 0.0042902517 -0.0021528688 -0.0073313134 0.022354937 -235.66781 0 2172200 -235.66781 -235.66781 0.00049355954 0.014785298 -0.058627814 0.045323195 -235.66781 0 2172300 -235.66781 -235.66781 -0.00016147762 -0.018790979 0.018766858 -0.00046031198 -235.66781 0 2172400 -235.66781 -235.66781 -5.1293093e-05 -5.7989969e-05 -5.1308871e-05 -4.4580438e-05 -235.66781 0 2172500 -235.66781 -235.66781 -3.386692e-09 -5.2954162e-09 -1.3574797e-09 -3.5071801e-09 -235.66781 0 2172517 -235.66781 -235.66781 4.5268578e-08 -6.8824061e-08 -6.7695505e-09 2.1139934e-07 -235.66781 0 Loop time of 20.4809 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.660037003 -235.667808593 -235.667808593 Force two-norm initial, final = 1.1944 4.86237e-10 Force max component initial, final = 1.14432 4.60799e-10 Final line search alpha, max atom move = 1 4.60799e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.234 | 17.234 | 17.234 | 0.0 | 84.15 Neigh | 1.6619 | 1.6619 | 1.6619 | 0.0 | 8.11 Comm | 0.48935 | 0.48935 | 0.48935 | 0.0 | 2.39 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.0028718 | 0.0028718 | 0.0028718 | 0.0 | 0.01 Other | | 1.092 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 260 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2172517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172517 -235.78493 -235.78493 -118.88901 11.256813 105.95287 -473.87671 -235.78493 0 2172600 -235.79129 -235.79129 3.9550121 11.892211 1.6220331 -1.6492075 -235.79129 0 2172700 -235.79145 -235.79145 -1.1492762 0.46771866 -3.814322 -0.1012253 -235.79145 0 2172800 -235.79145 -235.79145 0.69357203 0.74706836 0.5953007 0.73834702 -235.79145 0 2172900 -235.79145 -235.79145 0.035168396 -0.13561231 0.20593534 0.035182157 -235.79145 0 2173000 -235.79145 -235.79145 -0.050245665 -0.079599145 -0.095817628 0.024679778 -235.79145 0 2173100 -235.79145 -235.79145 -0.072773968 -0.08082825 -0.028330943 -0.10916271 -235.79145 0 2173200 -235.79145 -235.79145 0.00090098475 -0.00038767331 0.02716339 -0.024072763 -235.79145 0 2173300 -235.79145 -235.79145 0.032613564 0.14537275 0.080155406 -0.12768747 -235.79145 0 2173375 -235.79145 -235.79145 -4.9377028e-05 7.9703381e-05 -0.00021167865 -1.6155815e-05 -235.79145 0 Loop time of 17.7782 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.784928952 -235.791451871 -235.791451871 Force two-norm initial, final = 1.08657 2.40338e-06 Force max component initial, final = 1.03233 7.56032e-07 Final line search alpha, max atom move = 1 7.56032e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.345 | 15.345 | 15.345 | 0.0 | 86.32 Neigh | 0.99201 | 0.99201 | 0.99201 | 0.0 | 5.58 Comm | 0.41176 | 0.41176 | 0.41176 | 0.0 | 2.32 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.02 Other | | 1.026 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 146 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 : 2173375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173375 -235.89126 -235.89126 -100.58026 -36.075281 130.28544 -395.95094 -235.89126 0 2173400 -235.89542 -235.89542 4.8877257 -4.1504169 19.039975 -0.22638054 -235.89542 0 2173500 -235.8959 -235.8959 -1.8871457 -2.250501 0.5097112 -3.9206473 -235.8959 0 2173600 -235.89591 -235.89591 2.6868524 2.7942107 3.1384388 2.1279076 -235.89591 0 2173700 -235.89592 -235.89592 -0.010207147 -0.22822569 1.3640649 -1.1664607 -235.89592 0 2173800 -235.89592 -235.89592 0.049113298 0.070433216 0.018970442 0.057936236 -235.89592 0 2173900 -235.89592 -235.89592 0.02799271 0.030596452 0.0049190232 0.048462654 -235.89592 0 2174000 -235.89592 -235.89592 -0.027383926 -0.043264903 -0.022881442 -0.016005432 -235.89592 0 2174100 -235.89592 -235.89592 0.00027778353 0.0046414803 -0.0062743707 0.002466241 -235.89592 0 2174200 -235.89592 -235.89592 8.2558873e-06 -0.0001628708 -0.00023932371 0.00042696217 -235.89592 0 2174300 -235.89592 -235.89592 3.6765462e-06 3.0244411e-06 8.4082614e-06 -4.0306408e-07 -235.89592 0 2174400 -235.89592 -235.89592 -3.210294e-08 9.5407338e-09 -5.4113558e-08 -5.1735997e-08 -235.89592 0 2174500 -235.89592 -235.89592 -5.3696299e-09 -8.2169814e-10 -4.1427616e-09 -1.114443e-08 -235.89592 0 2174547 -235.89592 -235.89592 1.5137352e-09 -4.5165481e-09 1.0393754e-08 -1.336e-09 -235.89592 0 Loop time of 24.1735 on 1 procs for 1172 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.891258342 -235.895920911 -235.895920911 Force two-norm initial, final = 0.934847 2.50604e-11 Force max component initial, final = 0.862286 2.26251e-11 Final line search alpha, max atom move = 1 2.26251e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.894 | 20.894 | 20.894 | 0.0 | 86.44 Neigh | 1.3662 | 1.3662 | 1.3662 | 0.0 | 5.65 Comm | 0.6175 | 0.6175 | 0.6175 | 0.0 | 2.55 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.0036192 | 0.0036192 | 0.0036192 | 0.0 | 0.01 Other | | 1.291 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2174547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174547 -235.97143 -235.97143 -75.300972 -86.874027 154.48988 -293.51877 -235.97143 0 2174600 -235.97393 -235.97393 -2.3245255 -3.7951567 5.0464535 -8.2248732 -235.97393 0 2174700 -235.97407 -235.97407 0.70358347 1.5370236 -3.0260581 3.5997849 -235.97407 0 2174800 -235.97409 -235.97409 -0.51467582 -0.39002595 -0.72844712 -0.42555439 -235.97409 0 2174900 -235.97409 -235.97409 0.68347672 0.31909668 1.5640004 0.16733306 -235.97409 0 2175000 -235.97409 -235.97409 -0.080831429 -0.33220996 -0.055709783 0.14542545 -235.97409 0 2175100 -235.97409 -235.97409 0.0079871158 0.0021148823 0.014880285 0.0069661797 -235.97409 0 2175200 -235.97409 -235.97409 0.0056142079 0.0095183233 0.0048075851 0.0025167153 -235.97409 0 2175300 -235.97409 -235.97409 -0.00028443869 -0.00019462735 -0.00021717883 -0.0004415099 -235.97409 0 2175400 -235.97409 -235.97409 -2.257666e-07 1.1353377e-07 -2.7274545e-07 -5.1808813e-07 -235.97409 0 2175500 -235.97409 -235.97409 -1.3565441e-09 -1.2828668e-09 -2.197412e-09 -5.8935348e-10 -235.97409 0 2175567 -235.97409 -235.97409 4.1565934e-10 7.9499844e-10 1.9908378e-09 -1.5388583e-09 -235.97409 0 Loop time of 21.1702 on 1 procs for 1020 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 = -235.971431544 -235.974090776 -235.974090776 Force two-norm initial, final = 0.762952 6.18659e-12 Force max component initial, final = 0.639044 4.3325e-12 Final line search alpha, max atom move = 1 4.3325e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 87.40 Neigh | 1.2072 | 1.2072 | 1.2072 | 0.0 | 5.70 Comm | 0.36432 | 0.36432 | 0.36432 | 0.0 | 1.72 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0030541 | 0.0030541 | 0.0030541 | 0.0 | 0.01 Other | | 1.093 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2175567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175567 -236.02075 -236.02075 -46.524603 -135.14167 175.04742 -179.47956 -236.02075 0 2175600 -236.02175 -236.02175 -11.361567 1.9998832 -22.297659 -13.786926 -236.02175 0 2175700 -236.02183 -236.02183 -0.62175666 -2.2347561 1.128685 -0.75919882 -236.02183 0 2175800 -236.02183 -236.02183 -0.23772141 -0.73641411 0.16649939 -0.14324952 -236.02183 0 2175900 -236.02183 -236.02183 0.10706659 -0.43966983 0.95687217 -0.19600256 -236.02183 0 2176000 -236.02183 -236.02183 -0.065171861 -0.20109747 -0.093930216 0.099512102 -236.02183 0 2176100 -236.02183 -236.02183 0.0063570007 -0.032251865 -0.0095773888 0.060900256 -236.02183 0 2176200 -236.02183 -236.02183 0.004903349 0.0012036205 0.0024099951 0.011096431 -236.02183 0 2176300 -236.02183 -236.02183 -7.5454276e-09 1.4825998e-05 -2.696774e-06 -1.215186e-05 -236.02183 0 2176400 -236.02183 -236.02183 -9.215684e-11 7.9065426e-10 -1.172161e-10 -9.4990869e-10 -236.02183 0 2176444 -236.02183 -236.02183 -3.0637482e-09 -8.9579989e-09 -5.0749161e-09 4.8416703e-09 -236.02183 0 Loop time of 17.7302 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 = -236.020748332 -236.021833712 -236.021833712 Force two-norm initial, final = 0.627645 2.72242e-11 Force max component initial, final = 0.390686 1.95014e-11 Final line search alpha, max atom move = 1 1.95014e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.68 | 15.68 | 15.68 | 0.0 | 88.44 Neigh | 0.54813 | 0.54813 | 0.54813 | 0.0 | 3.09 Comm | 0.34136 | 0.34136 | 0.34136 | 0.0 | 1.93 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.11 Other | | 1.141 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2176444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176444 -236.03892 -236.03892 -16.982039 -174.32635 188.47824 -65.098011 -236.03892 0 2176500 -236.03919 -236.03919 1.1643442 7.1480381 -2.9565202 -0.69848525 -236.03919 0 2176600 -236.0392 -236.0392 0.20304076 0.48574097 0.47499317 -0.35161187 -236.0392 0 2176700 -236.0392 -236.0392 -0.043202125 -0.8126471 -0.15822436 0.84126509 -236.0392 0 2176800 -236.0392 -236.0392 -0.039191597 -0.083656355 -0.0234962 -0.010422237 -236.0392 0 2176900 -236.0392 -236.0392 0.028174179 0.083286767 0.085655958 -0.084420189 -236.0392 0 2177000 -236.0392 -236.0392 0.0067068085 -0.0026406654 -0.021126385 0.043887476 -236.0392 0 2177100 -236.0392 -236.0392 -3.6213015e-05 0.00040411784 0.00044494784 -0.00095770472 -236.0392 0 2177200 -236.0392 -236.0392 6.1641068e-05 0.00014580218 0.0001481995 -0.00010907848 -236.0392 0 2177300 -236.0392 -236.0392 2.4642885e-07 2.7386881e-07 2.4343675e-07 2.2198101e-07 -236.0392 0 2177400 -236.0392 -236.0392 2.1614716e-08 5.7718493e-08 6.680628e-08 -5.9680625e-08 -236.0392 0 2177500 -236.0392 -236.0392 1.2362284e-09 3.2862336e-09 1.7009461e-09 -1.2784946e-09 -236.0392 0 2177568 -236.0392 -236.0392 1.3458979e-09 1.8496562e-09 1.1688197e-09 1.0192177e-09 -236.0392 0 Loop time of 22.2137 on 1 procs for 1124 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.03891579 -236.039198677 -236.039198677 Force two-norm initial, final = 0.577786 7.00471e-12 Force max component initial, final = 0.410228 4.02689e-12 Final line search alpha, max atom move = 1 4.02689e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.312 | 20.312 | 20.312 | 0.0 | 91.44 Neigh | 0.30349 | 0.30349 | 0.30349 | 0.0 | 1.37 Comm | 0.46659 | 0.46659 | 0.46659 | 0.0 | 2.10 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.035984 | 0.035984 | 0.035984 | 0.0 | 0.16 Other | | 1.095 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2177568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177568 -236.03008 -236.03008 10.152901 -199.6579 193.21273 36.903878 -236.03008 0 2177600 -236.03028 -236.03028 0.27719738 -0.23821636 0.9236328 0.14617571 -236.03028 0 2177700 -236.03029 -236.03029 -0.38664007 -1.2954764 0.0046995004 0.13085671 -236.03029 0 2177800 -236.03029 -236.03029 0.2601691 0.53414031 0.02597449 0.22039251 -236.03029 0 2177900 -236.03029 -236.03029 -0.050951437 -0.50604176 0.33248051 0.020706937 -236.03029 0 2178000 -236.03029 -236.03029 0.010230514 0.12927024 0.024548383 -0.12312708 -236.03029 0 2178100 -236.03029 -236.03029 -0.0089767481 -0.013422598 0.0023362395 -0.015843885 -236.03029 0 2178200 -236.03029 -236.03029 -0.00047437354 -0.00026114368 2.5064525e-05 -0.0011870415 -236.03029 0 2178300 -236.03029 -236.03029 2.7836453e-07 -3.5829698e-05 -4.5503948e-06 4.1215186e-05 -236.03029 0 2178347 -236.03029 -236.03029 8.310741e-09 1.5156906e-08 1.6125543e-08 -6.3502258e-09 -236.03029 0 Loop time of 15.1654 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.030075954 -236.030287416 -236.030287416 Force two-norm initial, final = 0.610451 8.06477e-11 Force max component initial, final = 0.434543 3.5085e-11 Final line search alpha, max atom move = 1 3.5085e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.741 | 13.741 | 13.741 | 0.0 | 90.61 Neigh | 0.15191 | 0.15191 | 0.15191 | 0.0 | 1.00 Comm | 0.3163 | 0.3163 | 0.3163 | 0.0 | 2.09 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.018452 | 0.018452 | 0.018452 | 0.0 | 0.12 Other | | 0.9376 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2178347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178347 -236.03504 -236.03504 -5.5401621 0.013953387 2.8568823 -19.491322 -236.03504 0 2178400 -236.03505 -236.03505 -1.3414818 -2.4073442 -0.7647177 -0.85238362 -236.03505 0 2178500 -236.03505 -236.03505 0.043592645 0.098293012 0.042711089 -0.010226167 -236.03505 0 2178600 -236.03505 -236.03505 -0.00050796927 0.0011335803 -0.00055845809 -0.00209903 -236.03505 0 2178700 -236.03505 -236.03505 4.3054546e-05 0.00051916162 -0.0001072683 -0.00028272969 -236.03505 0 2178800 -236.03505 -236.03505 -1.4201407e-07 -1.638588e-07 -1.6914187e-07 -9.3041529e-08 -236.03505 0 2178876 -236.03505 -236.03505 2.2179017e-09 9.4268357e-10 2.3257044e-09 3.385317e-09 -236.03505 0 Loop time of 10.253 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.03504154 -236.035051854 -236.035051854 Force two-norm initial, final = 0.0439964 1.3908e-11 Force max component initial, final = 0.0424232 7.36827e-12 Final line search alpha, max atom move = 1 7.36827e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2778 | 9.2778 | 9.2778 | 0.0 | 90.49 Neigh | 0.043383 | 0.043383 | 0.043383 | 0.0 | 0.42 Comm | 0.20611 | 0.20611 | 0.20611 | 0.0 | 2.01 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.01 Other | | 0.724 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2178876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178876 -236.00699 -236.00699 28.548543 -210.56427 189.03662 107.17328 -236.00699 0 2178900 -236.00744 -236.00744 -0.8130405 -4.4549079 3.1780405 -1.1622541 -236.00744 0 2179000 -236.00747 -236.00747 -0.23735691 -0.12283111 -0.21106784 -0.37817179 -236.00747 0 2179100 -236.00747 -236.00747 -0.27160315 -0.24144078 -0.26299469 -0.310374 -236.00747 0 2179200 -236.00747 -236.00747 -0.19566906 -0.11623279 -0.13297359 -0.33780079 -236.00747 0 2179300 -236.00747 -236.00747 -0.0031170135 -0.0053819065 0.0034241186 -0.0073932527 -236.00747 0 2179400 -236.00747 -236.00747 -0.0005616373 -0.00053434024 0.00066405556 -0.0018146272 -236.00747 0 2179500 -236.00747 -236.00747 -0.00010125551 4.5187688e-05 -0.00047312062 0.0001241664 -236.00747 0 2179600 -236.00747 -236.00747 -3.3251431e-07 -1.5457225e-06 6.7769658e-07 -1.2951696e-07 -236.00747 0 2179700 -236.00747 -236.00747 2.9944812e-09 3.1371025e-09 6.1437515e-10 5.2319658e-09 -236.00747 0 2179800 -236.00747 -236.00747 1.4445168e-10 3.9478307e-10 -3.0168176e-10 3.4025374e-10 -236.00747 0 2179890 -236.00747 -236.00747 -5.4719273e-10 -3.9018865e-10 -1.8946661e-09 6.4327653e-10 -236.00747 0 Loop time of 20.0093 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.006988931 -236.007472016 -236.007472016 Force two-norm initial, final = 0.661129 4.59038e-12 Force max component initial, final = 0.45829 4.12269e-12 Final line search alpha, max atom move = 1 4.12269e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.359 | 18.359 | 18.359 | 0.0 | 91.75 Neigh | 0.32141 | 0.32141 | 0.32141 | 0.0 | 1.61 Comm | 0.43334 | 0.43334 | 0.43334 | 0.0 | 2.17 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.0032201 | 0.0032201 | 0.0032201 | 0.0 | 0.02 Other | | 0.8917 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179890 -235.9674 -235.9674 40.410755 -204.30388 173.77407 151.76208 -235.9674 0 2179900 -235.96803 -235.96803 -33.144125 -78.738011 24.885229 -45.579592 -235.96803 0 2180000 -235.96818 -235.96818 1.225744 1.9672122 0.93079154 0.77922821 -235.96818 0 2180100 -235.96819 -235.96819 0.32148534 0.56361097 0.49103984 -0.090194773 -235.96819 0 2180200 -235.96819 -235.96819 0.3262602 0.38410654 0.40316228 0.19151179 -235.96819 0 2180300 -235.96819 -235.96819 -0.028377277 -0.02550195 -0.025970656 -0.033659226 -235.96819 0 2180400 -235.96819 -235.96819 -0.00025194281 0.00026655607 0.00076818003 -0.0017905645 -235.96819 0 2180500 -235.96819 -235.96819 0.0050719328 0.0040746198 0.0048114218 0.0063297567 -235.96819 0 2180600 -235.96819 -235.96819 -1.3911224e-07 2.1235041e-05 -1.3216583e-05 -8.4357946e-06 -235.96819 0 2180700 -235.96819 -235.96819 -6.2176759e-08 -3.9263015e-08 -5.8956839e-08 -8.8310422e-08 -235.96819 0 2180755 -235.96819 -235.96819 6.6282469e-09 1.489461e-08 9.42931e-09 -4.4391798e-09 -235.96819 0 Loop time of 17.2176 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.967403576 -235.968186202 -235.968186202 Force two-norm initial, final = 0.675746 4.01258e-11 Force max component initial, final = 0.444694 3.24344e-11 Final line search alpha, max atom move = 1 3.24344e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.523 | 15.523 | 15.523 | 0.0 | 90.16 Neigh | 0.33163 | 0.33163 | 0.33163 | 0.0 | 1.93 Comm | 0.4711 | 0.4711 | 0.4711 | 0.0 | 2.74 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.018753 | 0.018753 | 0.018753 | 0.0 | 0.11 Other | | 0.8724 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2180755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180755 -235.92386 -235.92386 45.022287 -184.85158 151.36276 168.55568 -235.92386 0 2180800 -235.92469 -235.92469 24.249386 61.433902 -5.2351399 16.549396 -235.92469 0 2180900 -235.92475 -235.92475 0.75002209 1.1678487 0.4322374 0.64998019 -235.92475 0 2181000 -235.92475 -235.92475 0.23470612 0.32380683 0.36143804 0.018873497 -235.92475 0 2181100 -235.92475 -235.92475 0.013022203 0.031138874 0.022958758 -0.015031024 -235.92475 0 2181200 -235.92476 -235.92476 -0.033944319 -0.030057033 -0.042728157 -0.029047766 -235.92476 0 2181300 -235.92476 -235.92476 -0.030332218 -0.030220109 -0.039285425 -0.021491119 -235.92476 0 2181353 -235.92476 -235.92476 0.012585525 0.013415904 0.0088822598 0.015458409 -235.92476 0 Loop time of 12.1531 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 = -235.923864437 -235.924755024 -235.924755024 Force two-norm initial, final = 0.642866 6.01865e-05 Force max component initial, final = 0.402391 3.36476e-05 Final line search alpha, max atom move = 1 3.36476e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 87.21 Neigh | 0.55667 | 0.55667 | 0.55667 | 0.0 | 4.58 Comm | 0.3534 | 0.3534 | 0.3534 | 0.0 | 2.91 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.017955 | 0.017955 | 0.017955 | 0.0 | 0.15 Other | | 0.626 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181353 -235.88281 -235.88281 42.907734 -155.16918 123.59498 160.29741 -235.88281 0 2181400 -235.88356 -235.88356 -1.0732455 -2.2638695 -0.57505801 -0.38080897 -235.88356 0 2181500 -235.88359 -235.88359 1.0533368 2.4895714 0.74170391 -0.07126485 -235.88359 0 2181600 -235.88359 -235.88359 0.68099054 1.206211 0.44319556 0.39356501 -235.88359 0 2181700 -235.88359 -235.88359 0.17929878 0.14212474 0.044369891 0.35140171 -235.88359 0 2181800 -235.88359 -235.88359 0.10070043 0.2055794 -0.21375609 0.31027796 -235.88359 0 2181900 -235.88359 -235.88359 0.20447607 0.13362149 0.32787517 0.15193154 -235.88359 0 2182000 -235.88359 -235.88359 0.058526234 0.10538717 0.11435143 -0.044159895 -235.88359 0 2182100 -235.88359 -235.88359 -0.078659861 0.01785713 -0.18211139 -0.071725323 -235.88359 0 2182200 -235.88359 -235.88359 -0.0030736554 -0.005176968 -0.0070205941 0.0029765959 -235.88359 0 2182300 -235.88359 -235.88359 -0.0025978731 -0.0022091086 0.0024128475 -0.0079973582 -235.88359 0 2182400 -235.88359 -235.88359 -0.0016843914 -0.0016162973 -0.00078234875 -0.0026545282 -235.88359 0 2182500 -235.88359 -235.88359 -1.748867e-08 -4.6222895e-10 -3.8993298e-08 -1.3010484e-08 -235.88359 0 2182600 -235.88359 -235.88359 -4.3132273e-10 3.7003067e-09 -3.2452837e-09 -1.7489912e-09 -235.88359 0 2182609 -235.88359 -235.88359 -2.4081501e-09 -3.2061286e-09 -3.7027007e-09 -3.1562105e-10 -235.88359 0 Loop time of 24.9197 on 1 procs for 1256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.882812032 -235.883588235 -235.883588235 Force two-norm initial, final = 0.561823 1.10209e-11 Force max component initial, final = 0.348978 8.0605e-12 Final line search alpha, max atom move = 1 8.0605e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.297 | 22.297 | 22.297 | 0.0 | 89.47 Neigh | 0.51778 | 0.51778 | 0.51778 | 0.0 | 2.08 Comm | 0.51224 | 0.51224 | 0.51224 | 0.0 | 2.06 Output | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.00 Modify | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.02 Other | | 1.589 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2182609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182609 -235.84908 -235.84908 34.454321 -121.00805 92.714698 131.65631 -235.84908 0 2182700 -235.84959 -235.84959 1.4740565 2.4593343 0.076869678 1.8859655 -235.84959 0 2182800 -235.8496 -235.8496 -0.48138459 -0.61084612 -0.57782926 -0.2554784 -235.8496 0 2182900 -235.8496 -235.8496 -0.037044998 -0.031397844 -0.053764762 -0.025972389 -235.8496 0 2183000 -235.8496 -235.8496 -0.018144044 -0.015375646 -0.018452199 -0.020604288 -235.8496 0 2183100 -235.8496 -235.8496 1.4114275e-06 2.4612195e-07 2.6060062e-06 1.3821545e-06 -235.8496 0 2183200 -235.8496 -235.8496 -2.5875373e-09 -8.4979842e-09 -2.907611e-10 1.0261333e-09 -235.8496 0 2183300 -235.8496 -235.8496 -1.4615429e-09 6.6225175e-11 -1.2570234e-09 -3.1938305e-09 -235.8496 0 2183318 -235.8496 -235.8496 -1.814295e-10 -4.8488005e-10 -7.1799804e-10 6.5858958e-10 -235.8496 0 Loop time of 14.2502 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.849080959 -235.849601528 -235.849601528 Force two-norm initial, final = 0.444232 4.3236e-12 Force max component initial, final = 0.286654 1.56323e-12 Final line search alpha, max atom move = 1 1.56323e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 88.63 Neigh | 0.49426 | 0.49426 | 0.49426 | 0.0 | 3.47 Comm | 0.35799 | 0.35799 | 0.35799 | 0.0 | 2.51 Output | 0.016694 | 0.016694 | 0.016694 | 0.0 | 0.12 Modify | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 0.01 Other | | 0.7498 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2183318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183318 -235.82588 -235.82588 23.943102 -79.401548 60.465427 90.765427 -235.82588 0 2183400 -235.82613 -235.82613 -1.5900694 -2.0525342 -0.004607671 -2.7130664 -235.82613 0 2183500 -235.82613 -235.82613 0.17255237 -1.0040695 0.82126218 0.70046446 -235.82613 0 2183600 -235.82613 -235.82613 0.0070102093 0.0049015359 0.012157349 0.0039717429 -235.82613 0 2183700 -235.82613 -235.82613 -0.011618902 -0.0087187593 -0.015618612 -0.010519336 -235.82613 0 2183800 -235.82613 -235.82613 0.00010572955 -7.4186026e-05 -0.00028261897 0.00067399363 -235.82613 0 2183900 -235.82613 -235.82613 5.0844054e-06 4.8030631e-06 5.9135198e-06 4.5366332e-06 -235.82613 0 2184000 -235.82613 -235.82613 -1.381542e-08 -1.3336411e-08 -1.6423115e-08 -1.1686733e-08 -235.82613 0 2184028 -235.82613 -235.82613 2.8669785e-10 1.0466066e-09 4.4027284e-11 -2.3054034e-10 -235.82613 0 Loop time of 14.0749 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.825883976 -235.826132563 -235.826132563 Force two-norm initial, final = 0.29782 4.43441e-12 Force max component initial, final = 0.197639 2.27935e-12 Final line search alpha, max atom move = 1 2.27935e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.763 | 12.763 | 12.763 | 0.0 | 90.68 Neigh | 0.27972 | 0.27972 | 0.27972 | 0.0 | 1.99 Comm | 0.33403 | 0.33403 | 0.33403 | 0.0 | 2.37 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.018291 | 0.018291 | 0.018291 | 0.0 | 0.13 Other | | 0.6793 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 2184028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184028 -235.8152 -235.8152 11.349284 -35.589844 27.325842 42.311856 -235.8152 0 2184100 -235.81526 -235.81526 -0.97333869 -1.0578359 -2.4219793 0.55979915 -235.81526 0 2184200 -235.81526 -235.81526 0.40366035 0.433985 0.77226603 0.0047300107 -235.81526 0 2184300 -235.81526 -235.81526 0.55768158 0.69116501 0.5871436 0.39473612 -235.81526 0 2184400 -235.81526 -235.81526 0.062325096 -0.58840263 0.82752457 -0.052146651 -235.81526 0 2184500 -235.81526 -235.81526 -0.03237303 0.0037623129 -0.046753735 -0.054127669 -235.81526 0 2184600 -235.81526 -235.81526 -0.00044549868 -6.2950646e-05 0.0012815405 -0.0025550859 -235.81526 0 2184700 -235.81526 -235.81526 7.3747897e-05 -9.960739e-05 0.00022231805 9.8533033e-05 -235.81526 0 2184800 -235.81526 -235.81526 -9.534369e-08 1.2301465e-06 3.6355211e-07 -1.8797296e-06 -235.81526 0 2184831 -235.81526 -235.81526 4.9497592e-09 -4.21759e-09 8.293512e-10 1.8237516e-08 -235.81526 0 Loop time of 15.6692 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815199243 -235.815257632 -235.815257632 Force two-norm initial, final = 0.136396 7.95483e-11 Force max component initial, final = 0.0921383 3.97133e-11 Final line search alpha, max atom move = 1 3.97133e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 91.88 Neigh | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.75 Comm | 0.37871 | 0.37871 | 0.37871 | 0.0 | 2.42 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0022469 | 0.0022469 | 0.0022469 | 0.0 | 0.01 Other | | 0.7725 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2184831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184831 -235.81784 -235.81784 -2.4678215 8.3485099 -5.8642194 -9.887755 -235.81784 0 2184900 -235.81785 -235.81785 0.60646186 0.29503098 0.856826 0.66752859 -235.81785 0 2185000 -235.81785 -235.81785 0.16752381 0.19270272 -0.017931715 0.32780042 -235.81785 0 2185100 -235.81785 -235.81785 0.18008507 0.13987888 0.1167339 0.28364243 -235.81785 0 2185200 -235.81785 -235.81785 0.01110476 -0.0038174666 0.050325739 -0.013193993 -235.81785 0 2185300 -235.81785 -235.81785 -0.024714001 -0.059573569 -0.069323108 0.054754676 -235.81785 0 2185400 -235.81785 -235.81785 -0.035411869 -0.022405433 0.079777897 -0.16360807 -235.81785 0 2185500 -235.81785 -235.81785 -0.030668317 -0.062697422 -0.026444641 -0.0028628885 -235.81785 0 2185600 -235.81785 -235.81785 -0.055026186 -0.072587894 -0.049294553 -0.043196111 -235.81785 0 2185700 -235.81785 -235.81785 -0.00024366401 -0.00076700644 -0.00036561813 0.00040163254 -235.81785 0 2185800 -235.81785 -235.81785 2.2344388e-06 -1.4237973e-06 8.1083133e-06 1.8800399e-08 -235.81785 0 2185900 -235.81785 -235.81785 3.2822057e-07 7.6809932e-07 -1.0456396e-06 1.262202e-06 -235.81785 0 2185909 -235.81785 -235.81785 -1.0231929e-08 1.4336276e-07 1.279416e-07 -3.0200014e-07 -235.81785 0 Loop time of 21.1699 on 1 procs for 1078 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.81783874 -235.817847697 -235.817847697 Force two-norm initial, final = 0.0323262 9.26976e-10 Force max component initial, final = 0.0215322 6.57657e-10 Final line search alpha, max atom move = 1 6.57657e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 91.86 Neigh | 0.099001 | 0.099001 | 0.099001 | 0.0 | 0.47 Comm | 0.34925 | 0.34925 | 0.34925 | 0.0 | 1.65 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0034344 | 0.0034344 | 0.0034344 | 0.0 | 0.02 Other | | 1.271 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2185909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185909 -235.8336 -235.8336 -16.677914 51.132191 -39.268299 -61.897634 -235.8336 0 2186000 -235.83371 -235.83371 -0.19829189 0.36515269 0.11290887 -1.0729372 -235.83371 0 2186100 -235.83372 -235.83372 0.30791487 0.030745995 0.21802824 0.67497039 -235.83372 0 2186200 -235.83372 -235.83372 -0.48116493 -0.63068446 -0.35810778 -0.45470255 -235.83372 0 2186300 -235.83372 -235.83372 0.028800031 -0.089090819 0.064521463 0.11096945 -235.83372 0 2186400 -235.83372 -235.83372 0.0031008366 0.0079618266 0.014094675 -0.012753992 -235.83372 0 2186500 -235.83372 -235.83372 0.015951227 0.059502555 0.0052728184 -0.016921691 -235.83372 0 2186600 -235.83372 -235.83372 0.00017304889 0.00019147654 0.00098015601 -0.00065248589 -235.83372 0 2186700 -235.83372 -235.83372 -5.463311e-07 -5.7107575e-07 -6.0031898e-07 -4.6759858e-07 -235.83372 0 2186800 -235.83372 -235.83372 -1.4928444e-09 -2.6997245e-08 1.9684492e-08 2.83422e-09 -235.83372 0 2186871 -235.83372 -235.83372 1.73659e-10 -1.2593517e-09 1.1545132e-09 6.2581547e-10 -235.83372 0 Loop time of 18.9691 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.833599959 -235.833716338 -235.833716338 Force two-norm initial, final = 0.197408 4.47121e-12 Force max component initial, final = 0.134791 2.74211e-12 Final line search alpha, max atom move = 1 2.74211e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.221 | 17.221 | 17.221 | 0.0 | 90.78 Neigh | 0.24145 | 0.24145 | 0.24145 | 0.0 | 1.27 Comm | 0.34531 | 0.34531 | 0.34531 | 0.0 | 1.82 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.019031 | 0.019031 | 0.019031 | 0.0 | 0.10 Other | | 1.142 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2186871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186871 -235.86119 -235.86119 -28.708888 92.212734 -71.170732 -107.16867 -235.86119 0 2186900 -235.86151 -235.86151 7.6916157 4.449593 21.62202 -2.9967661 -235.86151 0 2187000 -235.86154 -235.86154 -0.23651002 0.38372067 -0.32299786 -0.77025287 -235.86154 0 2187100 -235.86154 -235.86154 0.049523227 0.30915785 -0.47714048 0.31655231 -235.86154 0 2187200 -235.86154 -235.86154 0.069186 0.2566146 -0.2950293 0.24597269 -235.86154 0 2187300 -235.86154 -235.86154 0.00086780381 0.010327659 0.016886296 -0.024610543 -235.86154 0 2187400 -235.86154 -235.86154 0.03942945 0.059312791 0.0070184813 0.051957079 -235.86154 0 2187500 -235.86154 -235.86154 0.00025859804 -0.00050048972 0.0005976899 0.00067859393 -235.86154 0 2187600 -235.86154 -235.86154 -0.00011051567 -0.00037568608 -0.0010841203 0.0011282594 -235.86154 0 2187700 -235.86154 -235.86154 -1.3509536e-09 -6.1456257e-08 1.0155403e-07 -4.4150638e-08 -235.86154 0 2187800 -235.86154 -235.86154 -4.9570244e-09 -2.9828531e-10 -7.2791935e-09 -7.2935944e-09 -235.86154 0 2187810 -235.86154 -235.86154 -3.6735208e-09 -2.1195299e-09 -2.1199561e-09 -6.7810764e-09 -235.86154 0 Loop time of 18.6881 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.861192954 -235.861536956 -235.861536956 Force two-norm initial, final = 0.349278 1.97973e-11 Force max component initial, final = 0.233366 1.47669e-11 Final line search alpha, max atom move = 1 1.47669e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.893 | 16.893 | 16.893 | 0.0 | 90.40 Neigh | 0.40419 | 0.40419 | 0.40419 | 0.0 | 2.16 Comm | 0.34109 | 0.34109 | 0.34109 | 0.0 | 1.83 Output | 0.016835 | 0.016835 | 0.016835 | 0.0 | 0.09 Modify | 0.0025597 | 0.0025597 | 0.0025597 | 0.0 | 0.01 Other | | 1.03 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2187810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187810 -235.89817 -235.89817 -37.188317 130.28093 -100.70844 -141.13744 -235.89817 0 2187900 -235.89877 -235.89877 0.35335627 0.38293062 2.0490746 -1.3719364 -235.89877 0 2188000 -235.89878 -235.89878 0.36323537 0.081874815 0.22577543 0.78205586 -235.89878 0 2188100 -235.89878 -235.89878 -0.13795777 -0.42087041 -0.2663223 0.27331942 -235.89878 0 2188200 -235.89878 -235.89878 -0.22628156 -0.22754408 -0.26430062 -0.18699999 -235.89878 0 2188300 -235.89878 -235.89878 -0.086078778 -0.054815414 -0.097498633 -0.10592229 -235.89878 0 2188400 -235.89878 -235.89878 -0.054865081 -0.067377188 -0.081842933 -0.015375122 -235.89878 0 2188500 -235.89878 -235.89878 -0.040126067 -0.045559466 0.0028067914 -0.077625527 -235.89878 0 2188600 -235.89878 -235.89878 0.00027612008 0.00076805852 0.00050512458 -0.00044482285 -235.89878 0 2188625 -235.89878 -235.89878 -2.8787376e-07 9.9786032e-06 -2.1215267e-06 -8.7206978e-06 -235.89878 0 Loop time of 16.4995 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.898171828 -235.898784712 -235.898784712 Force two-norm initial, final = 0.478137 1.2451e-07 Force max component initial, final = 0.307313 3.2583e-08 Final line search alpha, max atom move = 0.5 1.62915e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.734 | 14.734 | 14.734 | 0.0 | 89.30 Neigh | 0.45853 | 0.45853 | 0.45853 | 0.0 | 2.78 Comm | 0.36272 | 0.36272 | 0.36272 | 0.0 | 2.20 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0025184 | 0.0025184 | 0.0025184 | 0.0 | 0.02 Other | | 0.9413 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 2188625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188625 -235.94071 -235.94071 -42.818705 161.85997 -129.47736 -160.83872 -235.94071 0 2188700 -235.94151 -235.94151 -13.675603 -35.511378 0.3935129 -5.9089438 -235.94151 0 2188800 -235.94153 -235.94153 0.50367827 0.97869487 0.68533555 -0.15299561 -235.94153 0 2188900 -235.94153 -235.94153 -0.0288265 -0.12143455 -0.18053935 0.21549441 -235.94153 0 2189000 -235.94153 -235.94153 0.032709544 0.01920933 0.29620855 -0.21728925 -235.94153 0 2189058 -235.94153 -235.94153 -0.005279033 -0.0088830574 -0.036428904 0.029474862 -235.94153 0 Loop time of 8.90257 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.940706154 -235.941526056 -235.941526056 Force two-norm initial, final = 0.577591 0.000112329 Force max component initial, final = 0.352401 7.93193e-05 Final line search alpha, max atom move = 1 7.93193e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8092 | 7.8092 | 7.8092 | 0.0 | 87.72 Neigh | 0.40758 | 0.40758 | 0.40758 | 0.0 | 4.58 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 1.75 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.01 Other | | 0.5288 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2189058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189058 -235.98345 -235.98345 -41.748311 188.27272 -154.41477 -159.10289 -235.98345 0 2189100 -235.98424 -235.98424 -2.342478 -9.3306172 6.7843715 -4.4811884 -235.98424 0 2189200 -235.9843 -235.9843 0.8593361 3.1837841 -2.2859453 1.6801695 -235.9843 0 2189300 -235.9843 -235.9843 -0.9463801 -0.51361919 -0.26687517 -2.058646 -235.9843 0 2189400 -235.9843 -235.9843 0.02767358 0.2912475 0.32538502 -0.53361178 -235.9843 0 2189500 -235.9843 -235.9843 0.11918702 -0.022030831 -0.029638251 0.40923015 -235.9843 0 2189600 -235.9843 -235.9843 0.077147305 0.14157808 0.15948974 -0.069625908 -235.9843 0 2189700 -235.9843 -235.9843 0.04736435 0.042196719 -0.0036471213 0.10354345 -235.9843 0 2189800 -235.9843 -235.9843 0.013442211 0.0076901932 0.003611931 0.02902451 -235.9843 0 2189804 -235.9843 -235.9843 0.0097841057 0.0029481072 0.063692415 -0.037288205 -235.9843 0 Loop time of 15.3704 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.983447477 -235.984300123 -235.984300123 Force two-norm initial, final = 0.638963 0.000174407 Force max component initial, final = 0.409864 0.000138675 Final line search alpha, max atom move = 1 0.000138675 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.413 | 13.413 | 13.413 | 0.0 | 87.26 Neigh | 0.71864 | 0.71864 | 0.71864 | 0.0 | 4.68 Comm | 0.27138 | 0.27138 | 0.27138 | 0.0 | 1.77 Output | 0.016671 | 0.016671 | 0.016671 | 0.0 | 0.11 Modify | 0.018389 | 0.018389 | 0.018389 | 0.0 | 0.12 Other | | 0.9325 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 109 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 : 2189804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189804 -236.01957 -236.01957 -35.814086 201.9206 -175.01118 -134.35168 -236.01957 0 2189900 -236.02023 -236.02023 -0.23408364 1.1353161 3.5062767 -5.3438437 -236.02023 0 2190000 -236.02023 -236.02023 -0.018006547 -0.31173149 0.17820497 0.079506874 -236.02023 0 2190100 -236.02024 -236.02024 -0.072755519 -0.11816665 -0.08337705 -0.016722856 -236.02024 0 2190200 -236.02024 -236.02024 0.11642466 0.20069022 0.036553972 0.11202978 -236.02024 0 2190300 -236.02024 -236.02024 -0.0038721328 0.0021437804 -0.0021431567 -0.011617022 -236.02024 0 2190340 -236.02024 -236.02024 0.00019566346 0.00057897079 -5.5898476e-05 6.3918072e-05 -236.02024 0 Loop time of 10.8736 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.019565693 -236.020235456 -236.020235456 Force two-norm initial, final = 0.65503 1.95833e-06 Force max component initial, final = 0.43953 1.25971e-06 Final line search alpha, max atom move = 1 1.25971e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.829 | 9.829 | 9.829 | 0.0 | 90.39 Neigh | 0.27968 | 0.27968 | 0.27968 | 0.0 | 2.57 Comm | 0.23989 | 0.23989 | 0.23989 | 0.0 | 2.21 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.5231 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2190340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190340 -236.04116 -236.04116 -21.102758 205.31299 -188.91589 -79.705376 -236.04116 0 2190400 -236.0415 -236.0415 -0.79701256 1.7324386 -2.7653884 -1.3580878 -236.0415 0 2190500 -236.0415 -236.0415 -1.0561842 0.56488763 -2.9090564 -0.82438384 -236.0415 0 2190600 -236.0415 -236.0415 0.51821214 1.1737965 -0.2560889 0.63692883 -236.0415 0 2190700 -236.0415 -236.0415 -0.28179477 -0.22635629 -0.40236381 -0.21666421 -236.0415 0 2190800 -236.0415 -236.0415 -0.11731937 -0.14022544 -0.051167921 -0.16056475 -236.0415 0 2190900 -236.0415 -236.0415 -0.097414432 -0.02536365 -0.2011507 -0.065728942 -236.0415 0 2191000 -236.0415 -236.0415 -0.076251199 -0.054715887 -0.052850528 -0.12118718 -236.0415 0 2191100 -236.0415 -236.0415 -0.00015344863 0.0084900728 -0.0034607737 -0.005489645 -236.0415 0 2191171 -236.0415 -236.0415 -0.00071521516 -0.0046329198 -0.0009628433 0.0034501176 -236.0415 0 Loop time of 16.7732 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.041155014 -236.041504389 -236.041504389 Force two-norm initial, final = 0.633093 1.28066e-05 Force max component initial, final = 0.446877 1.00796e-05 Final line search alpha, max atom move = 1 1.00796e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.101 | 15.101 | 15.101 | 0.0 | 90.03 Neigh | 0.34906 | 0.34906 | 0.34906 | 0.0 | 2.08 Comm | 0.35062 | 0.35062 | 0.35062 | 0.0 | 2.09 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.02 Other | | 0.9692 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 2191171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191171 -236.04018 -236.04018 1.3033546 193.01784 -194.13581 5.0280357 -236.04018 0 2191200 -236.04035 -236.04035 -0.21643639 -0.16741658 -0.080283569 -0.40160903 -236.04035 0 2191300 -236.04036 -236.04036 -0.43293069 -0.09887136 -0.65472374 -0.54519696 -236.04036 0 2191400 -236.04036 -236.04036 -0.55126416 -0.37539459 -0.6657726 -0.61262529 -236.04036 0 2191500 -236.04036 -236.04036 -0.023246276 0.026604691 -0.055641404 -0.040702117 -236.04036 0 2191600 -236.04036 -236.04036 0.013174108 0.020773491 0.058806199 -0.040057366 -236.04036 0 2191679 -236.04036 -236.04036 0.016832122 0.013638597 0.0080286146 0.028829153 -236.04036 0 Loop time of 10.0882 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.04018409 -236.040358554 -236.040358554 Force two-norm initial, final = 0.596125 7.17644e-05 Force max component initial, final = 0.422528 6.27445e-05 Final line search alpha, max atom move = 1 6.27445e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2229 | 9.2229 | 9.2229 | 0.0 | 91.42 Neigh | 0.043579 | 0.043579 | 0.043579 | 0.0 | 0.43 Comm | 0.24151 | 0.24151 | 0.24151 | 0.0 | 2.39 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.02 Other | | 0.5784 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2191679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191679 -236.0103 -236.0103 29.146231 165.57451 -190.65785 112.52203 -236.0103 0 2191700 -236.01078 -236.01078 0.12081516 -2.1760846 -1.2499511 3.7884811 -236.01078 0 2191800 -236.01083 -236.01083 -0.96906624 -0.51937235 -4.7701335 2.3823072 -236.01083 0 2191900 -236.01083 -236.01083 -0.11424645 -0.36353925 -0.16684697 0.18764687 -236.01083 0 2192000 -236.01083 -236.01083 0.06931942 -0.23874049 -0.071510063 0.51820881 -236.01083 0 2192100 -236.01083 -236.01083 -0.0011088653 -0.10678724 0.016606331 0.086854315 -236.01083 0 2192200 -236.01083 -236.01083 0.023550469 0.055539585 0.076788377 -0.061676555 -236.01083 0 2192300 -236.01083 -236.01083 0.0016926359 -0.030341171 -0.066805662 0.10222474 -236.01083 0 2192346 -236.01083 -236.01083 0.014514329 0.0089218694 -0.013109438 0.047730555 -236.01083 0 Loop time of 13.5484 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.010301771 -236.010827247 -236.010827247 Force two-norm initial, final = 0.605103 0.000125901 Force max component initial, final = 0.414954 0.000103876 Final line search alpha, max atom move = 1 0.000103876 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.088 | 12.088 | 12.088 | 0.0 | 89.22 Neigh | 0.45202 | 0.45202 | 0.45202 | 0.0 | 3.34 Comm | 0.36882 | 0.36882 | 0.36882 | 0.0 | 2.72 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 0.01 Other | | 0.6374 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2192346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192346 -235.94865 -235.94865 61.499835 124.24559 -177.60561 237.85953 -235.94865 0 2192400 -235.95029 -235.95029 -2.3849029 -2.7112611 -3.66501 -0.77843776 -235.95029 0 2192500 -235.95036 -235.95036 -0.13955843 -2.9275857 1.0324858 1.4764246 -235.95036 0 2192600 -235.95036 -235.95036 -0.21103416 -0.41417709 -0.70167766 0.48275226 -235.95036 0 2192700 -235.95036 -235.95036 -0.90190737 -0.87982375 -1.2978804 -0.52801793 -235.95036 0 2192800 -235.95036 -235.95036 0.11447013 -0.10222301 0.13475858 0.31087483 -235.95036 0 2192900 -235.95036 -235.95036 0.0015192798 0.0081275569 -0.0024695156 -0.001100202 -235.95036 0 2193000 -235.95036 -235.95036 -0.00019655724 0.00047499482 -0.00056368272 -0.00050098383 -235.95036 0 2193100 -235.95036 -235.95036 2.5944582e-08 1.0288915e-06 -9.7829666e-07 2.723886e-08 -235.95036 0 2193200 -235.95036 -235.95036 7.5163619e-10 3.1417124e-10 3.2337258e-09 -1.2929885e-09 -235.95036 0 2193212 -235.95036 -235.95036 -2.5279472e-10 -1.9830547e-09 3.683464e-09 -2.4587934e-09 -235.95036 0 Loop time of 17.7395 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.948647397 -235.950361241 -235.950361241 Force two-norm initial, final = 0.712322 1.65065e-11 Force max component initial, final = 0.51772 8.02086e-12 Final line search alpha, max atom move = 1 8.02086e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.945 | 15.945 | 15.945 | 0.0 | 89.88 Neigh | 0.48839 | 0.48839 | 0.48839 | 0.0 | 2.75 Comm | 0.2796 | 0.2796 | 0.2796 | 0.0 | 1.58 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.019194 | 0.019194 | 0.019194 | 0.0 | 0.11 Other | | 1.007 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 2193212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193212 -235.85698 -235.85698 92.281604 73.226977 -158.0157 361.63353 -235.85698 0 2193300 -235.86056 -235.86056 -21.014741 -26.75722 -16.422461 -19.864542 -235.86056 0 2193400 -235.86063 -235.86063 0.61215835 0.017309116 0.28939429 1.5297716 -235.86063 0 2193500 -235.86063 -235.86063 0.10911153 0.1707587 0.10539747 0.051178401 -235.86063 0 2193600 -235.86063 -235.86063 0.17985893 0.1470172 0.20029217 0.19226743 -235.86063 0 2193700 -235.86063 -235.86063 -0.019634151 -0.02186089 -0.022269732 -0.01477183 -235.86063 0 2193800 -235.86063 -235.86063 0.0071828199 0.0098259872 0.010354559 0.0013679135 -235.86063 0 2193900 -235.86063 -235.86063 5.3542223e-05 -0.00018456607 -0.00015414437 0.00049933711 -235.86063 0 2193951 -235.86063 -235.86063 -2.9027068e-07 1.9049414e-05 -2.1205238e-05 1.2850118e-06 -235.86063 0 Loop time of 15.8115 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.856981032 -235.860634172 -235.860634172 Force two-norm initial, final = 0.895144 1.67426e-07 Force max component initial, final = 0.787236 4.61822e-08 Final line search alpha, max atom move = 1 4.61822e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.414 | 13.414 | 13.414 | 0.0 | 84.83 Neigh | 1.0836 | 1.0836 | 1.0836 | 0.0 | 6.85 Comm | 0.40813 | 0.40813 | 0.40813 | 0.0 | 2.58 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.018805 | 0.018805 | 0.018805 | 0.0 | 0.12 Other | | 0.887 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 156 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 : 2193951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193951 -235.74129 -235.74129 118.53168 19.751992 -134.1006 469.94365 -235.74129 0 2194000 -235.74678 -235.74678 1.1168645 -9.2041958 -7.8486612 20.40345 -235.74678 0 2194100 -235.74707 -235.74707 -3.088538 -19.168531 -2.659531 12.562448 -235.74707 0 2194200 -235.74714 -235.74714 1.624352 0.22554213 2.3750564 2.2724576 -235.74714 0 2194300 -235.74715 -235.74715 0.14149115 0.42775164 0.24769611 -0.25097432 -235.74715 0 2194400 -235.74715 -235.74715 0.11820215 0.27980028 -0.1380671 0.21287328 -235.74715 0 2194500 -235.74715 -235.74715 0.20231546 0.25284007 0.11702493 0.2370814 -235.74715 0 2194600 -235.74715 -235.74715 -0.20266977 -0.032360113 -0.088001806 -0.48764738 -235.74715 0 2194700 -235.74715 -235.74715 -0.022520196 -0.0051051275 -0.0096125134 -0.052842947 -235.74715 0 2194800 -235.74715 -235.74715 -0.0076181345 -0.035639544 -0.0084510388 0.02123618 -235.74715 0 2194900 -235.74715 -235.74715 0.0021914433 -0.0028356546 0.017091432 -0.0076814475 -235.74715 0 2195000 -235.74715 -235.74715 0.0027175499 0.0021999752 0.037437102 -0.031484428 -235.74715 0 2195100 -235.74715 -235.74715 0.009587212 0.010296509 0.0085306282 0.0099344994 -235.74715 0 2195200 -235.74715 -235.74715 -0.00061807311 -0.0020831087 -0.0018109757 0.0020398651 -235.74715 0 2195300 -235.74715 -235.74715 -6.5291608e-06 -1.4633728e-05 0.00010136778 -0.00010632154 -235.74715 0 2195400 -235.74715 -235.74715 1.1892376e-05 1.0218674e-05 1.2452737e-05 1.3005719e-05 -235.74715 0 2195404 -235.74715 -235.74715 -4.3460714e-06 -4.7436465e-06 -4.7737581e-06 -3.5208097e-06 -235.74715 0 Loop time of 30.9514 on 1 procs for 1453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.74129136 -235.747154981 -235.747154981 Force two-norm initial, final = 1.09384 1.76907e-08 Force max component initial, final = 1.02324 1.03988e-08 Final line search alpha, max atom move = 1 1.03988e-08 Iterations, force evaluations = 1453 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.414 | 26.414 | 26.414 | 0.0 | 85.34 Neigh | 2.1299 | 2.1299 | 2.1299 | 0.0 | 6.88 Comm | 0.64155 | 0.64155 | 0.64155 | 0.0 | 2.07 Output | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.00 Modify | 0.0048003 | 0.0048003 | 0.0048003 | 0.0 | 0.02 Other | | 1.761 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 302 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2195404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195404 -235.61004 -235.61004 136.95163 -29.127352 -109.06583 549.04808 -235.61004 0 2195500 -235.61771 -235.61771 -1.1269235 17.443459 -26.248826 5.4245963 -235.61771 0 2195600 -235.61776 -235.61776 0.88815369 1.837553 1.3269175 -0.50000945 -235.61776 0 2195700 -235.61776 -235.61776 -0.6069702 -0.68195115 0.19980464 -1.3387641 -235.61776 0 2195800 -235.61776 -235.61776 -0.23562942 -0.31790519 -0.16076925 -0.22821383 -235.61776 0 2195900 -235.61776 -235.61776 0.11274093 0.22520103 0.23615664 -0.12313489 -235.61776 0 2196000 -235.61776 -235.61776 0.036651418 0.032605941 0.036732195 0.040616116 -235.61776 0 2196100 -235.61776 -235.61776 -0.0012861605 -0.0038069037 -8.3976114e-05 3.2398401e-05 -235.61776 0 2196200 -235.61776 -235.61776 -7.2226586e-07 2.0747678e-07 -4.4306449e-07 -1.9312099e-06 -235.61776 0 2196300 -235.61776 -235.61776 6.1299305e-08 8.3847772e-08 6.5544717e-08 3.4505426e-08 -235.61776 0 2196316 -235.61776 -235.61776 5.8526294e-08 8.3581923e-08 -6.1182565e-08 1.5317952e-07 -235.61776 0 Loop time of 18.9295 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.610036426 -235.617764088 -235.617764088 Force two-norm initial, final = 1.25458 4.04027e-10 Force max component initial, final = 1.19583 3.33554e-10 Final line search alpha, max atom move = 1 3.33554e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.338 | 16.338 | 16.338 | 0.0 | 86.31 Neigh | 1.015 | 1.015 | 1.015 | 0.0 | 5.36 Comm | 0.43519 | 0.43519 | 0.43519 | 0.0 | 2.30 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 0.02 Other | | 1.138 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 136 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 : 2196316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196316 -235.47199 -235.47199 148.52685 -68.148917 -85.213012 598.94248 -235.47199 0 2196400 -235.48071 -235.48071 3.1724137 8.5150845 -2.1534881 3.1556447 -235.48071 0 2196500 -235.48077 -235.48077 5.5494198 -2.5929518 8.8042978 10.436913 -235.48077 0 2196600 -235.48077 -235.48077 -0.32281995 -0.18570172 -0.49755994 -0.28519819 -235.48077 0 2196700 -235.48077 -235.48077 0.31385326 0.86591211 0.08075499 -0.0051073118 -235.48077 0 2196800 -235.48077 -235.48077 0.00028651158 0.014079341 0.010955998 -0.024175804 -235.48077 0 2196900 -235.48077 -235.48077 -0.0003423745 -0.0013642466 0.0013073367 -0.00097021352 -235.48077 0 2197000 -235.48077 -235.48077 -6.9156959e-06 -6.5351063e-06 1.2132668e-05 -2.6344649e-05 -235.48077 0 2197100 -235.48077 -235.48077 -2.2021058e-10 1.2558468e-08 -1.0431934e-08 -2.7871655e-09 -235.48077 0 2197109 -235.48077 -235.48077 9.8811532e-08 1.3287815e-07 8.9523946e-08 7.4032502e-08 -235.48077 0 Loop time of 16.4186 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471991353 -235.48077163 -235.48077163 Force two-norm initial, final = 1.36217 4.13111e-10 Force max component initial, final = 1.30496 2.89679e-10 Final line search alpha, max atom move = 1 2.89679e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.294 | 14.294 | 14.294 | 0.0 | 87.06 Neigh | 0.72815 | 0.72815 | 0.72815 | 0.0 | 4.43 Comm | 0.49618 | 0.49618 | 0.49618 | 0.0 | 3.02 Output | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.10 Modify | 0.0025682 | 0.0025682 | 0.0025682 | 0.0 | 0.02 Other | | 0.881 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2197109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197109 -235.33478 -235.33478 150.58951 -96.357382 -65.184005 613.3099 -235.33478 0 2197200 -235.34362 -235.34362 -1.5984409 -2.0455502 -0.055193685 -2.6945788 -235.34362 0 2197300 -235.34369 -235.34369 -0.41784123 -0.74037409 -1.9922012 1.4790516 -235.34369 0 2197400 -235.3437 -235.3437 0.47477108 -0.30890167 0.8883983 0.84481662 -235.3437 0 2197500 -235.3437 -235.3437 0.059674604 -0.096574762 0.17691931 0.098679266 -235.3437 0 2197600 -235.3437 -235.3437 0.0060725794 0.0018367746 0.16461085 -0.14822989 -235.3437 0 2197700 -235.3437 -235.3437 0.13126108 0.58320812 0.010969813 -0.2003947 -235.3437 0 2197800 -235.3437 -235.3437 -0.0527509 0.0054643465 -0.040427143 -0.1232899 -235.3437 0 2197900 -235.3437 -235.3437 -0.00094413562 -0.010846684 -0.0055065007 0.013520778 -235.3437 0 2198000 -235.3437 -235.3437 -0.00016493429 -0.001912971 -0.0012207271 0.0026388952 -235.3437 0 2198100 -235.3437 -235.3437 -8.9081247e-06 -0.0001356232 -5.8222971e-05 0.0001671218 -235.3437 0 2198101 -235.3437 -235.3437 2.1202217e-05 -3.4157805e-05 9.2351655e-05 5.4128e-06 -235.3437 0 Loop time of 20.4727 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33477643 -235.343698354 -235.343698354 Force two-norm initial, final = 1.39621 2.19285e-07 Force max component initial, final = 1.33679 2.01371e-07 Final line search alpha, max atom move = 1 2.01371e-07 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.962 | 17.962 | 17.962 | 0.0 | 87.74 Neigh | 0.92912 | 0.92912 | 0.92912 | 0.0 | 4.54 Comm | 0.40875 | 0.40875 | 0.40875 | 0.0 | 2.00 Output | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.00 Modify | 0.01943 | 0.01943 | 0.01943 | 0.0 | 0.09 Other | | 1.153 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198101 -235.20428 -235.20428 145.48434 -112.94776 -49.059088 598.45987 -235.20428 0 2198200 -235.21251 -235.21251 -1.1772896 2.0453522 0.49464353 -6.0718646 -235.21251 0 2198300 -235.21256 -235.21256 -0.1367467 -2.1337393 1.1728047 0.55069447 -235.21256 0 2198400 -235.21256 -235.21256 1.9444149 3.2973562 1.0649215 1.470967 -235.21256 0 2198500 -235.21256 -235.21256 0.27672135 0.83019507 -0.26316329 0.26313225 -235.21256 0 2198600 -235.21256 -235.21256 -0.2188684 -0.072211623 -0.48604537 -0.098348209 -235.21256 0 2198700 -235.21256 -235.21256 -0.16488166 -0.076801546 0.012891211 -0.43073464 -235.21256 0 2198800 -235.21256 -235.21256 0.078430259 0.068966738 0.050217421 0.11610662 -235.21256 0 2198900 -235.21256 -235.21256 -0.0094275947 -0.0087601689 -0.013690604 -0.0058320112 -235.21256 0 2198986 -235.21256 -235.21256 -2.5595587e-05 -3.7383076e-05 5.1229226e-05 -9.0632911e-05 -235.21256 0 Loop time of 18.3131 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204279455 -235.212561654 -235.212561654 Force two-norm initial, final = 1.36604 1.24568e-06 Force max component initial, final = 1.30496 2.29435e-07 Final line search alpha, max atom move = 1 2.29435e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.906 | 15.906 | 15.906 | 0.0 | 86.86 Neigh | 0.88431 | 0.88431 | 0.88431 | 0.0 | 4.83 Comm | 0.48026 | 0.48026 | 0.48026 | 0.0 | 2.62 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0028436 | 0.0028436 | 0.0028436 | 0.0 | 0.02 Other | | 1.039 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198986 -235.08469 -235.08469 136.07913 -117.55761 -34.85329 560.64828 -235.08469 0 2199000 -235.09046 -235.09046 -134.53525 -51.797982 -103.86121 -247.94656 -235.09046 0 2199100 -235.09175 -235.09175 5.8372499 8.1260507 2.1262971 7.2594017 -235.09175 0 2199200 -235.09182 -235.09182 0.057950146 -0.25288547 -0.071151662 0.49788757 -235.09182 0 2199300 -235.09182 -235.09182 -0.70669027 -0.40723287 -0.7746759 -0.93816203 -235.09182 0 2199400 -235.09182 -235.09182 0.048787868 0.065915563 0.015885515 0.064562525 -235.09182 0 2199500 -235.09182 -235.09182 0.019295341 0.015514768 0.032009842 0.010361414 -235.09182 0 2199600 -235.09182 -235.09182 0.0078335653 0.049904712 0.0014152137 -0.02781923 -235.09182 0 2199700 -235.09182 -235.09182 0.041871082 0.018881731 0.078658536 0.028072979 -235.09182 0 2199800 -235.09182 -235.09182 0.0042640124 0.0037650078 0.0016106018 0.0074164277 -235.09182 0 2199900 -235.09182 -235.09182 0.008448385 0.014673189 0.0066341791 0.0040377874 -235.09182 0 2200000 -235.09182 -235.09182 0.0028358004 0.0013097658 0.0037424006 0.0034552347 -235.09182 0 2200100 -235.09182 -235.09182 0.00028137224 0.00039706682 0.0003333056 0.0001137443 -235.09182 0 2200200 -235.09182 -235.09182 8.1268621e-07 -1.6639491e-06 2.3047938e-06 1.7972139e-06 -235.09182 0 2200300 -235.09182 -235.09182 -3.181564e-08 -3.0992822e-08 -2.0538409e-08 -4.3915689e-08 -235.09182 0 2200336 -235.09182 -235.09182 2.9228182e-09 2.9144157e-09 -9.7963828e-10 6.8336771e-09 -235.09182 0 Loop time of 27.5236 on 1 procs for 1350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.084690665 -235.09181718 -235.09181718 Force two-norm initial, final = 1.28266 2.03902e-11 Force max component initial, final = 1.22302 1.49057e-11 Final line search alpha, max atom move = 1 1.49057e-11 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.499 | 24.499 | 24.499 | 0.0 | 89.01 Neigh | 0.87094 | 0.87094 | 0.87094 | 0.0 | 3.16 Comm | 0.64887 | 0.64887 | 0.64887 | 0.0 | 2.36 Output | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.00 Modify | 0.0044212 | 0.0044212 | 0.0044212 | 0.0 | 0.02 Other | | 1.499 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 2200336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200336 -234.97883 -234.97883 122.71899 -114.00199 -24.916433 507.07541 -234.97883 0 2200400 -234.9844 -234.9844 0.19709399 -10.068043 23.057459 -12.398134 -234.9844 0 2200500 -234.98454 -234.98454 1.1897069 0.97102593 1.7668463 0.83124842 -234.98454 0 2200600 -234.98455 -234.98455 -0.78313575 -0.35945883 -0.72895882 -1.2609896 -234.98455 0 2200700 -234.98455 -234.98455 0.45774481 0.53322647 1.5318883 -0.69188034 -234.98455 0 2200800 -234.98455 -234.98455 -0.21443701 -0.51972221 -0.1323607 0.0087718897 -234.98455 0 2200900 -234.98455 -234.98455 -0.023758651 -0.042033156 -0.0231542 -0.0060885984 -234.98455 0 2201000 -234.98455 -234.98455 0.044423238 0.04711778 0.061514208 0.024637727 -234.98455 0 2201002 -234.98455 -234.98455 -0.0070214483 -0.0099278089 -0.016328806 0.0051922696 -234.98455 0 Loop time of 13.8675 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.978825243 -234.984547883 -234.984547883 Force two-norm initial, final = 1.16243 5.55377e-05 Force max component initial, final = 1.10661 3.56458e-05 Final line search alpha, max atom move = 1 3.56458e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 86.32 Neigh | 0.78109 | 0.78109 | 0.78109 | 0.0 | 5.63 Comm | 0.39646 | 0.39646 | 0.39646 | 0.0 | 2.86 Output | 0.016707 | 0.016707 | 0.016707 | 0.0 | 0.12 Modify | 0.018411 | 0.018411 | 0.018411 | 0.0 | 0.13 Other | | 0.6845 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 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 : 2201002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201002 -234.88842 -234.88842 104.99466 -104.19527 -18.374983 437.55424 -234.88842 0 2201100 -234.89259 -234.89259 -1.3409266 -1.5919289 -0.77464737 -1.6562037 -234.89259 0 2201200 -234.89267 -234.89267 -0.29936097 -0.14642411 -0.15794683 -0.59371196 -234.89267 0 2201300 -234.89267 -234.89267 0.041306967 -0.14191106 -0.52948852 0.79532048 -234.89267 0 2201400 -234.89267 -234.89267 0.023293077 -0.07164777 0.30526834 -0.16374134 -234.89267 0 2201500 -234.89267 -234.89267 0.0019116415 0.030388021 -0.021704364 -0.0029487322 -234.89267 0 2201600 -234.89267 -234.89267 -0.00018789141 0.039329358 -0.012238296 -0.027654736 -234.89267 0 2201700 -234.89267 -234.89267 -0.00014968192 0.0044801304 -0.0036223881 -0.001306788 -234.89267 0 2201703 -234.89267 -234.89267 -0.011052995 -0.020349844 -0.01783207 0.0050229303 -234.89267 0 Loop time of 14.3206 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.888422922 -234.892668269 -234.892668269 Force two-norm initial, final = 1.00559 6.16723e-05 Force max component initial, final = 0.955249 4.44473e-05 Final line search alpha, max atom move = 1 4.44473e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.636 | 12.636 | 12.636 | 0.0 | 88.24 Neigh | 0.6522 | 0.6522 | 0.6522 | 0.0 | 4.55 Comm | 0.31863 | 0.31863 | 0.31863 | 0.0 | 2.23 Output | 0.016689 | 0.016689 | 0.016689 | 0.0 | 0.12 Modify | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.01 Other | | 0.695 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2201703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201703 -234.81445 -234.81445 85.434609 -90.551175 -13.120975 359.97598 -234.81445 0 2201800 -234.81731 -234.81731 1.3129794 -1.4606521 1.9790002 3.42059 -234.81731 0 2201900 -234.81732 -234.81732 -1.2994222 -0.82750374 -1.40737 -1.6633929 -234.81732 0 2202000 -234.81732 -234.81732 -0.89364439 -1.0097542 -0.84416872 -0.82701031 -234.81732 0 2202100 -234.81732 -234.81732 -0.2091023 0.22485931 0.18317816 -1.0353444 -234.81732 0 2202200 -234.81732 -234.81732 0.001899703 0.0089262988 0.0035190165 -0.0067462063 -234.81732 0 2202300 -234.81732 -234.81732 0.0012915034 0.0016360138 0.0010518837 0.0011866127 -234.81732 0 2202400 -234.81732 -234.81732 0.00018935959 0.00020038008 0.00014607876 0.00022161994 -234.81732 0 2202500 -234.81732 -234.81732 1.0404341e-07 1.6619762e-07 2.8492598e-09 1.4308334e-07 -234.81732 0 2202577 -234.81732 -234.81732 -1.7672966e-09 1.2215948e-09 1.4730563e-08 -2.1254048e-08 -234.81732 0 Loop time of 17.6703 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.814446049 -234.817316537 -234.817316537 Force two-norm initial, final = 0.829665 5.66832e-11 Force max component initial, final = 0.786145 4.64143e-11 Final line search alpha, max atom move = 1 4.64143e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.871 | 15.871 | 15.871 | 0.0 | 89.82 Neigh | 0.56718 | 0.56718 | 0.56718 | 0.0 | 3.21 Comm | 0.38192 | 0.38192 | 0.38192 | 0.0 | 2.16 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0025828 | 0.0025828 | 0.0025828 | 0.0 | 0.01 Other | | 0.8469 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 Neighbor list builds = 88 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 : 2202577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202577 -234.75739 -234.75739 66.0207 -71.924209 -8.852027 278.83833 -234.75739 0 2202600 -234.75893 -234.75893 -13.837415 -21.424538 5.9050872 -25.992794 -234.75893 0 2202700 -234.75911 -234.75911 0.51161571 -0.044013276 1.2872029 0.29165747 -234.75911 0 2202800 -234.75911 -234.75911 -0.5852332 -0.65245414 0.43156101 -1.5348065 -234.75911 0 2202900 -234.75911 -234.75911 -0.51287135 -0.74818339 -0.65565675 -0.13477393 -234.75911 0 2203000 -234.75911 -234.75911 0.05317325 -0.0031718192 0.11486718 0.047824387 -234.75911 0 2203100 -234.75911 -234.75911 -0.0020475622 -0.0039177663 -0.00073018681 -0.0014947334 -234.75911 0 2203101 -234.75911 -234.75911 -0.0011948823 0.011970099 -0.013592351 -0.001962395 -234.75911 0 Loop time of 10.9588 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.757387087 -234.759114478 -234.759114478 Force two-norm initial, final = 0.643534 4.17515e-05 Force max component initial, final = 0.609118 2.96974e-05 Final line search alpha, max atom move = 1 2.96974e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6838 | 9.6838 | 9.6838 | 0.0 | 88.37 Neigh | 0.55392 | 0.55392 | 0.55392 | 0.0 | 5.05 Comm | 0.23268 | 0.23268 | 0.23268 | 0.0 | 2.12 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.02 Other | | 0.4864 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2203101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203101 -234.71755 -234.71755 45.882178 -51.754363 -5.6440509 195.04495 -234.71755 0 2203200 -234.71839 -234.71839 2.4616601 4.833644 0.033625045 2.5177114 -234.71839 0 2203300 -234.7184 -234.7184 0.089893048 -0.037581815 0.32751618 -0.020255222 -234.7184 0 2203400 -234.7184 -234.7184 0.053211605 0.070919368 -0.33758864 0.42630409 -234.7184 0 2203500 -234.7184 -234.7184 -0.64591601 -0.9075025 -0.3107482 -0.71949732 -234.7184 0 2203600 -234.7184 -234.7184 -0.011069158 -0.01876874 -0.0049362617 -0.0095024739 -234.7184 0 2203700 -234.7184 -234.7184 0.014520949 0.0057062493 0.022117208 0.01573939 -234.7184 0 2203800 -234.7184 -234.7184 -0.00013241809 -0.00019040731 5.0154403e-05 -0.00025700137 -234.7184 0 2203900 -234.7184 -234.7184 -2.8835143e-09 -6.4896315e-08 7.4707926e-09 4.8774979e-08 -234.7184 0 2204000 -234.7184 -234.7184 -1.4755437e-09 -1.1260678e-08 -2.5294553e-09 9.3635027e-09 -234.7184 0 2204027 -234.7184 -234.7184 -2.3224767e-09 -2.3754389e-09 -3.2647239e-09 -1.3272671e-09 -234.7184 0 Loop time of 18.5062 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.717550823 -234.718404246 -234.718404246 Force two-norm initial, final = 0.450959 9.57081e-12 Force max component initial, final = 0.426166 7.13417e-12 Final line search alpha, max atom move = 1 7.13417e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.593 | 16.593 | 16.593 | 0.0 | 89.66 Neigh | 0.4609 | 0.4609 | 0.4609 | 0.0 | 2.49 Comm | 0.43656 | 0.43656 | 0.43656 | 0.0 | 2.36 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0027978 | 0.0027978 | 0.0027978 | 0.0 | 0.02 Other | | 1.013 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2204027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204027 -234.69504 -234.69504 26.129147 -29.176676 -2.6464451 110.21056 -234.69504 0 2204100 -234.69532 -234.69532 -0.86926598 -0.78610866 -0.12767646 -1.6940128 -234.69532 0 2204200 -234.69533 -234.69533 -0.056122927 0.56030262 -1.0290635 0.30039213 -234.69533 0 2204300 -234.69533 -234.69533 -0.39359189 -0.089328014 -0.64577242 -0.44567523 -234.69533 0 2204400 -234.69533 -234.69533 0.29945639 -0.098868408 0.69123169 0.30600588 -234.69533 0 2204500 -234.69533 -234.69533 -0.015544291 -0.0065580685 -0.0076770646 -0.032397741 -234.69533 0 2204600 -234.69533 -234.69533 -0.050267055 -0.036324553 -0.054490924 -0.059985688 -234.69533 0 2204700 -234.69533 -234.69533 -0.0034637774 -0.0066654526 0.0011024749 -0.0048283545 -234.69533 0 2204800 -234.69533 -234.69533 0.00023125416 -8.5474519e-05 0.0040351366 -0.0032558996 -234.69533 0 2204852 -234.69533 -234.69533 0.00011362687 1.8055197e-05 0.00019844919 0.00012437622 -234.69533 0 Loop time of 16.398 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.695042341 -234.69532592 -234.69532592 Force two-norm initial, final = 0.254937 1.77706e-06 Force max component initial, final = 0.240843 4.33701e-07 Final line search alpha, max atom move = 1 4.33701e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.912 | 14.912 | 14.912 | 0.0 | 90.94 Neigh | 0.35294 | 0.35294 | 0.35294 | 0.0 | 2.15 Comm | 0.406 | 0.406 | 0.406 | 0.0 | 2.48 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0025692 | 0.0025692 | 0.0025692 | 0.0 | 0.02 Other | | 0.7238 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 2204852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204852 -234.68989 -234.68989 6.6883233 -6.5045283 -0.2017585 26.771257 -234.68989 0 2204900 -234.68992 -234.68992 0.31527901 0.24280204 0.27227378 0.4307612 -234.68992 0 2205000 -234.68992 -234.68992 -0.04119587 0.014347482 -0.099367375 -0.038567718 -234.68992 0 2205100 -234.68992 -234.68992 -0.007020982 -0.066267086 0.022163941 0.023040199 -234.68992 0 2205200 -234.68992 -234.68992 0.16885475 0.13511405 0.1578867 0.21356349 -234.68992 0 2205300 -234.68992 -234.68992 0.13071198 0.13213586 0.13145972 0.12854037 -234.68992 0 2205400 -234.68992 -234.68992 -0.036269582 -0.0074198958 -0.039859216 -0.061529633 -234.68992 0 2205500 -234.68992 -234.68992 0.0007146812 -0.0045993944 0.00097512033 0.0057683176 -234.68992 0 2205600 -234.68992 -234.68992 0.0023040846 0.00292338 0.0034331597 0.00055571416 -234.68992 0 2205700 -234.68992 -234.68992 2.5494245e-08 -2.5306794e-08 -5.5433749e-08 1.5722328e-07 -234.68992 0 2205769 -234.68992 -234.68992 -1.0331818e-09 -4.6035686e-11 4.9260061e-09 -7.9795157e-09 -234.68992 0 Loop time of 17.9856 on 1 procs for 917 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.689892813 -234.689920262 -234.689920262 Force two-norm initial, final = 0.0624663 3.07193e-11 Force max component initial, final = 0.0585085 1.74392e-11 Final line search alpha, max atom move = 1 1.74392e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.489 | 16.489 | 16.489 | 0.0 | 91.68 Neigh | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.60 Comm | 0.30445 | 0.30445 | 0.30445 | 0.0 | 1.69 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0028489 | 0.0028489 | 0.0028489 | 0.0 | 0.02 Other | | 1.082 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43126 ave 43126 max 43126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43126 Ave neighs/atom = 371.776 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 : 2205769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205769 -234.70211 -234.70211 -13.95021 15.208336 1.307661 -58.366627 -234.70211 0 2205800 -234.7022 -234.7022 -0.36742902 0.95073012 -0.74776019 -1.305257 -234.7022 0 2205900 -234.7022 -234.7022 -0.35016053 0.73829495 -0.46378508 -1.3249914 -234.7022 0 2206000 -234.7022 -234.7022 0.33425982 0.60743723 -0.008249559 0.40359178 -234.7022 0 2206100 -234.7022 -234.7022 -0.0083473137 0.040101233 -0.056392175 -0.0087509993 -234.7022 0 2206200 -234.7022 -234.7022 0.0023890368 0.0065274587 0.0080795845 -0.0074399329 -234.7022 0 2206300 -234.7022 -234.7022 -1.223642e-05 -5.8631153e-07 -4.1557212e-05 5.4342624e-06 -234.7022 0 2206400 -234.7022 -234.7022 -9.8504353e-09 5.1698986e-07 -6.9634183e-07 1.4980067e-07 -234.7022 0 2206500 -234.7022 -234.7022 3.6230771e-08 3.9182341e-08 -1.6905156e-08 8.6415127e-08 -234.7022 0 2206600 -234.7022 -234.7022 6.0686349e-09 9.5548331e-09 1.0445307e-08 -1.7942356e-09 -234.7022 0 2206645 -234.7022 -234.7022 4.2387098e-10 2.7569256e-10 7.4754354e-10 2.4837685e-10 -234.7022 0 Loop time of 17.1832 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.702113283 -234.702201892 -234.702201892 Force two-norm initial, final = 0.135135 2.58183e-12 Force max component initial, final = 0.127563 1.63373e-12 Final line search alpha, max atom move = 1 1.63373e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 91.64 Neigh | 0.18595 | 0.18595 | 0.18595 | 0.0 | 1.08 Comm | 0.35484 | 0.35484 | 0.35484 | 0.0 | 2.07 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 0.02 Other | | 0.8919 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43102 ave 43102 max 43102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43102 Ave neighs/atom = 371.569 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 : 2206645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206645 -234.7317 -234.7317 -32.785481 36.473504 4.0670746 -138.89702 -234.7317 0 2206700 -234.73215 -234.73215 -1.4510035 0.64423045 -3.5977644 -1.3994767 -234.73215 0 2206800 -234.73216 -234.73216 0.049139451 -0.15064097 0.90776068 -0.60970136 -234.73216 0 2206900 -234.73216 -234.73216 -0.056263142 -0.09169983 -0.12652145 0.049431858 -234.73216 0 2207000 -234.73216 -234.73216 0.26048904 0.27175493 0.25194947 0.25776272 -234.73216 0 2207100 -234.73216 -234.73216 0.28326746 0.27666152 0.43600678 0.13713407 -234.73216 0 2207200 -234.73216 -234.73216 0.040776591 0.046694346 0.013103317 0.06253211 -234.73216 0 2207300 -234.73216 -234.73216 0.025477303 0.0042657754 0.039859366 0.032306767 -234.73216 0 2207345 -234.73216 -234.73216 -0.006017324 -0.011294591 0.0040102933 -0.010767675 -234.73216 0 Loop time of 13.8588 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.731701624 -234.732159999 -234.732159999 Force two-norm initial, final = 0.321066 4.91256e-05 Force max component initial, final = 0.303551 2.46799e-05 Final line search alpha, max atom move = 1 2.46799e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 89.60 Neigh | 0.34304 | 0.34304 | 0.34304 | 0.0 | 2.48 Comm | 0.17535 | 0.17535 | 0.17535 | 0.0 | 1.27 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0020416 | 0.0020416 | 0.0020416 | 0.0 | 0.01 Other | | 0.921 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 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 : 2207345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207345 -234.77858 -234.77858 -52.289973 55.952919 6.0961543 -218.91899 -234.77858 0 2207400 -234.77967 -234.77967 2.3032737 8.2924623 -2.5768916 1.1942503 -234.77967 0 2207500 -234.7797 -234.7797 1.3427958 1.8836729 -0.96969047 3.1144051 -234.7797 0 2207600 -234.7797 -234.7797 -1.8989346 -2.8243207 -1.0615688 -1.8109142 -234.7797 0 2207700 -234.77971 -234.77971 0.44784582 0.22603122 0.67109905 0.44640719 -234.77971 0 2207800 -234.77971 -234.77971 0.097862163 -0.024442605 0.21628289 0.1017462 -234.77971 0 2207900 -234.77971 -234.77971 -0.0026118332 0.13878119 -0.1295845 -0.017032195 -234.77971 0 2208000 -234.77971 -234.77971 0.007050891 0.014258381 0.0025392702 0.0043550215 -234.77971 0 2208100 -234.77971 -234.77971 0.0002116878 7.6022897e-05 0.00019577416 0.00036326635 -234.77971 0 2208200 -234.77971 -234.77971 3.5736653e-06 3.8893715e-06 2.6439044e-06 4.1877201e-06 -234.77971 0 2208268 -234.77971 -234.77971 6.6073613e-09 9.500852e-09 2.905547e-09 7.4156847e-09 -234.77971 0 Loop time of 18.5989 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.778582076 -234.7797082 -234.7797082 Force two-norm initial, final = 0.504898 4.45009e-11 Force max component initial, final = 0.47838 2.07562e-11 Final line search alpha, max atom move = 1 2.07562e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.337 | 16.337 | 16.337 | 0.0 | 87.84 Neigh | 0.75569 | 0.75569 | 0.75569 | 0.0 | 4.06 Comm | 0.3538 | 0.3538 | 0.3538 | 0.0 | 1.90 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0025492 | 0.0025492 | 0.0025492 | 0.0 | 0.01 Other | | 1.15 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2208268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208268 -234.84258 -234.84258 -69.876126 74.609721 9.5128078 -293.75091 -234.84258 0 2208300 -234.84447 -234.84447 9.010443 -2.9447411 -6.946195 36.922265 -234.84447 0 2208400 -234.84463 -234.84463 0.0018588033 -1.9004439 0.17794368 1.7280766 -234.84463 0 2208500 -234.84463 -234.84463 -0.10587742 0.37613403 -0.61924934 -0.07451695 -234.84463 0 2208600 -234.84463 -234.84463 0.090685337 -0.48202672 0.70837976 0.045702966 -234.84463 0 2208700 -234.84463 -234.84463 0.10464171 -0.016481496 0.062636819 0.2677698 -234.84463 0 2208800 -234.84463 -234.84463 0.00075481095 -0.0063128237 0.0029958962 0.0055813604 -234.84463 0 2208900 -234.84463 -234.84463 -7.6486834e-05 -4.6939549e-05 -0.00027348902 9.0968066e-05 -234.84463 0 2208978 -234.84463 -234.84463 -3.0963248e-07 0.00012477544 -0.00015742566 3.1721328e-05 -234.84463 0 Loop time of 14.3998 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.842575648 -234.844631311 -234.844631311 Force two-norm initial, final = 0.677295 4.725e-07 Force max component initial, final = 0.641785 3.43877e-07 Final line search alpha, max atom move = 1 3.43877e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.676 | 12.676 | 12.676 | 0.0 | 88.03 Neigh | 0.53868 | 0.53868 | 0.53868 | 0.0 | 3.74 Comm | 0.32305 | 0.32305 | 0.32305 | 0.0 | 2.24 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0021577 | 0.0021577 | 0.0021577 | 0.0 | 0.01 Other | | 0.8598 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2208978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208978 -234.92329 -234.92329 -87.347671 89.07259 13.649079 -364.76468 -234.92329 0 2209000 -234.92618 -234.92618 11.599975 20.370484 2.9535283 11.475913 -234.92618 0 2209100 -234.9265 -234.9265 1.1521757 0.85751681 1.7379413 0.86106904 -234.9265 0 2209200 -234.92651 -234.92651 -0.18156723 0.5313168 0.7190552 -1.7950737 -234.92651 0 2209300 -234.92651 -234.92651 -0.09637708 0.12108821 -0.60711201 0.19689255 -234.92651 0 2209400 -234.92651 -234.92651 -0.12429805 -0.52932632 -0.15146493 0.30789711 -234.92651 0 2209500 -234.92651 -234.92651 -0.065925108 -0.16210032 0.11991435 -0.15558936 -234.92651 0 2209600 -234.92651 -234.92651 -0.00079968978 0.031572094 -0.0093856336 -0.024585529 -234.92651 0 2209700 -234.92651 -234.92651 -0.00079516435 -0.0012623602 0.00029105192 -0.0014141847 -234.92651 0 2209800 -234.92651 -234.92651 -1.6989703e-05 -1.7249069e-05 -1.9868192e-05 -1.3851848e-05 -234.92651 0 2209822 -234.92651 -234.92651 -2.854418e-07 -1.7168311e-06 -1.8334618e-06 2.6939675e-06 -234.92651 0 Loop time of 17.0774 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 = -234.923292009 -234.926508856 -234.926508856 Force two-norm initial, final = 0.839217 1.25481e-08 Force max component initial, final = 0.796743 5.88464e-09 Final line search alpha, max atom move = 1 5.88464e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.062 | 15.062 | 15.062 | 0.0 | 88.20 Neigh | 0.69488 | 0.69488 | 0.69488 | 0.0 | 4.07 Comm | 0.37594 | 0.37594 | 0.37594 | 0.0 | 2.20 Output | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.00 Modify | 0.039304 | 0.039304 | 0.039304 | 0.0 | 0.23 Other | | 0.9044 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 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 : 2209822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209822 -235.02002 -235.02002 -102.67223 100.45164 19.942483 -428.41081 -235.02002 0 2209900 -235.0244 -235.0244 -4.8751222 -7.0630002 -8.9174778 1.3551113 -235.0244 0 2210000 -235.02453 -235.02453 2.8396044 6.6017564 3.133032 -1.2159752 -235.02453 0 2210100 -235.02453 -235.02453 0.16325485 -0.11677993 0.24466769 0.3618768 -235.02453 0 2210200 -235.02453 -235.02453 -0.0069822781 0.035637101 -0.059157733 0.0025737982 -235.02453 0 2210300 -235.02453 -235.02453 0.11635925 -0.040386965 0.16776658 0.22169813 -235.02453 0 2210400 -235.02453 -235.02453 -0.046927108 -0.094286584 -0.011388738 -0.035106001 -235.02453 0 2210500 -235.02453 -235.02453 0.0090987039 0.037882076 -0.021486881 0.010900917 -235.02453 0 2210600 -235.02453 -235.02453 -0.0012136022 0.0039953414 0.013985346 -0.021621494 -235.02453 0 2210700 -235.02453 -235.02453 0.0021269628 0.0014729549 0.0023081409 0.0025997927 -235.02453 0 2210800 -235.02453 -235.02453 0.00023854039 0.00042583742 0.00011186057 0.00017792319 -235.02453 0 2210861 -235.02453 -235.02453 0.00035265337 0.00029448747 0.00012457626 0.00063889639 -235.02453 0 Loop time of 21.3504 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.020015496 -235.024533243 -235.024533243 Force two-norm initial, final = 0.983893 1.57689e-06 Force max component initial, final = 0.935482 1.3952e-06 Final line search alpha, max atom move = 1 1.3952e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.611 | 18.611 | 18.611 | 0.0 | 87.17 Neigh | 1.0219 | 1.0219 | 1.0219 | 0.0 | 4.79 Comm | 0.62663 | 0.62663 | 0.62663 | 0.0 | 2.93 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.0032389 | 0.0032389 | 0.0032389 | 0.0 | 0.02 Other | | 1.087 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43142 ave 43142 max 43142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43142 Ave neighs/atom = 371.914 Neighbor list builds = 154 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 : 2210861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210861 -235.13144 -235.13144 -116.4217 106.57592 26.489735 -482.33074 -235.13144 0 2210900 -235.13698 -235.13698 1.0311073 9.7834708 2.8809303 -9.5710792 -235.13698 0 2211000 -235.13729 -235.13729 0.071501682 1.1497721 0.18020551 -1.1154725 -235.13729 0 2211100 -235.13729 -235.13729 -0.15220607 -0.42709233 1.3026412 -1.3321671 -235.13729 0 2211200 -235.1373 -235.1373 -0.11068401 -0.67925485 0.24938801 0.097814799 -235.1373 0 2211300 -235.1373 -235.1373 -0.25723517 -0.1431031 -0.55219735 -0.076405056 -235.1373 0 2211400 -235.1373 -235.1373 -0.0075864183 0.10838428 -0.019375671 -0.11176787 -235.1373 0 2211500 -235.1373 -235.1373 0.00063033396 0.1053107 0.045574135 -0.14899384 -235.1373 0 2211600 -235.1373 -235.1373 0.0026528684 0.00031183111 0.0053343069 0.0023124673 -235.1373 0 2211700 -235.1373 -235.1373 0.00021654839 -0.00018868119 0.00013102219 0.00070730416 -235.1373 0 2211800 -235.1373 -235.1373 1.7657439e-05 3.833362e-05 -9.8793489e-06 2.4518047e-05 -235.1373 0 2211900 -235.1373 -235.1373 9.2792445e-07 2.0517095e-07 1.4575798e-06 1.1210226e-06 -235.1373 0 2212000 -235.1373 -235.1373 -4.9507761e-09 -1.4144347e-08 -1.1206814e-08 1.0498832e-08 -235.1373 0 2212100 -235.1373 -235.1373 3.9854287e-10 -2.736553e-10 6.1176429e-09 -4.648359e-09 -235.1373 0 2212106 -235.1373 -235.1373 1.2982379e-09 -3.0709247e-09 4.6102986e-10 6.5046085e-09 -235.1373 0 Loop time of 24.9279 on 1 procs for 1245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.131437489 -235.137297268 -235.137297268 Force two-norm initial, final = 1.10514 1.58673e-11 Force max component initial, final = 1.05286 1.41999e-11 Final line search alpha, max atom move = 1 1.41999e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.38 | 22.38 | 22.38 | 0.0 | 89.78 Neigh | 0.714 | 0.714 | 0.714 | 0.0 | 2.86 Comm | 0.47749 | 0.47749 | 0.47749 | 0.0 | 1.92 Output | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.00 Modify | 0.020262 | 0.020262 | 0.020262 | 0.0 | 0.08 Other | | 1.336 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43114 ave 43114 max 43114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43114 Ave neighs/atom = 371.672 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 : 2212106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212106 -235.25541 -235.25541 -125.96529 105.38436 37.068265 -520.34851 -235.25541 0 2212200 -235.26221 -235.26221 -6.8738081 -14.684658 -21.650202 15.713435 -235.26221 0 2212300 -235.26242 -235.26242 -10.258013 -19.512282 -13.4815 2.2197428 -235.26242 0 2212400 -235.26245 -235.26245 1.740143 1.9448566 2.1270995 1.1484729 -235.26245 0 2212500 -235.26246 -235.26246 -0.76848409 -0.24101779 -0.4416819 -1.6227526 -235.26246 0 2212600 -235.26246 -235.26246 -0.60377713 -0.021852231 -0.49005167 -1.2994275 -235.26246 0 2212700 -235.26246 -235.26246 -0.14525675 -0.45966955 -0.024566354 0.048465642 -235.26246 0 2212800 -235.26246 -235.26246 0.035626021 0.034317806 -0.69244048 0.76500073 -235.26246 0 2212900 -235.26246 -235.26246 0.017720791 -0.071820551 -0.031741049 0.15672397 -235.26246 0 2213000 -235.26246 -235.26246 0.0075534944 -0.0067288934 0.011405856 0.017983521 -235.26246 0 2213100 -235.26246 -235.26246 1.0078509e-05 1.319554e-05 4.6896381e-05 -2.9856393e-05 -235.26246 0 2213200 -235.26246 -235.26246 -7.412214e-07 2.316556e-06 3.9354971e-06 -8.4757173e-06 -235.26246 0 2213219 -235.26246 -235.26246 -1.1602999e-06 -1.324614e-06 -2.1525778e-06 -3.7079238e-09 -235.26246 0 Loop time of 24.3932 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255412612 -235.26245896 -235.26245896 Force two-norm initial, final = 1.18955 6.42589e-09 Force max component initial, final = 1.1354 4.69531e-09 Final line search alpha, max atom move = 1 4.69531e-09 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.898 | 19.898 | 19.898 | 0.0 | 81.57 Neigh | 2.644 | 2.644 | 2.644 | 0.0 | 10.84 Comm | 0.66501 | 0.66501 | 0.66501 | 0.0 | 2.73 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.0033593 | 0.0033593 | 0.0033593 | 0.0 | 0.01 Other | | 1.183 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43098 ave 43098 max 43098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43098 Ave neighs/atom = 371.534 Neighbor list builds = 376 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2213219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213219 -235.38852 -235.38852 -133.90972 95.907593 48.405689 -546.04244 -235.38852 0 2213300 -235.39638 -235.39638 -10.654943 -31.802708 12.433156 -12.595276 -235.39638 0 2213400 -235.39646 -235.39646 -0.74152284 -0.097026272 -2.0328075 -0.094734729 -235.39646 0 2213500 -235.39646 -235.39646 -0.35495305 0.16206714 -0.20212961 -1.0247967 -235.39646 0 2213600 -235.39646 -235.39646 0.40279274 0.53966288 0.25778715 0.41092819 -235.39646 0 2213700 -235.39646 -235.39646 0.057757221 -0.021438906 0.14450703 0.050203542 -235.39646 0 2213800 -235.39646 -235.39646 8.5589088e-05 0.00019475634 -0.0015852945 0.0016473054 -235.39646 0 2213900 -235.39646 -235.39646 -6.3814953e-05 -3.3887296e-05 -9.0911498e-05 -6.6646064e-05 -235.39646 0 2214000 -235.39646 -235.39646 8.7355677e-09 7.9070281e-08 -7.9047041e-09 -4.4958874e-08 -235.39646 0 2214100 -235.39646 -235.39646 1.9062909e-10 -1.1631473e-08 5.0015216e-09 7.2018386e-09 -235.39646 0 2214200 -235.39646 -235.39646 -1.4626944e-09 -8.3072843e-10 -1.6527283e-09 -1.9046264e-09 -235.39646 0 2214269 -235.39646 -235.39646 -1.6485508e-10 -1.6408973e-09 1.7174901e-09 -5.7115807e-10 -235.39646 0 Loop time of 21.0492 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.388516478 -235.39646213 -235.39646213 Force two-norm initial, final = 1.24414 5.44758e-12 Force max component initial, final = 1.19098 3.74464e-12 Final line search alpha, max atom move = 1 3.74464e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.753 | 18.753 | 18.753 | 0.0 | 89.09 Neigh | 0.69577 | 0.69577 | 0.69577 | 0.0 | 3.31 Comm | 0.32757 | 0.32757 | 0.32757 | 0.0 | 1.56 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.00 Modify | 0.003083 | 0.003083 | 0.003083 | 0.0 | 0.01 Other | | 1.269 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43118 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 371.707 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 : 2214269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214269 -235.526 -235.526 -135.49455 77.909459 63.975509 -548.36861 -235.526 0 2214300 -235.53332 -235.53332 5.0310636 -25.652067 19.835391 20.909866 -235.53332 0 2214400 -235.53423 -235.53423 0.547448 -0.88224986 2.6475042 -0.12291031 -235.53423 0 2214500 -235.53425 -235.53425 -0.071067468 -1.849158 1.5401161 0.095839522 -235.53425 0 2214600 -235.53426 -235.53426 -0.26220179 -0.096117357 -0.12091078 -0.56957723 -235.53426 0 2214700 -235.53426 -235.53426 -0.078513808 -0.0086260006 -0.16916678 -0.057748644 -235.53426 0 2214800 -235.53426 -235.53426 -0.08312973 -0.12107487 -0.023998854 -0.10431547 -235.53426 0 2214900 -235.53426 -235.53426 -0.026049282 0.018115236 0.0065490899 -0.10281217 -235.53426 0 2215000 -235.53426 -235.53426 -0.001788706 0.046389453 -0.04364103 -0.0081145415 -235.53426 0 2215100 -235.53426 -235.53426 -1.2901154e-06 -6.1197026e-06 2.6773965e-06 -4.2804015e-07 -235.53426 0 2215200 -235.53426 -235.53426 -1.0750402e-07 7.689493e-07 2.9605705e-08 -1.1210671e-06 -235.53426 0 2215297 -235.53426 -235.53426 -1.3925114e-08 4.428433e-08 2.640769e-08 -1.1246736e-07 -235.53426 0 Loop time of 21.0944 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.525998327 -235.534255533 -235.534255533 Force two-norm initial, final = 1.247 2.71131e-10 Force max component initial, final = 1.19555 2.45246e-10 Final line search alpha, max atom move = 1 2.45246e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 88.08 Neigh | 0.88379 | 0.88379 | 0.88379 | 0.0 | 4.19 Comm | 0.48281 | 0.48281 | 0.48281 | 0.0 | 2.29 Output | 0.01683 | 0.01683 | 0.01683 | 0.0 | 0.08 Modify | 0.0035093 | 0.0035093 | 0.0035093 | 0.0 | 0.02 Other | | 1.128 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 136 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 : 2215297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2215297 -235.66137 -235.66137 -131.5433 48.417282 83.951866 -526.99905 -235.66137 0 2215300 -235.66348 -235.66348 -84.158096 -354.33386 -505.57937 607.43894 -235.66348 0 2215400 -235.66888 -235.66888 -1.0622128 -20.960426 -1.7468568 19.520644 -235.66888 0 2215500 -235.66915 -235.66915 2.6110536 -6.87345 1.7558939 12.950717 -235.66915 0 2215600 -235.66919 -235.66919 0.22331328 0.087449442 -0.058917836 0.64140822 -235.66919 0 2215700 -235.6692 -235.6692 0.22070736 0.38703372 0.73776772 -0.46267935 -235.6692 0 2215800 -235.6692 -235.6692 -0.36506504 -0.4303257 -0.27950804 -0.38536137 -235.6692 0 2215900 -235.6692 -235.6692 0.060140396 -0.12014984 0.086580887 0.21399014 -235.6692 0 2216000 -235.6692 -235.6692 -0.089578808 -0.22825975 -0.27394855 0.23347188 -235.6692 0 2216100 -235.6692 -235.6692 -0.20672832 -0.093039653 -0.25407723 -0.27306807 -235.6692 0 2216200 -235.6692 -235.6692 0.0055702876 -0.026588002 0.055099143 -0.011800277 -235.6692 0 2216300 -235.6692 -235.6692 -0.0311777 -0.066601832 -0.067524276 0.040593007 -235.6692 0 2216400 -235.6692 -235.6692 0.088715205 0.046129881 0.10705483 0.1129609 -235.6692 0 2216500 -235.6692 -235.6692 0.012880152 -0.044499769 0.040312997 0.042827226 -235.6692 0 2216600 -235.6692 -235.6692 0.011790268 -0.020066203 0.073409072 -0.017972064 -235.6692 0 2216700 -235.6692 -235.6692 0.016641617 0.018603846 -0.0046082484 0.035929252 -235.6692 0 2216800 -235.6692 -235.6692 0.0014871004 -0.0019369924 -0.0010601144 0.0074584079 -235.6692 0 2216900 -235.6692 -235.6692 0.00033504 0.00032226285 0.00074931286 -6.64557e-05 -235.6692 0 2217000 -235.6692 -235.6692 -2.0508144e-08 -2.5237546e-06 7.0631656e-06 -4.6009354e-06 -235.6692 0 2217100 -235.6692 -235.6692 2.4222817e-07 3.1416573e-07 2.4834406e-07 1.6417472e-07 -235.6692 0 2217196 -235.6692 -235.6692 -2.2061267e-09 -3.1014274e-09 -1.7919937e-09 -1.724959e-09 -235.6692 0 Loop time of 39.6632 on 1 procs for 1899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.661372001 -235.669196028 -235.669196028 Force two-norm initial, final = 1.19868 1.07437e-11 Force max component initial, final = 1.14849 6.75523e-12 Final line search alpha, max atom move = 1 6.75523e-12 Iterations, force evaluations = 1899 3798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.099 | 34.099 | 34.099 | 0.0 | 85.97 Neigh | 2.5576 | 2.5576 | 2.5576 | 0.0 | 6.45 Comm | 0.93341 | 0.93341 | 0.93341 | 0.0 | 2.35 Output | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.00 Modify | 0.0060437 | 0.0060437 | 0.0060437 | 0.0 | 0.02 Other | | 2.066 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 376 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2217196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2217196 -235.78674 -235.78674 -119.62783 10.585392 107.12552 -476.59439 -235.78674 0 2217200 -235.79069 -235.79069 197.69136 434.44496 115.01156 43.617562 -235.79069 0 2217300 -235.7933 -235.7933 -2.6550788 -5.1463294 1.0102302 -3.8291371 -235.7933 0 2217400 -235.79332 -235.79332 0.94496466 1.7898344 0.37852775 0.6665318 -235.79332 0 2217500 -235.79332 -235.79332 -0.25476923 0.14759118 -1.0296006 0.11770168 -235.79332 0 2217600 -235.79332 -235.79332 0.0043662962 0.048334808 -0.033433245 -0.0018026752 -235.79332 0 2217700 -235.79332 -235.79332 0.035890358 0.013117378 0.096016535 -0.0014628383 -235.79332 0 2217800 -235.79332 -235.79332 -0.16866034 -0.11355086 -0.26792498 -0.1245052 -235.79332 0 2217900 -235.79332 -235.79332 0.0063543678 0.31689805 -0.25389398 -0.043940966 -235.79332 0 2218000 -235.79332 -235.79332 -0.0024503242 -0.011287665 -0.0049890035 0.0089256963 -235.79332 0 2218100 -235.79332 -235.79332 0.00030415176 0.0010149205 0.00036412206 -0.00046658727 -235.79332 0 2218200 -235.79332 -235.79332 2.0110997e-07 1.3823019e-07 -1.0594502e-06 1.5245499e-06 -235.79332 0 2218300 -235.79332 -235.79332 3.5610311e-08 1.1968463e-07 7.4238806e-08 -8.70925e-08 -235.79332 0 2218400 -235.79332 -235.79332 3.3328617e-09 4.218431e-09 -4.9126597e-09 1.0692814e-08 -235.79332 0 2218445 -235.79332 -235.79332 -4.4159148e-10 1.6646648e-08 1.6479097e-08 -3.4450519e-08 -235.79332 0 Loop time of 24.9558 on 1 procs for 1249 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.786743479 -235.793317542 -235.793317542 Force two-norm initial, final = 1.09291 9.12403e-11 Force max component initial, final = 1.03825 7.50657e-11 Final line search alpha, max atom move = 1 7.50657e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.551 | 22.551 | 22.551 | 0.0 | 90.37 Neigh | 0.5659 | 0.5659 | 0.5659 | 0.0 | 2.27 Comm | 0.55042 | 0.55042 | 0.55042 | 0.0 | 2.21 Output | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.00 Modify | 0.0040007 | 0.0040007 | 0.0040007 | 0.0 | 0.02 Other | | 1.283 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2218445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218445 -235.89359 -235.89359 -100.72538 -37.303123 131.7024 -396.57541 -235.89359 0 2218500 -235.89806 -235.89806 -9.7759345 -7.4683871 -18.408789 -3.4506274 -235.89806 0 2218600 -235.89829 -235.89829 -0.87264378 -3.7442742 -1.1976097 2.3239525 -235.89829 0 2218700 -235.89829 -235.89829 -0.22032981 -0.27162834 0.16863251 -0.55799361 -235.89829 0 2218800 -235.89829 -235.89829 -0.01668402 -0.020510634 -0.00093667497 -0.028604751 -235.89829 0 2218900 -235.89829 -235.89829 0.0084551165 0.017943677 -0.040502953 0.047924625 -235.89829 0 2219000 -235.89829 -235.89829 -0.0088534866 -0.02618101 -0.001733374 0.0013539245 -235.89829 0 2219100 -235.89829 -235.89829 -0.0077615174 -0.008710313 0.0026667029 -0.017240942 -235.89829 0 2219195 -235.89829 -235.89829 -6.0100897e-05 -0.0018454642 0.0020089981 -0.00034383662 -235.89829 0 Loop time of 15.2507 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.893588206 -235.898292789 -235.898292789 Force two-norm initial, final = 0.937469 7.57094e-06 Force max component initial, final = 0.863642 4.37314e-06 Final line search alpha, max atom move = 1 4.37314e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.333 | 13.333 | 13.333 | 0.0 | 87.42 Neigh | 0.67915 | 0.67915 | 0.67915 | 0.0 | 4.45 Comm | 0.42113 | 0.42113 | 0.42113 | 0.0 | 2.76 Output | 0.01662 | 0.01662 | 0.01662 | 0.0 | 0.11 Modify | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 0.01 Other | | 0.7988 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2219195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219195 -235.97429 -235.97429 -75.346989 -87.936874 156.09956 -294.20365 -235.97429 0 2219200 -235.97598 -235.97598 -81.779656 -161.46218 15.390036 -99.266823 -235.97598 0 2219300 -235.97695 -235.97695 -2.7614953 12.309971 -9.6605649 -10.933892 -235.97695 0 2219400 -235.97698 -235.97698 -1.4953923 -2.1383693 -0.33765286 -2.0101547 -235.97698 0 2219500 -235.97698 -235.97698 -0.18239617 -0.45386707 -0.11826672 0.024945264 -235.97698 0 2219600 -235.97698 -235.97698 -0.047619077 -0.45451692 0.012114961 0.29954472 -235.97698 0 2219700 -235.97698 -235.97698 0.018450102 0.023406161 0.02741241 0.0045317362 -235.97698 0 2219800 -235.97698 -235.97698 0.0021513774 -0.013089291 0.019424799 0.00011862443 -235.97698 0 2219900 -235.97698 -235.97698 3.4762559e-05 -8.708214e-05 0.00015723424 3.4135577e-05 -235.97698 0 2220000 -235.97698 -235.97698 8.0307688e-05 8.196408e-05 5.9480927e-05 9.9478055e-05 -235.97698 0 2220095 -235.97698 -235.97698 -5.080467e-09 -3.469568e-08 1.7067668e-08 2.3866107e-09 -235.97698 0 Loop time of 18.1623 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.97428678 -235.976977965 -235.976977965 Force two-norm initial, final = 0.766519 2.55801e-10 Force max component initial, final = 0.640531 7.55312e-11 Final line search alpha, max atom move = 1 7.55312e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 87.90 Neigh | 0.76672 | 0.76672 | 0.76672 | 0.0 | 4.22 Comm | 0.37706 | 0.37706 | 0.37706 | 0.0 | 2.08 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0024228 | 0.0024228 | 0.0024228 | 0.0 | 0.01 Other | | 1.051 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 114 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 : 2220095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220095 -236.02413 -236.02413 -46.366322 -136.20565 176.38595 -179.27926 -236.02413 0 2220100 -236.02479 -236.02479 -80.329835 -200.04276 -36.111403 -4.8353442 -236.02479 0 2220200 -236.02523 -236.02523 0.58867065 0.94009663 1.810327 -0.98441173 -236.02523 0 2220300 -236.02524 -236.02524 -1.5219562 -2.2866736 -0.042518441 -2.2366766 -236.02524 0 2220400 -236.02524 -236.02524 -0.096912072 -0.24244965 -0.10538885 0.057102285 -236.02524 0 2220500 -236.02524 -236.02524 -0.097054883 -0.18809355 -0.031312751 -0.071758347 -236.02524 0 2220600 -236.02524 -236.02524 -0.00088726939 0.016773881 -0.01120167 -0.0082340194 -236.02524 0 2220700 -236.02524 -236.02524 -0.0031369414 0.017015247 -0.0096025054 -0.016823566 -236.02524 0 2220800 -236.02524 -236.02524 0.012353602 0.016477151 0.0071752673 0.013408386 -236.02524 0 2220868 -236.02524 -236.02524 -0.0010712162 -0.0011537088 -0.0010337692 -0.0010261707 -236.02524 0 Loop time of 15.5467 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.024130685 -236.025237255 -236.025237255 Force two-norm initial, final = 0.630381 5.23195e-06 Force max component initial, final = 0.390247 2.51159e-06 Final line search alpha, max atom move = 1 2.51159e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.089 | 14.089 | 14.089 | 0.0 | 90.63 Neigh | 0.48567 | 0.48567 | 0.48567 | 0.0 | 3.12 Comm | 0.28195 | 0.28195 | 0.28195 | 0.0 | 1.81 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.02 Other | | 0.6868 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2220868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220868 -236.04283 -236.04283 -16.843192 -175.32477 189.80046 -65.00526 -236.04283 0 2220900 -236.0431 -236.0431 1.1935938 -0.71790513 3.6428012 0.65588531 -236.0431 0 2221000 -236.04312 -236.04312 -0.28426284 -0.21767587 -0.098772127 -0.53634051 -236.04312 0 2221100 -236.04312 -236.04312 -0.25623367 -0.68511727 -0.29489357 0.21130984 -236.04312 0 2221200 -236.04312 -236.04312 0.015278137 0.045296239 -0.063803875 0.064342048 -236.04312 0 2221300 -236.04312 -236.04312 0.0080188469 0.018599125 -0.0033094929 0.008766909 -236.04312 0 2221400 -236.04312 -236.04312 -0.00024778681 0.0033105653 -0.00089459536 -0.0031593303 -236.04312 0 2221500 -236.04312 -236.04312 -0.00024039055 0.0001572107 0.00076196703 -0.0016403494 -236.04312 0 2221534 -236.04312 -236.04312 -9.7372224e-05 -0.001291448 -0.00088224607 0.0018815774 -236.04312 0 Loop time of 13.1666 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.042827214 -236.043118584 -236.043118584 Force two-norm initial, final = 0.581266 1.18117e-05 Force max component initial, final = 0.413102 4.09542e-06 Final line search alpha, max atom move = 1 4.09542e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.788 | 11.788 | 11.788 | 0.0 | 89.53 Neigh | 0.31634 | 0.31634 | 0.31634 | 0.0 | 2.40 Comm | 0.37089 | 0.37089 | 0.37089 | 0.0 | 2.82 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 0.01 Other | | 0.6889 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2221534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221534 -236.0345 -236.0345 8.2377175 -200.9325 193.34508 32.300576 -236.0345 0 2221600 -236.0347 -236.0347 0.084045449 0.11157328 0.0565035 0.084059572 -236.0347 0 2221700 -236.0347 -236.0347 -0.040404702 -0.61945797 0.39993125 0.098312607 -236.0347 0 2221800 -236.0347 -236.0347 -0.064169928 -0.071087075 0.11107683 -0.23249954 -236.0347 0 2221900 -236.0347 -236.0347 -0.0076911531 -0.043919093 -0.048645066 0.069490701 -236.0347 0 2222000 -236.0347 -236.0347 -0.032380242 -0.013559912 -0.053166369 -0.030414446 -236.0347 0 2222100 -236.0347 -236.0347 -0.00027480477 -0.0070582999 0.0013844415 0.0048494441 -236.0347 0 2222200 -236.0347 -236.0347 0.0015440685 0.0059625092 0.00080530381 -0.0021356074 -236.0347 0 2222283 -236.0347 -236.0347 -1.8029081e-05 0.0012051132 -0.0010357345 -0.00022346592 -236.0347 0 Loop time of 14.552 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.034496836 -236.034704475 -236.034704475 Force two-norm initial, final = 0.611354 3.53193e-06 Force max component initial, final = 0.437314 2.62388e-06 Final line search alpha, max atom move = 1 2.62388e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 91.19 Neigh | 0.17744 | 0.17744 | 0.17744 | 0.0 | 1.22 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 1.43 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.018335 | 0.018335 | 0.018335 | 0.0 | 0.13 Other | | 0.8774 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 20 Dangerous builds = 10 All done Total wall time: 12:22:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (6.04478 3.48996 165.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.05971 6.97991 8.54861 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 1 1 24 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) = 4.433 | 4.433 | 4.433 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.72325 -234.72325 1275.9402 -748.48764 -748.48764 5324.7959 -234.72325 0 100 -235.3857 -235.3857 -61.384274 -131.80952 -55.914707 3.5714054 -235.3857 0 200 -235.39383 -235.39383 -54.982859 -41.418134 -78.890804 -44.639639 -235.39383 0 300 -235.39444 -235.39444 -1.8620543 2.2373136 -6.6260667 -1.1974098 -235.39444 0 400 -235.79712 -235.79712 -70.95214 -277.5094 203.10639 -138.45341 -235.79712 0 500 -235.95841 -235.95841 -19.526727 -73.637598 -42.334384 57.391801 -235.95841 0 600 -235.99756 -235.99756 -30.130966 27.438453 -86.20575 -31.625601 -235.99756 0 700 -236.02709 -236.02709 -120.43133 14.970571 -490.2493 113.98476 -236.02709 0 800 -236.03589 -236.03589 16.153792 26.561208 25.309467 -3.4092972 -236.03589 0 900 -236.04169 -236.04169 8.8214719 20.224293 -9.0041016 15.244224 -236.04169 0 1000 -236.04322 -236.04322 8.5330123 24.875926 2.5157677 -1.7926573 -236.04322 0 1100 -236.0514 -236.0514 -15.598673 -28.421635 -14.00881 -4.3655751 -236.0514 0 1200 -236.05202 -236.05202 -10.991902 -10.671455 -7.3230299 -14.981222 -236.05202 0 1300 -236.05251 -236.05251 1.2731254 1.5720805 0.63043466 1.6168612 -236.05251 0 1400 -236.05284 -236.05284 1.7156235 3.3069712 3.0067218 -1.1668224 -236.05284 0 1500 -236.05333 -236.05333 1.8649867 -0.64321539 1.4130806 4.8250947 -236.05333 0 1600 -236.05359 -236.05359 -0.3581792 -1.6657939 0.95728204 -0.36602577 -236.05359 0 1700 -236.05374 -236.05374 -0.035059251 -0.51820661 -0.40986035 0.8228892 -236.05374 0 1800 -236.05374 -236.05374 -0.0068387468 -0.20071985 -0.33073796 0.51094157 -236.05374 0 1900 -236.05374 -236.05374 1.3675552 1.5277753 0.87896998 1.6959204 -236.05374 0 2000 -236.05374 -236.05374 -0.094462491 0.3281733 -0.04958111 -0.56197966 -236.05374 0 2100 -236.05374 -236.05374 0.037715865 -0.39685276 -0.017265475 0.52726583 -236.05374 0 2200 -236.05374 -236.05374 0.27980751 0.17233263 0.36799306 0.29909683 -236.05374 0 2300 -236.05374 -236.05374 -0.6088657 -0.044604809 -0.12549214 -1.6565001 -236.05374 0 2400 -236.05374 -236.05374 -0.14503944 0.019681497 -0.041919739 -0.41288006 -236.05374 0 2500 -236.05374 -236.05374 0.032704164 0.17743552 0.0022618532 -0.081584887 -236.05374 0 2600 -236.05374 -236.05374 -0.028031829 0.10592148 -0.083819154 -0.10619781 -236.05374 0 2700 -236.05374 -236.05374 0.1124891 0.083188126 0.10676283 0.14751634 -236.05374 0 2800 -236.05374 -236.05374 0.092902232 0.1144984 0.033009991 0.1311983 -236.05374 0 2900 -236.05374 -236.05374 -0.10853796 -0.043062415 0.090968641 -0.37352011 -236.05374 0 3000 -236.05374 -236.05374 0.03486075 0.023593326 0.079719734 0.0012691899 -236.05374 0 3100 -236.05374 -236.05374 -0.0083442362 -0.03452515 0.03738569 -0.027893248 -236.05374 0 3200 -236.05374 -236.05374 0.010139755 -0.016628764 -0.013658364 0.060706392 -236.05374 0 3300 -236.05374 -236.05374 0.00022352544 0.00095433033 -0.00071913071 0.00043537671 -236.05374 0 3400 -236.05374 -236.05374 0.00021375383 0.00031416897 4.4546423e-05 0.00028254611 -236.05374 0 3500 -236.05374 -236.05374 2.7469029e-06 4.1263438e-05 -2.5218732e-05 -7.803997e-06 -236.05374 0 3600 -236.05374 -236.05374 1.2768148e-05 1.1308926e-05 1.4635823e-05 1.2359696e-05 -236.05374 0 3700 -236.05374 -236.05374 5.5875011e-08 4.4774742e-08 7.6039231e-08 4.6811061e-08 -236.05374 0 3800 -236.05374 -236.05374 -4.4286437e-09 -2.972139e-08 1.4077813e-09 1.5027678e-08 -236.05374 0 3839 -236.05374 -236.05374 -1.6213135e-10 -2.1321646e-09 -2.0693463e-09 3.7151169e-09 -236.05374 0 Loop time of 82.305 on 1 procs for 3839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.723254514 -236.053744446 -236.053744446 Force two-norm initial, final = 12.495 1.76181e-11 Force max component initial, final = 11.5877 8.08529e-12 Final line search alpha, max atom move = 1 8.08529e-12 Iterations, force evaluations = 3839 7677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.03 | 67.03 | 67.03 | 0.0 | 81.44 Neigh | 8.6672 | 8.6672 | 8.6672 | 0.0 | 10.53 Comm | 2.3296 | 2.3296 | 2.3296 | 0.0 | 2.83 Output | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.276 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 1264 Dangerous builds = 814 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3839 -234.70131 -234.70131 1281.144 999.52488 -2473.4069 5317.3141 -234.70131 0 3900 -235.60181 -235.60181 146.88313 44.109245 135.70779 260.83235 -235.60181 0 4000 -235.90517 -235.90517 345.98433 464.01484 180.88195 393.05621 -235.90517 0 4100 -236.01581 -236.01581 -24.11129 36.797393 -5.1283688 -104.00289 -236.01581 0 4200 -236.0377 -236.0377 -65.611196 -155.73438 73.813565 -114.91277 -236.0377 0 4300 -236.04122 -236.04122 1.3472609 5.9770286 0.025175362 -1.9604213 -236.04122 0 4400 -236.04222 -236.04222 -5.7586888 27.588149 -37.55154 -7.312675 -236.04222 0 4500 -236.04269 -236.04269 -0.65556043 2.948551 -4.6959635 -0.21926874 -236.04269 0 4600 -236.04287 -236.04287 1.1821826 6.5137383 -2.6697713 -0.29741938 -236.04287 0 4700 -236.04297 -236.04297 -0.42396608 -0.49084712 -0.68619779 -0.094853329 -236.04297 0 4800 -236.04324 -236.04324 4.7333544 -2.2959377 -8.6844042 25.180405 -236.04324 0 4900 -236.04331 -236.04331 -2.2850097 -1.7985803 -3.5627801 -1.4936688 -236.04331 0 5000 -236.04337 -236.04337 0.69482361 -4.6508067 3.0123885 3.722889 -236.04337 0 5100 -236.04339 -236.04339 0.5071206 0.72529398 0.42034648 0.37572134 -236.04339 0 5200 -236.04339 -236.04339 0.033416655 -0.092755461 -0.31235443 0.50535986 -236.04339 0 5300 -236.04339 -236.04339 -0.55714963 -0.98771945 0.47636424 -1.1600937 -236.04339 0 5400 -236.04339 -236.04339 0.26123665 0.39854513 0.22867078 0.15649402 -236.04339 0 5500 -236.04339 -236.04339 -0.65249929 -2.0363306 -0.58797724 0.66680997 -236.04339 0 5600 -236.04339 -236.04339 -0.274829 -0.13306419 -0.22868887 -0.46273394 -236.04339 0 5700 -236.04339 -236.04339 0.30847959 0.90526988 0.39322804 -0.37305915 -236.04339 0 5800 -236.04339 -236.04339 -0.034717332 -0.052477713 0.048799634 -0.10047392 -236.04339 0 5900 -236.04339 -236.04339 -0.69804266 -0.50577684 -0.95324929 -0.63510185 -236.04339 0 6000 -236.04339 -236.04339 -0.05392017 -0.15273678 0.010957278 -0.019981013 -236.04339 0 6100 -236.04339 -236.04339 -0.0019628451 -0.0061994101 0.061678671 -0.061367797 -236.04339 0 6200 -236.04339 -236.04339 -0.055186785 -0.019165995 -0.010992181 -0.13540218 -236.04339 0 6300 -236.04339 -236.04339 0.0041590344 -0.0027184735 0.0014028553 0.013792721 -236.04339 0 6400 -236.04339 -236.04339 0.00010941994 -0.015651389 -0.00063896755 0.016618616 -236.04339 0 6500 -236.04339 -236.04339 0.026277677 -0.006895915 0.035047643 0.050681302 -236.04339 0 6600 -236.0434 -236.0434 -0.05019973 -0.014967182 -0.06046899 -0.075163018 -236.0434 0 6700 -236.0434 -236.0434 -0.001445676 -0.0021613963 0.00044108691 -0.0026167187 -236.0434 0 6800 -236.0434 -236.0434 0.0013374797 -0.0018213847 -0.0001623135 0.0059961374 -236.0434 0 6900 -236.0434 -236.0434 0.00065195541 0.0015703614 0.0055139482 -0.0051284434 -236.0434 0 7000 -236.0434 -236.0434 -0.00037130711 0.00013096107 -0.0054071353 0.0041622529 -236.0434 0 7100 -236.0434 -236.0434 2.3266255e-07 8.7274564e-05 -8.8828022e-05 2.251445e-06 -236.0434 0 7200 -236.0434 -236.0434 -5.7347717e-07 -2.7300456e-07 -4.6391525e-07 -9.8351171e-07 -236.0434 0 7205 -236.0434 -236.0434 -7.4392311e-07 -1.3682013e-07 1.1464458e-07 -2.2095938e-06 -236.0434 0 Loop time of 66.1561 on 1 procs for 3366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.701307351 -236.04339502 -236.04339502 Force two-norm initial, final = 13.5513 5.93043e-09 Force max component initial, final = 11.5731 4.80865e-09 Final line search alpha, max atom move = 1 4.80865e-09 Iterations, force evaluations = 3366 6728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.943 | 55.943 | 55.943 | 0.0 | 84.56 Neigh | 5.0673 | 5.0673 | 5.0673 | 0.0 | 7.66 Comm | 1.5992 | 1.5992 | 1.5992 | 0.0 | 2.42 Output | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.545 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 722 Dangerous builds = 437 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7205 -236.04305 -236.04305 -0.066588038 -32.143702 30.927996 1.015942 -236.04305 0 7300 -236.04306 -236.04306 0.11726846 -0.11252572 0.25268697 0.21164413 -236.04306 0 7400 -236.04306 -236.04306 0.12879134 0.082172371 0.21101355 0.093188097 -236.04306 0 7500 -236.04306 -236.04306 -0.019244881 -0.00052044195 -0.094565621 0.03735142 -236.04306 0 7572 -236.04306 -236.04306 0.0013912825 0.016056203 0.01616641 -0.028048766 -236.04306 0 Loop time of 1.37107 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.043052827 -236.043057352 -236.043057352 Force two-norm initial, final = 0.0971423 9.86018e-05 Force max component initial, final = 0.0699591 6.10466e-05 Final line search alpha, max atom move = 1 6.10466e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 91.77 Neigh | 0.0053351 | 0.0053351 | 0.0053351 | 0.0 | 0.39 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 2.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.07782 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7572 -236.04206 -236.04206 1.0039113 -32.595713 31.855111 3.7523364 -236.04206 0 7600 -236.04206 -236.04206 0.063904652 0.031465886 0.087466853 0.072781218 -236.04206 0 7700 -236.04206 -236.04206 0.13947034 0.35390549 0.18905423 -0.1245487 -236.04206 0 7800 -236.04206 -236.04206 -0.034460266 0.025986367 -0.10988485 -0.01948231 -236.04206 0 7900 -236.04206 -236.04206 0.0011346115 -0.0027491868 0.0007351004 0.0054179207 -236.04206 0 8000 -236.04206 -236.04206 3.578304e-06 -9.83206e-05 0.00012649784 -1.744233e-05 -236.04206 0 8100 -236.04206 -236.04206 1.4305611e-08 -1.3196073e-07 1.8362726e-07 -8.7497006e-09 -236.04206 0 8200 -236.04206 -236.04206 -8.4709172e-09 3.7422241e-08 -1.1936168e-08 -5.0898825e-08 -236.04206 0 8243 -236.04206 -236.04206 8.7550861e-10 2.3211139e-09 6.8483383e-10 -3.794219e-10 -236.04206 0 Loop time of 2.49592 on 1 procs for 671 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 = -236.042057201 -236.042062198 -236.042062198 Force two-norm initial, final = 0.0995778 8.49291e-12 Force max component initial, final = 0.0709429 5.05209e-12 Final line search alpha, max atom move = 1 5.05209e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2967 | 2.2967 | 2.2967 | 0.0 | 92.02 Neigh | 0.002687 | 0.002687 | 0.002687 | 0.0 | 0.11 Comm | 0.05224 | 0.05224 | 0.05224 | 0.0 | 2.09 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.06 Other | | 0.1425 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8243 -236.04043 -236.04043 1.2164465 -33.598238 31.366606 5.8809723 -236.04043 0 8300 -236.04044 -236.04044 0.15092385 0.094401803 0.76063047 -0.40226072 -236.04044 0 8400 -236.04044 -236.04044 -0.035395921 0.079324705 0.01509871 -0.20061118 -236.04044 0 8500 -236.04044 -236.04044 0.0036698396 0.0021935602 0.00066106757 0.0081548909 -236.04044 0 8558 -236.04044 -236.04044 0.010414 0.014617618 0.0096154257 0.0070089559 -236.04044 0 Loop time of 1.55524 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.040434928 -236.040440601 -236.040440601 Force two-norm initial, final = 0.100932 4.25244e-05 Force max component initial, final = 0.073125 3.18165e-05 Final line search alpha, max atom move = 1 3.18165e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4565 | 1.4565 | 1.4565 | 0.0 | 93.65 Neigh | 0.0053921 | 0.0053921 | 0.0053921 | 0.0 | 0.35 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 1.62 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.04 Other | | 0.06735 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8558 -236.03822 -236.03822 2.2335658 -33.40034 31.682702 8.4183353 -236.03822 0 8600 -236.03822 -236.03822 0.13861431 -0.017886904 0.88704657 -0.45331673 -236.03822 0 8700 -236.03822 -236.03822 -0.13878634 -0.27694052 -0.19098026 0.051561773 -236.03822 0 8800 -236.03822 -236.03822 0.033481435 0.036156644 0.066669428 -0.0023817655 -236.03822 0 8894 -236.03822 -236.03822 0.000236072 0.00050059417 0.0018034498 -0.001595828 -236.03822 0 Loop time of 1.70326 on 1 procs for 336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.038217838 -236.038224438 -236.038224438 Force two-norm initial, final = 0.101981 6.87976e-06 Force max component initial, final = 0.0726944 3.92494e-06 Final line search alpha, max atom move = 1 3.92494e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5954 | 1.5954 | 1.5954 | 0.0 | 93.67 Neigh | 0.0081959 | 0.0081959 | 0.0081959 | 0.0 | 0.48 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 1.58 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.04 Other | | 0.07182 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 8894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8894 -236.03544 -236.03544 3.1952896 -32.861325 31.631626 10.815567 -236.03544 0 8900 -236.03545 -236.03545 -0.56089054 1.2395356 -1.7240596 -1.1981476 -236.03545 0 9000 -236.03545 -236.03545 0.036311873 0.13041256 0.28865151 -0.31012845 -236.03545 0 9100 -236.03545 -236.03545 -0.13240584 -0.024378516 -0.18953093 -0.18330808 -236.03545 0 9200 -236.03545 -236.03545 0.13404367 0.097432798 0.16395185 0.14074636 -236.03545 0 9300 -236.03545 -236.03545 0.0074593264 0.0078296325 0.0091476159 0.005400731 -236.03545 0 9400 -236.03545 -236.03545 0.00063822826 0.0058432399 -0.001265215 -0.0026633401 -236.03545 0 9500 -236.03545 -236.03545 -7.4307528e-05 -7.1862725e-05 -9.9003388e-05 -5.205647e-05 -236.03545 0 9600 -236.03545 -236.03545 -7.4127838e-08 6.5418601e-09 -2.402546e-08 -2.0489991e-07 -236.03545 0 9651 -236.03545 -236.03545 9.9519529e-09 -1.1953346e-08 8.1755223e-10 4.0991652e-08 -236.03545 0 Loop time of 4.9967 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.035440198 -236.035447903 -236.035447903 Force two-norm initial, final = 0.102204 5.15439e-10 Force max component initial, final = 0.0715217 1.33264e-10 Final line search alpha, max atom move = 1 1.33264e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6469 | 4.6469 | 4.6469 | 0.0 | 93.00 Neigh | 0.0026929 | 0.0026929 | 0.0026929 | 0.0 | 0.05 Comm | 0.076362 | 0.076362 | 0.076362 | 0.0 | 1.53 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.01 Modify | 0.0017724 | 0.0017724 | 0.0017724 | 0.0 | 0.04 Other | | 0.2685 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9651 -236.03213 -236.03213 2.9041434 -34.080493 31.340089 11.452834 -236.03213 0 9700 -236.03214 -236.03214 -1.0758225 -0.71556336 -1.1115172 -1.400387 -236.03214 0 9800 -236.03214 -236.03214 0.052881731 0.19576513 -0.0028402487 -0.034279685 -236.03214 0 9900 -236.03214 -236.03214 0.0366499 -0.098554955 0.038233574 0.17027108 -236.03214 0 10000 -236.03214 -236.03214 -0.066811607 -0.035122241 -0.069380818 -0.095931762 -236.03214 0 10100 -236.03214 -236.03214 -0.0034781281 -0.00086038342 -0.013978097 0.0044040959 -236.03214 0 10200 -236.03214 -236.03214 -6.1528722e-05 -8.2099062e-06 -9.4255553e-05 -8.2120706e-05 -236.03214 0 10300 -236.03214 -236.03214 -3.8760107e-05 0.00014771515 -0.00020356906 -6.0426417e-05 -236.03214 0 10393 -236.03214 -236.03214 8.3804596e-06 1.5070916e-05 3.9908668e-06 6.0795963e-06 -236.03214 0 Loop time of 11.8026 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.032132786 -236.032141691 -236.032141691 Force two-norm initial, final = 0.104044 3.68821e-08 Force max component initial, final = 0.0741757 3.28039e-08 Final line search alpha, max atom move = 1 3.28039e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 92.81 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 0.24 Comm | 0.26812 | 0.26812 | 0.26812 | 0.0 | 2.27 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.02 Other | | 0.55 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 10393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10393 -236.02833 -236.02833 3.8165338 -34.095827 31.115484 14.429944 -236.02833 0 10400 -236.02834 -236.02834 -1.131993 -0.9026085 -1.5459557 -0.94741477 -236.02834 0 10500 -236.02834 -236.02834 -0.072556031 0.097268409 -0.11416691 -0.20076959 -236.02834 0 10600 -236.02834 -236.02834 0.10268909 0.12016881 0.034888642 0.15300983 -236.02834 0 10700 -236.02834 -236.02834 -0.034703647 -0.016880286 -0.050281254 -0.036949401 -236.02834 0 10800 -236.02834 -236.02834 0.0038174244 0.0059713769 0.004829424 0.00065147234 -236.02834 0 10900 -236.02834 -236.02834 4.2640893e-06 -3.4305951e-05 4.0636716e-05 6.4615025e-06 -236.02834 0 11000 -236.02834 -236.02834 8.221391e-07 1.0849268e-06 1.8287061e-06 -4.4721567e-07 -236.02834 0 11100 -236.02834 -236.02834 7.3958675e-09 1.0972734e-08 7.8318241e-09 3.3830445e-09 -236.02834 0 11182 -236.02834 -236.02834 -8.1191302e-10 -6.4161497e-09 3.5508224e-09 4.2958821e-10 -236.02834 0 Loop time of 15.3758 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.028329558 -236.028340004 -236.028340004 Force two-norm initial, final = 0.105562 1.70053e-11 Force max component initial, final = 0.0742096 1.39657e-11 Final line search alpha, max atom move = 1 1.39657e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.984 | 13.984 | 13.984 | 0.0 | 90.95 Neigh | 0.076005 | 0.076005 | 0.076005 | 0.0 | 0.49 Comm | 0.28151 | 0.28151 | 0.28151 | 0.0 | 1.83 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0025456 | 0.0025456 | 0.0025456 | 0.0 | 0.02 Other | | 1.031 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11182 -236.02406 -236.02406 4.2846187 -34.179429 30.848851 16.184434 -236.02406 0 11200 -236.02408 -236.02408 1.5871246 4.7620141 2.8950345 -2.8956747 -236.02408 0 11300 -236.02408 -236.02408 -0.049640915 -0.054119161 -0.11234181 0.017538227 -236.02408 0 11400 -236.02408 -236.02408 0.0027361369 -0.005403774 0.0001870711 0.013425114 -236.02408 0 11434 -236.02408 -236.02408 -0.017485074 -0.011392066 -0.021847929 -0.019215226 -236.02408 0 Loop time of 4.91823 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 = -236.02406495 -236.024076867 -236.024076867 Force two-norm initial, final = 0.106593 6.98228e-05 Force max component initial, final = 0.0743922 4.75504e-05 Final line search alpha, max atom move = 1 4.75504e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.463 | 4.463 | 4.463 | 0.0 | 90.74 Neigh | 0.027199 | 0.027199 | 0.027199 | 0.0 | 0.55 Comm | 0.12314 | 0.12314 | 0.12314 | 0.0 | 2.50 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.01 Other | | 0.304 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11434 -236.01938 -236.01938 5.5229467 -34.135849 30.72677 19.977919 -236.01938 0 11500 -236.01939 -236.01939 0.23975515 0.22964183 0.38413373 0.10548991 -236.01939 0 11600 -236.01939 -236.01939 0.01859649 0.11395361 0.14852872 -0.20669286 -236.01939 0 11700 -236.01939 -236.01939 -0.011673926 0.12002878 -0.15656543 0.0015148749 -236.01939 0 11800 -236.01939 -236.01939 0.29992184 0.2658144 0.25210915 0.38184197 -236.01939 0 11816 -236.01939 -236.01939 -0.0011922515 -0.0021989601 0.0091692598 -0.010547054 -236.01939 0 Loop time of 7.48392 on 1 procs for 382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.019375061 -236.019389088 -236.019389088 Force two-norm initial, final = 0.109449 6.7477e-05 Force max component initial, final = 0.0742981 2.29559e-05 Final line search alpha, max atom move = 1 2.29559e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.75 | 6.75 | 6.75 | 0.0 | 90.19 Neigh | 0.069206 | 0.069206 | 0.069206 | 0.0 | 0.92 Comm | 0.22801 | 0.22801 | 0.22801 | 0.0 | 3.05 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.02 Other | | 0.4353 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11816 -236.0143 -236.0143 5.1131275 -34.143516 30.204997 19.277901 -236.0143 0 11900 -236.01431 -236.01431 0.056618233 -0.042234597 0.82017451 -0.60808522 -236.01431 0 12000 -236.01431 -236.01431 -0.18230169 -0.25930723 0.02790755 -0.3155054 -236.01431 0 12100 -236.01431 -236.01431 -0.030148832 -0.063800253 -0.037803074 0.011156832 -236.01431 0 12200 -236.01431 -236.01431 3.6804067e-06 -0.00037620331 -0.00011878684 0.00050603137 -236.01431 0 12300 -236.01431 -236.01431 3.7042894e-05 6.1306163e-06 1.0820659e-05 9.4177405e-05 -236.01431 0 12400 -236.01431 -236.01431 -2.6539483e-09 2.60549e-07 -1.6775059e-07 -1.0076026e-07 -236.01431 0 12500 -236.01431 -236.01431 6.1517529e-10 1.6970252e-08 -2.0378339e-08 5.2536133e-09 -236.01431 0 12515 -236.01431 -236.01431 -2.7331316e-09 -4.3016336e-09 -1.9860882e-09 -1.9116731e-09 -236.01431 0 Loop time of 13.6182 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.014295911 -236.014310873 -236.014310873 Force two-norm initial, final = 0.108239 1.55737e-11 Force max component initial, final = 0.0743157 9.36348e-12 Final line search alpha, max atom move = 1 9.36348e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 92.01 Neigh | 0.076066 | 0.076066 | 0.076066 | 0.0 | 0.56 Comm | 0.24142 | 0.24142 | 0.24142 | 0.0 | 1.77 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.00226 | 0.00226 | 0.00226 | 0.0 | 0.02 Other | | 0.7674 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12515 -236.00886 -236.00886 5.4789876 -34.027355 29.81626 20.648059 -236.00886 0 12600 -236.00888 -236.00888 0.0765077 0.26492461 -0.057663795 0.022262288 -236.00888 0 12700 -236.00888 -236.00888 0.0364397 0.057583107 0.14852247 -0.096786477 -236.00888 0 12800 -236.00888 -236.00888 0.022007104 0.005264572 0.07497902 -0.01422228 -236.00888 0 12900 -236.00888 -236.00888 8.0144627e-05 -0.0026508125 5.3412595e-05 0.0028378338 -236.00888 0 13000 -236.00888 -236.00888 3.2986033e-06 3.6567641e-06 1.5118545e-06 4.7271912e-06 -236.00888 0 13100 -236.00888 -236.00888 -1.3366526e-09 -1.1620309e-08 -3.1832628e-08 3.9442979e-08 -236.00888 0 13168 -236.00888 -236.00888 -3.4764636e-10 -2.4832958e-09 -1.4536831e-09 2.8940398e-09 -236.00888 0 Loop time of 12.6687 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.008860816 -236.008877146 -236.008877146 Force two-norm initial, final = 0.108822 1.51905e-11 Force max component initial, final = 0.0740638 6.29908e-12 Final line search alpha, max atom move = 1 6.29908e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.641 | 11.641 | 11.641 | 0.0 | 91.89 Neigh | 0.081584 | 0.081584 | 0.081584 | 0.0 | 0.64 Comm | 0.24134 | 0.24134 | 0.24134 | 0.0 | 1.91 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.02 Other | | 0.7025 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13168 -236.00311 -236.00311 5.8091251 -33.851369 29.402197 21.876547 -236.00311 0 13200 -236.00312 -236.00312 -1.242537 -1.6617548 0.22211047 -2.2879668 -236.00312 0 13300 -236.00312 -236.00312 0.2376624 0.15948987 0.36126372 0.19223362 -236.00312 0 13400 -236.00312 -236.00312 0.040999141 0.042038877 0.055778403 0.025180143 -236.00312 0 13500 -236.00312 -236.00312 0.02810103 0.050255379 0.02551452 0.0085331907 -236.00312 0 13600 -236.00312 -236.00312 -5.8347654e-05 -0.00066328996 0.00068886861 -0.0002006216 -236.00312 0 13700 -236.00312 -236.00312 3.0599418e-10 2.0935505e-07 3.5522181e-08 -2.4395925e-07 -236.00312 0 13779 -236.00312 -236.00312 6.0974392e-09 7.1622467e-09 8.4793558e-09 2.6507151e-09 -236.00312 0 Loop time of 11.8658 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.003105429 -236.003123123 -236.003123123 Force two-norm initial, final = 0.109234 3.60597e-11 Force max component initial, final = 0.0736817 1.84557e-11 Final line search alpha, max atom move = 1 1.84557e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 90.49 Neigh | 0.081352 | 0.081352 | 0.081352 | 0.0 | 0.69 Comm | 0.30707 | 0.30707 | 0.30707 | 0.0 | 2.59 Output | 0.016506 | 0.016506 | 0.016506 | 0.0 | 0.14 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.02 Other | | 0.7212 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 13779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13779 -235.99706 -235.99706 6.1048388 -33.614789 28.954676 22.97463 -235.99706 0 13800 -235.99708 -235.99708 1.7669049 3.4222826 4.4286371 -2.5502049 -235.99708 0 13900 -235.99708 -235.99708 -0.28063143 -0.44682442 0.53057412 -0.92564401 -235.99708 0 14000 -235.99708 -235.99708 -0.038781347 -0.091338679 -0.16439675 0.13939138 -235.99708 0 14100 -235.99708 -235.99708 -0.048333791 0.076321972 -0.013831607 -0.20749174 -235.99708 0 14200 -235.99708 -235.99708 -0.00084553784 -0.0031144033 -0.0021573485 0.0027351383 -235.99708 0 14300 -235.99708 -235.99708 -9.6249736e-05 -0.00022205572 6.4538445e-05 -0.00013123193 -235.99708 0 14400 -235.99708 -235.99708 -2.6749232e-05 -4.0756143e-05 4.4476837e-05 -8.396839e-05 -235.99708 0 14442 -235.99708 -235.99708 -9.6187872e-06 8.3071775e-05 -8.4717524e-06 -0.00010345638 -235.99708 0 Loop time of 12.9534 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.997064767 -235.997083726 -235.997083726 Force two-norm initial, final = 0.109454 3.03239e-07 Force max component initial, final = 0.0731677 2.25186e-07 Final line search alpha, max atom move = 1 2.25186e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 91.69 Neigh | 0.084201 | 0.084201 | 0.084201 | 0.0 | 0.65 Comm | 0.33675 | 0.33675 | 0.33675 | 0.0 | 2.60 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.02 Other | | 0.6527 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14442 -235.99077 -235.99077 6.3664141 -33.319492 28.475148 23.943587 -235.99077 0 14500 -235.99079 -235.99079 -1.5555037 -1.3567861 -1.0471576 -2.2625674 -235.99079 0 14600 -235.99079 -235.99079 -0.037046112 0.064826159 -0.0020582688 -0.17390623 -235.99079 0 14700 -235.99079 -235.99079 0.26245683 0.19598863 0.28171067 0.30967119 -235.99079 0 14800 -235.99079 -235.99079 -0.0044377369 0.045898883 -0.020764893 -0.038447201 -235.99079 0 14900 -235.99079 -235.99079 -0.0072812454 0.0031816542 0.0019020746 -0.026927465 -235.99079 0 15000 -235.99079 -235.99079 -0.0022144235 -0.0018879802 -0.005685529 0.00093023855 -235.99079 0 15100 -235.99079 -235.99079 -6.0486262e-06 -3.2400809e-05 -5.6610116e-06 1.9915942e-05 -235.99079 0 15187 -235.99079 -235.99079 4.8951403e-05 5.3025521e-05 5.4036151e-05 3.9792536e-05 -235.99079 0 Loop time of 14.518 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.990773348 -235.99079345 -235.99079345 Force two-norm initial, final = 0.109473 1.86701e-07 Force max component initial, final = 0.072526 1.17616e-07 Final line search alpha, max atom move = 1 1.17616e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.454 | 13.454 | 13.454 | 0.0 | 92.67 Neigh | 0.095205 | 0.095205 | 0.095205 | 0.0 | 0.66 Comm | 0.25782 | 0.25782 | 0.25782 | 0.0 | 1.78 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 0.02 Other | | 0.7079 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 15187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15187 -235.98427 -235.98427 6.5943425 -32.967726 27.965185 24.785568 -235.98427 0 15200 -235.98428 -235.98428 1.2035179 0.22893717 2.0423279 1.3392887 -235.98428 0 15300 -235.98429 -235.98429 -0.87673317 -1.7344289 -0.17697576 -0.71879485 -235.98429 0 15400 -235.98429 -235.98429 0.38914825 0.55383153 0.079545087 0.53406812 -235.98429 0 15500 -235.98429 -235.98429 -0.0015710426 0.017008856 -0.067891946 0.046169962 -235.98429 0 15600 -235.98429 -235.98429 0.00058258719 0.023079179 -0.017530864 -0.0038005532 -235.98429 0 15700 -235.98429 -235.98429 5.0484442e-05 -6.8991167e-06 -0.00017709643 0.00033544887 -235.98429 0 15800 -235.98429 -235.98429 -3.0804134e-07 -1.843532e-06 6.4762807e-07 2.7177985e-07 -235.98429 0 15900 -235.98429 -235.98429 -3.2124423e-08 1.7987546e-08 -1.0386588e-07 -1.0494934e-08 -235.98429 0 15985 -235.98429 -235.98429 -8.5863589e-09 -1.8423996e-08 -6.6179339e-09 -7.1714715e-10 -235.98429 0 Loop time of 15.4984 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.98426514 -235.984286246 -235.984286246 Force two-norm initial, final = 0.109288 4.5137e-11 Force max component initial, final = 0.0717614 4.01067e-11 Final line search alpha, max atom move = 1 4.01067e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.201 | 14.201 | 14.201 | 0.0 | 91.63 Neigh | 0.13583 | 0.13583 | 0.13583 | 0.0 | 0.88 Comm | 0.41663 | 0.41663 | 0.41663 | 0.0 | 2.69 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.018744 | 0.018744 | 0.018744 | 0.0 | 0.12 Other | | 0.7262 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15985 -235.97757 -235.97757 6.7889683 -32.561506 27.426097 25.502313 -235.97757 0 16000 -235.97759 -235.97759 -4.3193398 1.0636166 -6.8292775 -7.1923586 -235.97759 0 16100 -235.97759 -235.97759 -0.60112037 -0.99270006 -0.25911973 -0.55154131 -235.97759 0 16200 -235.9776 -235.9776 -0.077521112 0.0027649657 -0.093456364 -0.14187194 -235.9776 0 16300 -235.9776 -235.9776 0.011596712 0.023972299 0.011426176 -0.00060833999 -235.9776 0 16400 -235.9776 -235.9776 -0.00023786204 0.0040776514 0.0011326904 -0.005923928 -235.9776 0 16500 -235.9776 -235.9776 -1.8237763e-06 -6.6752545e-06 -1.0903623e-05 1.2107549e-05 -235.9776 0 16600 -235.9776 -235.9776 6.0789387e-08 -7.2409193e-07 -9.1223785e-08 9.9768387e-07 -235.9776 0 16700 -235.9776 -235.9776 1.3450633e-09 5.1387107e-09 -8.0540575e-09 6.9505367e-09 -235.9776 0 16800 -235.9776 -235.9776 8.0604393e-09 4.2835865e-09 8.549829e-09 1.1347902e-08 -235.9776 0 16833 -235.9776 -235.9776 -1.0408572e-09 5.112617e-10 -3.0320379e-09 -6.0179548e-10 -235.9776 0 Loop time of 16.4429 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.977573454 -235.977595415 -235.977595415 Force two-norm initial, final = 0.108891 7.03928e-12 Force max component initial, final = 0.0708782 6.59981e-12 Final line search alpha, max atom move = 1 6.59981e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.982 | 14.982 | 14.982 | 0.0 | 91.12 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 0.76 Comm | 0.34794 | 0.34794 | 0.34794 | 0.0 | 2.12 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0025432 | 0.0025432 | 0.0025432 | 0.0 | 0.02 Other | | 0.9851 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16833 -235.97073 -235.97073 6.9510646 -32.102914 26.859561 26.096547 -235.97073 0 16900 -235.97075 -235.97075 -0.98304409 -1.1524017 -2.5645696 0.76783896 -235.97075 0 17000 -235.97075 -235.97075 -0.19703489 0.079181991 -0.60210294 -0.068183723 -235.97075 0 17100 -235.97075 -235.97075 0.092570931 0.20272362 0.035720278 0.039268897 -235.97075 0 17200 -235.97075 -235.97075 -0.00178374 0.0095078973 0.0047162726 -0.01957539 -235.97075 0 17300 -235.97075 -235.97075 -2.1692306e-05 -4.9821473e-05 -7.6360005e-06 -7.619444e-06 -235.97075 0 17400 -235.97075 -235.97075 -9.9112053e-07 -5.6411067e-07 -7.9106157e-07 -1.6181894e-06 -235.97075 0 17500 -235.97075 -235.97075 -8.4976023e-09 -1.0133047e-08 -1.0415635e-08 -4.9441245e-09 -235.97075 0 17600 -235.97075 -235.97075 -1.6207439e-08 -3.6503107e-08 -8.6142582e-09 -3.5049508e-09 -235.97075 0 17676 -235.97075 -235.97075 -1.2910861e-09 -7.534413e-10 -1.0209536e-09 -2.0988633e-09 -235.97075 0 Loop time of 16.3708 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.970730856 -235.97075351 -235.97075351 Force two-norm initial, final = 0.108283 6.65764e-12 Force max component initial, final = 0.0698811 4.56871e-12 Final line search alpha, max atom move = 1 4.56871e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.911 | 14.911 | 14.911 | 0.0 | 91.08 Neigh | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.70 Comm | 0.44881 | 0.44881 | 0.44881 | 0.0 | 2.74 Output | 0.016671 | 0.016671 | 0.016671 | 0.0 | 0.10 Modify | 0.018737 | 0.018737 | 0.018737 | 0.0 | 0.11 Other | | 0.8617 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17676 -235.96377 -235.96377 7.0812839 -31.594192 26.267018 26.571026 -235.96377 0 17700 -235.96379 -235.96379 1.4930338 0.29476722 2.411459 1.7728753 -235.96379 0 17800 -235.96379 -235.96379 -0.07399667 -0.12646678 0.078935355 -0.17445858 -235.96379 0 17900 -235.96379 -235.96379 -0.014262459 0.030002618 -0.11288155 0.040091551 -235.96379 0 18000 -235.96379 -235.96379 0.10890818 0.091174803 0.1766114 0.058938348 -235.96379 0 18100 -235.96379 -235.96379 -0.0060851389 -0.0064750453 -0.0063953796 -0.0053849916 -235.96379 0 18200 -235.96379 -235.96379 9.1377654e-07 -1.2435668e-05 -3.2003528e-05 4.7180526e-05 -235.96379 0 18300 -235.96379 -235.96379 -4.7212253e-07 -7.4351181e-07 -1.9004476e-07 -4.8281103e-07 -235.96379 0 18400 -235.96379 -235.96379 -8.8995533e-08 2.6622356e-08 3.4951189e-07 -6.4312085e-07 -235.96379 0 18420 -235.96379 -235.96379 -8.4756024e-09 -2.0052201e-08 1.4917127e-10 -5.5237778e-09 -235.96379 0 Loop time of 14.5409 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.96376908 -235.963792259 -235.963792259 Force two-norm initial, final = 0.107462 1.78569e-10 Force max component initial, final = 0.0687749 4.61092e-11 Final line search alpha, max atom move = 1 4.61092e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.179 | 13.179 | 13.179 | 0.0 | 90.64 Neigh | 0.18579 | 0.18579 | 0.18579 | 0.0 | 1.28 Comm | 0.30764 | 0.30764 | 0.30764 | 0.0 | 2.12 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.02 Other | | 0.8655 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 18420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18420 -235.95672 -235.95672 7.1804019 -31.037541 25.649948 26.928799 -235.95672 0 18500 -235.95674 -235.95674 -1.6963813 -2.934268 -0.47507213 -1.6798038 -235.95674 0 18600 -235.95674 -235.95674 -0.2938859 -0.52376423 -0.1922993 -0.16559417 -235.95674 0 18700 -235.95674 -235.95674 -0.080580735 -0.082924002 -0.14007791 -0.018740294 -235.95674 0 18800 -235.95674 -235.95674 -0.0040078554 0.020730802 -0.029432636 -0.0033217323 -235.95674 0 18900 -235.95674 -235.95674 -0.0046389375 1.0400064e-05 -0.0059521077 -0.0079751048 -235.95674 0 19000 -235.95674 -235.95674 0.00056925799 0.00029155811 0.001499971 -8.3755091e-05 -235.95674 0 19100 -235.95674 -235.95674 -0.00028761012 -0.00045085082 -0.00016155989 -0.00025041966 -235.95674 0 19200 -235.95674 -235.95674 -3.1361615e-09 -3.5749755e-08 1.0592856e-08 1.5748414e-08 -235.95674 0 19300 -235.95674 -235.95674 9.1495786e-09 9.599679e-09 6.1661367e-09 1.168292e-08 -235.95674 0 19333 -235.95674 -235.95674 1.0457295e-09 -4.3254199e-09 5.3705791e-09 2.0920292e-09 -235.95674 0 Loop time of 17.7117 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.956718962 -235.956742495 -235.956742495 Force two-norm initial, final = 0.10643 1.60372e-11 Force max component initial, final = 0.0675643 1.16907e-11 Final line search alpha, max atom move = 1 1.16907e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.295 | 16.295 | 16.295 | 0.0 | 92.00 Neigh | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.78 Comm | 0.36494 | 0.36494 | 0.36494 | 0.0 | 2.06 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.019046 | 0.019046 | 0.019046 | 0.0 | 0.11 Other | | 0.8938 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19333 -235.94961 -235.94961 7.2492591 -30.435163 25.009804 27.173136 -235.94961 0 19400 -235.94963 -235.94963 0.35171053 -1.6163985 0.69537713 1.976153 -235.94963 0 19500 -235.94963 -235.94963 -0.49977373 -0.58703168 -0.56161733 -0.35067218 -235.94963 0 19600 -235.94963 -235.94963 -0.074825326 -0.045641064 0.10687139 -0.2857063 -235.94963 0 19700 -235.94963 -235.94963 0.012751142 0.066660577 -0.069514617 0.041107467 -235.94963 0 19800 -235.94963 -235.94963 -0.00089266869 -0.0011474809 -0.00094512233 -0.00058540286 -235.94963 0 19850 -235.94963 -235.94963 -6.1657495e-05 0.00028409708 9.8106389e-05 -0.00056717595 -235.94963 0 Loop time of 10.0697 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.94961038 -235.949634099 -235.949634099 Force two-norm initial, final = 0.105188 1.41046e-06 Force max component initial, final = 0.0662541 1.23466e-06 Final line search alpha, max atom move = 1 1.23466e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1064 | 9.1064 | 9.1064 | 0.0 | 90.43 Neigh | 0.12057 | 0.12057 | 0.12057 | 0.0 | 1.20 Comm | 0.19378 | 0.19378 | 0.19378 | 0.0 | 1.92 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.034026 | 0.034026 | 0.034026 | 0.0 | 0.34 Other | | 0.6147 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19850 -235.94247 -235.94247 7.2886888 -29.788968 24.348108 27.306927 -235.94247 0 19900 -235.94249 -235.94249 -0.47272682 -0.7007808 0.14791604 -0.8653157 -235.94249 0 20000 -235.9425 -235.9425 0.22828997 0.0051301759 0.34100897 0.33873078 -235.9425 0 20100 -235.9425 -235.9425 -0.073259729 -0.31234805 0.27637851 -0.18380966 -235.9425 0 20200 -235.9425 -235.9425 0.12786283 0.30446283 -0.015968942 0.095094611 -235.9425 0 20300 -235.9425 -235.9425 -0.00020255914 -0.0024818327 0.0036057301 -0.0017315748 -235.9425 0 20400 -235.9425 -235.9425 -1.704848e-06 -4.7102096e-06 -2.4451633e-05 2.4047299e-05 -235.9425 0 20500 -235.9425 -235.9425 -5.2369169e-08 9.815473e-07 -3.710577e-07 -7.675971e-07 -235.9425 0 20600 -235.9425 -235.9425 -1.8786293e-09 7.2532619e-10 -1.9766283e-10 -6.1635512e-09 -235.9425 0 20700 -235.9425 -235.9425 -8.212995e-09 -6.6535696e-09 -5.8790578e-09 -1.2106357e-08 -235.9425 0 20716 -235.9425 -235.9425 5.0894861e-10 2.175645e-09 -2.0647283e-09 1.4159291e-09 -235.9425 0 Loop time of 16.7733 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.942472212 -235.942495947 -235.942495947 Force two-norm initial, final = 0.10374 1.09875e-11 Force max component initial, final = 0.0648485 4.73655e-12 Final line search alpha, max atom move = 1 4.73655e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.392 | 15.392 | 15.392 | 0.0 | 91.76 Neigh | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.76 Comm | 0.36413 | 0.36413 | 0.36413 | 0.0 | 2.17 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0025377 | 0.0025377 | 0.0025377 | 0.0 | 0.02 Other | | 0.887 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20716 -235.93533 -235.93533 7.2998173 -29.101979 23.665949 27.335481 -235.93533 0 20800 -235.93536 -235.93536 -1.0817252 -0.61598047 -1.2906291 -1.338566 -235.93536 0 20900 -235.93536 -235.93536 -0.022153799 0.09606255 0.096453343 -0.25897729 -235.93536 0 21000 -235.93536 -235.93536 -0.15806229 -0.037504134 -0.27957504 -0.1571077 -235.93536 0 21100 -235.93536 -235.93536 0.0057477985 0.0250162 0.055199383 -0.062972187 -235.93536 0 21200 -235.93536 -235.93536 7.3562395e-05 0.00043881563 -0.00011524735 -0.00010288109 -235.93536 0 21300 -235.93536 -235.93536 2.6523445e-08 -2.8830494e-07 4.1321831e-07 -4.5343039e-08 -235.93536 0 21400 -235.93536 -235.93536 -5.9928155e-09 -1.957116e-08 2.0811473e-09 -4.8843366e-10 -235.93536 0 21460 -235.93536 -235.93536 -1.2591119e-09 -1.8020194e-09 -1.3335502e-09 -6.4176623e-10 -235.93536 0 Loop time of 14.6663 on 1 procs for 744 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.935332292 -235.935355882 -235.935355882 Force two-norm initial, final = 0.102093 6.24928e-12 Force max component initial, final = 0.0633541 3.9232e-12 Final line search alpha, max atom move = 1 3.9232e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 91.24 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.80 Comm | 0.37193 | 0.37193 | 0.37193 | 0.0 | 2.54 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0023448 | 0.0023448 | 0.0023448 | 0.0 | 0.02 Other | | 0.7939 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21460 -235.92822 -235.92822 7.2834389 -28.375485 22.964966 27.260835 -235.92822 0 21500 -235.92824 -235.92824 0.32284978 0.2591112 0.31118816 0.39825 -235.92824 0 21600 -235.92824 -235.92824 -0.5042054 -0.13772682 -0.56539418 -0.80949521 -235.92824 0 21700 -235.92824 -235.92824 0.13228419 -0.048411777 -0.13869367 0.58395802 -235.92824 0 21800 -235.92824 -235.92824 0.094978281 0.095753197 0.18926019 -7.8541643e-05 -235.92824 0 21900 -235.92824 -235.92824 -0.013014083 -0.049556284 -0.038020446 0.048534482 -235.92824 0 22000 -235.92824 -235.92824 -0.0015458881 -0.071378971 0.017375014 0.049366293 -235.92824 0 22100 -235.92824 -235.92824 0.0068158165 -0.009235504 0.010088558 0.019594395 -235.92824 0 22200 -235.92824 -235.92824 0.001427643 0.0061535763 -0.0054769774 0.0036063302 -235.92824 0 22300 -235.92824 -235.92824 4.5122388e-06 7.3495687e-05 -1.3582129e-05 -4.6376842e-05 -235.92824 0 22400 -235.92824 -235.92824 -2.3594638e-07 -5.7442938e-07 -3.9869607e-09 -1.2942278e-07 -235.92824 0 22500 -235.92824 -235.92824 7.0856029e-11 1.7393919e-10 4.1218673e-10 -3.7355784e-10 -235.92824 0 22513 -235.92824 -235.92824 1.9171559e-10 -1.953649e-10 9.0126993e-11 6.8038466e-10 -235.92824 0 Loop time of 20.4754 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.928217386 -235.928240674 -235.928240674 Force two-norm initial, final = 0.100248 2.61457e-12 Force max component initial, final = 0.0617736 1.48118e-12 Final line search alpha, max atom move = 1 1.48118e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.558 | 18.558 | 18.558 | 0.0 | 90.63 Neigh | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.51 Comm | 0.47051 | 0.47051 | 0.47051 | 0.0 | 2.30 Output | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.00 Modify | 0.0031643 | 0.0031643 | 0.0031643 | 0.0 | 0.02 Other | | 1.34 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22513 -235.92115 -235.92115 7.2406246 -27.611874 22.246357 27.087391 -235.92115 0 22600 -235.92118 -235.92118 0.30317664 0.091939461 0.46089839 0.35669208 -235.92118 0 22700 -235.92118 -235.92118 -0.098846904 0.016334527 -0.44588784 0.1330126 -235.92118 0 22800 -235.92118 -235.92118 -0.052058682 -0.23964472 0.0057054129 0.077763259 -235.92118 0 22900 -235.92118 -235.92118 0.039283997 0.0052361264 -0.026267637 0.1388835 -235.92118 0 23000 -235.92118 -235.92118 7.1172769e-06 -0.00017068783 0.00025325725 -6.1217588e-05 -235.92118 0 23046 -235.92118 -235.92118 1.3797174e-05 3.2743948e-06 7.7790562e-05 -3.9673435e-05 -235.92118 0 Loop time of 10.3815 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.921153168 -235.921176007 -235.921176007 Force two-norm initial, final = 0.0982132 2.08411e-07 Force max component initial, final = 0.0601123 1.69351e-07 Final line search alpha, max atom move = 1 1.69351e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4918 | 9.4918 | 9.4918 | 0.0 | 91.43 Neigh | 0.09095 | 0.09095 | 0.09095 | 0.0 | 0.88 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 1.37 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.01 Other | | 0.6545 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23046 -235.91417 -235.91417 6.7552235 -27.756342 21.485315 26.536698 -235.91417 0 23100 -235.91419 -235.91419 -0.13707854 -0.032808648 -0.31742095 -0.06100601 -235.91419 0 23200 -235.91419 -235.91419 -0.071229298 0.011279754 -0.19770479 -0.027262862 -235.91419 0 23300 -235.91419 -235.91419 -0.053779998 0.086103074 -0.16833719 -0.079105872 -235.91419 0 23400 -235.91419 -235.91419 0.0016338872 0.000410194 -0.0029108947 0.0074023622 -235.91419 0 23500 -235.91419 -235.91419 0.003004718 0.0036357942 0.004027976 0.0013503837 -235.91419 0 23600 -235.91419 -235.91419 -0.0007974222 0.0010652876 -0.00081701954 -0.0026405346 -235.91419 0 23619 -235.91419 -235.91419 -6.9928547e-05 -0.00059728629 -0.00015059899 0.00053809965 -235.91419 0 Loop time of 11.1709 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.914166805 -235.914188925 -235.914188925 Force two-norm initial, final = 0.0968552 1.78424e-06 Force max component initial, final = 0.0604279 1.30042e-06 Final line search alpha, max atom move = 1 1.30042e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 92.31 Neigh | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.90 Comm | 0.19853 | 0.19853 | 0.19853 | 0.0 | 1.78 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.02 Other | | 0.5581 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 23619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23619 -235.90728 -235.90728 7.4808808 -24.958936 20.773865 26.627713 -235.90728 0 23700 -235.9073 -235.9073 0.079906483 -0.4105111 0.60514606 0.045084483 -235.9073 0 23800 -235.9073 -235.9073 0.071632258 0.093421456 -0.064480923 0.18595624 -235.9073 0 23900 -235.9073 -235.9073 -0.010540146 -0.021144806 -0.011805168 0.0013295372 -235.9073 0 24000 -235.9073 -235.9073 -2.0033369e-05 -0.00072988819 0.00065488507 1.4903014e-05 -235.9073 0 24100 -235.9073 -235.9073 -1.4118494e-06 -1.4138647e-06 -1.1677063e-06 -1.6539771e-06 -235.9073 0 24121 -235.9073 -235.9073 3.0274892e-07 -1.3399259e-08 -3.6545224e-09 9.2530054e-07 -235.9073 0 Loop time of 9.93515 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.907281633 -235.90730324 -235.90730324 Force two-norm initial, final = 0.0925153 2.02775e-09 Force max component initial, final = 0.0579717 2.01447e-09 Final line search alpha, max atom move = 1 2.01447e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0005 | 9.0005 | 9.0005 | 0.0 | 90.59 Neigh | 0.10592 | 0.10592 | 0.10592 | 0.0 | 1.07 Comm | 0.28377 | 0.28377 | 0.28377 | 0.0 | 2.86 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.02 Other | | 0.5431 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 24121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24121 -235.90052 -235.90052 6.9475267 -25.157148 19.996256 26.003473 -235.90052 0 24200 -235.90054 -235.90054 -0.5775429 -1.3364156 -0.44882346 0.052610333 -235.90054 0 24300 -235.90054 -235.90054 0.13870075 -0.061740678 0.33583719 0.14200574 -235.90054 0 24400 -235.90054 -235.90054 -0.12750846 -0.0049146501 -0.16689516 -0.21071558 -235.90054 0 24500 -235.90054 -235.90054 0.070066333 0.043558901 0.073221361 0.093418739 -235.90054 0 24600 -235.90054 -235.90054 -0.00014452103 -0.0004081449 0.00072797131 -0.0007533895 -235.90054 0 24700 -235.90054 -235.90054 -5.9318877e-05 4.1232432e-05 -0.00012203548 -9.7153583e-05 -235.90054 0 24800 -235.90054 -235.90054 -3.5813996e-05 1.9871034e-06 -7.0777406e-05 -3.8651684e-05 -235.90054 0 24900 -235.90054 -235.90054 -6.5843388e-09 -1.9079339e-09 -6.9613231e-09 -1.088376e-08 -235.90054 0 25000 -235.90054 -235.90054 6.3879859e-09 7.7767008e-09 4.5766807e-09 6.8105761e-09 -235.90054 0 25024 -235.90054 -235.90054 -5.5428484e-10 -4.6485332e-09 -4.2880919e-09 7.2737706e-09 -235.90054 0 Loop time of 17.7738 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 = -235.90052056 -235.900541274 -235.900541274 Force two-norm initial, final = 0.0910635 2.11713e-11 Force max component initial, final = 0.0566137 1.5836e-11 Final line search alpha, max atom move = 1 1.5836e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.201 | 16.201 | 16.201 | 0.0 | 91.15 Neigh | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.90 Comm | 0.46407 | 0.46407 | 0.46407 | 0.0 | 2.61 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.019393 | 0.019393 | 0.019393 | 0.0 | 0.11 Other | | 0.9284 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25024 -235.8939 -235.8939 6.8094607 -24.26504 19.219092 25.47433 -235.8939 0 25100 -235.89392 -235.89392 -0.034040873 0.054667035 0.41495016 -0.57173982 -235.89392 0 25200 -235.89392 -235.89392 0.15398384 0.21716798 0.19819212 0.046591425 -235.89392 0 25300 -235.89392 -235.89392 -0.060113559 -0.056035739 -0.069961174 -0.054343764 -235.89392 0 25400 -235.89392 -235.89392 -0.0017677288 -0.00061084235 -0.00027075275 -0.0044215913 -235.89392 0 25500 -235.89392 -235.89392 -0.0004297871 -0.00011756213 9.9797401e-05 -0.0012715966 -235.89392 0 25600 -235.89392 -235.89392 -1.2133732e-05 -8.063922e-06 -1.3359042e-05 -1.4978231e-05 -235.89392 0 25607 -235.89392 -235.89392 2.4712882e-06 1.4052168e-06 6.7033055e-07 5.3383172e-06 -235.89392 0 Loop time of 11.4206 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.893901714 -235.893921504 -235.893921504 Force two-norm initial, final = 0.0883308 1.4306e-08 Force max component initial, final = 0.0554626 1.16224e-08 Final line search alpha, max atom move = 1 1.16224e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 91.23 Neigh | 0.081458 | 0.081458 | 0.081458 | 0.0 | 0.71 Comm | 0.34652 | 0.34652 | 0.34652 | 0.0 | 3.03 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.02 Other | | 0.5709 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25607 -235.88745 -235.88745 6.4436563 -23.723035 18.223239 24.830765 -235.88745 0 25700 -235.88746 -235.88746 -0.13970869 0.66333608 0.077465821 -1.159928 -235.88746 0 25800 -235.88746 -235.88746 0.075631829 0.13195693 0.28450769 -0.18956914 -235.88746 0 25900 -235.88746 -235.88746 0.004490181 -0.030409688 0.10167079 -0.057790555 -235.88746 0 26000 -235.88746 -235.88746 0.0035646659 -0.004443392 -0.0069108778 0.022048267 -235.88746 0 26100 -235.88746 -235.88746 0.0020291689 0.0019539133 0.0018575454 0.002276048 -235.88746 0 26200 -235.88746 -235.88746 0.00011402039 8.5839008e-05 0.00012419134 0.00013203082 -235.88746 0 26300 -235.88746 -235.88746 6.9532744e-06 1.0183288e-05 1.0111975e-05 5.6456087e-07 -235.88746 0 26400 -235.88746 -235.88746 -3.1954752e-09 -4.7115599e-09 1.0126819e-10 -4.9761338e-09 -235.88746 0 26500 -235.88746 -235.88746 4.9406828e-10 1.7542811e-09 -6.1700248e-10 3.4492623e-10 -235.88746 0 26523 -235.88746 -235.88746 1.1917485e-09 1.3902868e-09 3.9270215e-09 -1.7420628e-09 -235.88746 0 Loop time of 17.8835 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.887445621 -235.887464373 -235.887464373 Force two-norm initial, final = 0.0856724 1.02564e-11 Force max component initial, final = 0.0540623 8.54996e-12 Final line search alpha, max atom move = 1 8.54996e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.23 | 16.23 | 16.23 | 0.0 | 90.76 Neigh | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.93 Comm | 0.44759 | 0.44759 | 0.44759 | 0.0 | 2.50 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0030432 | 0.0030432 | 0.0030432 | 0.0 | 0.02 Other | | 1.036 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26523 -235.88117 -235.88117 6.669592 -21.847064 17.638544 24.217295 -235.88117 0 26600 -235.88119 -235.88119 -0.34132855 -1.0500024 -1.079796 1.1058127 -235.88119 0 26700 -235.88119 -235.88119 0.059466441 0.11771299 -0.10878286 0.16946919 -235.88119 0 26799 -235.88119 -235.88119 0.01695207 0.0068724722 0.016625589 0.02735815 -235.88119 0 Loop time of 5.43587 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.88117422 -235.881191926 -235.881191926 Force two-norm initial, final = 0.081756 7.43573e-05 Force max component initial, final = 0.0527275 5.95653e-05 Final line search alpha, max atom move = 1 5.95653e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8679 | 4.8679 | 4.8679 | 0.0 | 89.55 Neigh | 0.1356 | 0.1356 | 0.1356 | 0.0 | 2.49 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 2.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.02 Other | | 0.3095 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26799 -235.8751 -235.8751 5.6623369 -22.321546 16.793101 22.515456 -235.8751 0 26800 -235.87511 -235.87511 -5.7144607 -6.8329572 -1.6456374 -8.6647876 -235.87511 0 26900 -235.87512 -235.87512 -0.31370733 -0.24228818 0.0011951009 -0.7000289 -235.87512 0 27000 -235.87512 -235.87512 0.091401336 -0.01565324 0.10879127 0.18106598 -235.87512 0 27100 -235.87512 -235.87512 -0.020412963 -0.020237112 -0.0052641269 -0.035737651 -235.87512 0 27200 -235.87512 -235.87512 -0.006222178 -0.014836841 0.00082204609 -0.0046517391 -235.87512 0 27300 -235.87512 -235.87512 0.00045642115 0.00065032553 0.00024473111 0.0004742068 -235.87512 0 27358 -235.87512 -235.87512 -0.00011833372 -0.00012951524 -0.00014737479 -7.8111139e-05 -235.87512 0 Loop time of 10.8741 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 = -235.875103409 -235.8751196 -235.8751196 Force two-norm initial, final = 0.079098 4.67085e-07 Force max component initial, final = 0.0490229 3.20877e-07 Final line search alpha, max atom move = 1 3.20877e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8845 | 9.8845 | 9.8845 | 0.0 | 90.90 Neigh | 0.063663 | 0.063663 | 0.063663 | 0.0 | 0.59 Comm | 0.24167 | 0.24167 | 0.24167 | 0.0 | 2.22 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.17 Other | | 0.6659 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 27358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27358 -235.86925 -235.86925 5.4156448 -21.705401 15.956917 21.995418 -235.86925 0 27400 -235.86927 -235.86927 1.3337867 2.8609927 1.6242116 -0.48384413 -235.86927 0 27500 -235.86927 -235.86927 0.21824397 0.21358528 0.66576002 -0.2246134 -235.86927 0 27600 -235.86927 -235.86927 -0.018812206 -0.15079572 0.0023010962 0.092058001 -235.86927 0 27700 -235.86927 -235.86927 -0.0038973937 0.018197092 0.0026159174 -0.032505191 -235.86927 0 27800 -235.86927 -235.86927 -6.2174656e-05 -9.0018377e-05 -8.1506854e-05 -1.4998735e-05 -235.86927 0 27900 -235.86927 -235.86927 -4.9845103e-07 6.755863e-07 8.342951e-07 -3.0052345e-06 -235.86927 0 28000 -235.86927 -235.86927 1.1753263e-08 2.8943523e-09 2.6936873e-08 5.4285632e-09 -235.86927 0 28068 -235.86927 -235.86927 3.7742823e-10 9.6647491e-10 -1.9485112e-09 2.114321e-09 -235.86927 0 Loop time of 13.8708 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.869254987 -235.869270099 -235.869270099 Force two-norm initial, final = 0.0766686 6.80922e-12 Force max component initial, final = 0.0478913 4.60353e-12 Final line search alpha, max atom move = 1 4.60353e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.814 | 12.814 | 12.814 | 0.0 | 92.38 Neigh | 0.090854 | 0.090854 | 0.090854 | 0.0 | 0.66 Comm | 0.26331 | 0.26331 | 0.26331 | 0.0 | 1.90 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0022364 | 0.0022364 | 0.0022364 | 0.0 | 0.02 Other | | 0.6997 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28068 -235.86364 -235.86364 5.7933515 -19.38338 14.959591 21.803844 -235.86364 0 28100 -235.86366 -235.86366 0.034568251 -0.018908269 0.068909334 0.05370369 -235.86366 0 28200 -235.86366 -235.86366 -0.098166936 0.020720346 -0.11301888 -0.20220228 -235.86366 0 28300 -235.86366 -235.86366 -0.033950999 -0.078783172 0.058093885 -0.081163708 -235.86366 0 28400 -235.86366 -235.86366 -0.032627226 -0.076951878 -0.04690247 0.02597267 -235.86366 0 28500 -235.86366 -235.86366 -0.00067385659 0.00014682644 -0.0026917484 0.00052335222 -235.86366 0 28600 -235.86366 -235.86366 -1.9033612e-06 3.8535931e-07 -8.9938339e-07 -5.1960596e-06 -235.86366 0 28700 -235.86366 -235.86366 -1.5650198e-07 -2.5912691e-07 -4.9389156e-08 -1.6098988e-07 -235.86366 0 28800 -235.86366 -235.86366 1.6666103e-10 2.0017469e-09 2.9466595e-09 -4.4484233e-09 -235.86366 0 28808 -235.86366 -235.86366 1.0196151e-10 1.5422508e-09 -2.6501924e-09 1.4138262e-09 -235.86366 0 Loop time of 14.4065 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.863642208 -235.863656398 -235.863656398 Force two-norm initial, final = 0.072317 1.02679e-11 Force max component initial, final = 0.0474749 5.7704e-12 Final line search alpha, max atom move = 1 5.7704e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.256 | 13.256 | 13.256 | 0.0 | 92.02 Neigh | 0.086861 | 0.086861 | 0.086861 | 0.0 | 0.60 Comm | 0.29734 | 0.29734 | 0.29734 | 0.0 | 2.06 Output | 0.016689 | 0.016689 | 0.016689 | 0.0 | 0.12 Modify | 0.0023386 | 0.0023386 | 0.0023386 | 0.0 | 0.02 Other | | 0.7469 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28808 -235.85828 -235.85828 5.5408763 -18.460791 14.329146 20.754274 -235.85828 0 28900 -235.85829 -235.85829 0.15376016 1.0940421 0.48372902 -1.1164906 -235.85829 0 29000 -235.85829 -235.85829 -0.035611739 -0.029171722 -0.092783487 0.015119994 -235.85829 0 29100 -235.85829 -235.85829 0.15134824 0.13693926 0.20299842 0.11410704 -235.85829 0 29200 -235.85829 -235.85829 -0.010463698 -0.0098641933 -0.010766986 -0.010759916 -235.85829 0 29300 -235.85829 -235.85829 2.2906534e-05 2.7695388e-05 2.8289531e-05 1.2734682e-05 -235.85829 0 29400 -235.85829 -235.85829 5.0788692e-08 1.1649446e-07 -6.0703321e-08 9.6574934e-08 -235.85829 0 29431 -235.85829 -235.85829 -1.1183649e-08 -5.7979008e-09 -7.7495577e-09 -2.0003488e-08 -235.85829 0 Loop time of 12.1872 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.858278538 -235.858291462 -235.858291462 Force two-norm initial, final = 0.068947 7.4882e-11 Force max component initial, final = 0.0451902 4.3555e-11 Final line search alpha, max atom move = 1 4.3555e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.176 | 11.176 | 11.176 | 0.0 | 91.70 Neigh | 0.051662 | 0.051662 | 0.051662 | 0.0 | 0.42 Comm | 0.32111 | 0.32111 | 0.32111 | 0.0 | 2.63 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.01824 | 0.01824 | 0.01824 | 0.0 | 0.15 Other | | 0.6201 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29431 -235.85318 -235.85318 5.2766499 -17.41245 13.486941 19.755459 -235.85318 0 29500 -235.85319 -235.85319 -0.015085472 -0.13260784 -0.072404347 0.15975577 -235.85319 0 29600 -235.85319 -235.85319 -0.083030026 -0.082854557 -0.082149792 -0.084085728 -235.85319 0 29700 -235.85319 -235.85319 -0.010077866 0.0074088513 -0.013393486 -0.024248962 -235.85319 0 29716 -235.85319 -235.85319 0.0027457347 0.002922072 0.0080929375 -0.0027778055 -235.85319 0 Loop time of 5.6443 on 1 procs for 285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.85317596 -235.853187652 -235.853187652 Force two-norm initial, final = 0.0652776 3.37129e-05 Force max component initial, final = 0.043016 1.76217e-05 Final line search alpha, max atom move = 1 1.76217e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1672 | 5.1672 | 5.1672 | 0.0 | 91.55 Neigh | 0.069252 | 0.069252 | 0.069252 | 0.0 | 1.23 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 1.89 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.02 Other | | 0.3003 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 29716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29716 -235.84835 -235.84835 5.0013559 -16.345172 12.646803 18.702437 -235.84835 0 29800 -235.84836 -235.84836 -0.19819931 0.17906334 0.13815726 -0.91181852 -235.84836 0 29900 -235.84836 -235.84836 0.18630087 0.46721728 0.39181094 -0.3001256 -235.84836 0 30000 -235.84836 -235.84836 0.15982331 0.11408617 0.12998811 0.23539565 -235.84836 0 30100 -235.84836 -235.84836 -0.061529996 -0.028528426 -0.1032822 -0.05277936 -235.84836 0 30156 -235.84836 -235.84836 -0.00081953503 -0.0010698857 -0.0014214633 3.2743893e-05 -235.84836 0 Loop time of 8.67826 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.848347342 -235.848357876 -235.848357876 Force two-norm initial, final = 0.0615053 1.75871e-05 Force max component initial, final = 0.0407236 3.34291e-06 Final line search alpha, max atom move = 1 3.34291e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9582 | 7.9582 | 7.9582 | 0.0 | 91.70 Neigh | 0.11676 | 0.11676 | 0.11676 | 0.0 | 1.35 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 1.99 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.02 Other | | 0.4292 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30156 -235.8438 -235.8438 4.7067972 -15.269653 11.783253 17.606792 -235.8438 0 30200 -235.84381 -235.84381 -0.17886588 -0.14537564 -0.28521795 -0.10600406 -235.84381 0 30300 -235.84381 -235.84381 -0.011544487 -0.018541019 -0.03487852 0.018786078 -235.84381 0 30400 -235.84381 -235.84381 0.017384838 0.031099317 -0.0017457611 0.022800959 -235.84381 0 30500 -235.84381 -235.84381 -0.0027553924 0.00063671495 -0.0066139351 -0.0022889569 -235.84381 0 30600 -235.84381 -235.84381 9.5129295e-07 -1.2624399e-06 3.3058524e-06 8.1046629e-07 -235.84381 0 30700 -235.84381 -235.84381 -7.5533149e-10 2.7775178e-08 -3.2197918e-08 2.1567454e-09 -235.84381 0 30750 -235.84381 -235.84381 1.1223381e-08 1.1015401e-08 1.182443e-08 1.0830312e-08 -235.84381 0 Loop time of 11.6382 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.843804775 -235.843814077 -235.843814077 Force two-norm initial, final = 0.0576363 4.30666e-11 Force max component initial, final = 0.0383384 2.57474e-11 Final line search alpha, max atom move = 1 2.57474e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 91.76 Neigh | 0.076155 | 0.076155 | 0.076155 | 0.0 | 0.65 Comm | 0.23309 | 0.23309 | 0.23309 | 0.0 | 2.00 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 0.02 Other | | 0.6473 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30750 -235.83956 -235.83956 4.4047435 -14.175565 10.925706 16.464089 -235.83956 0 30800 -235.83957 -235.83957 -0.28345523 -0.64000345 1.6376784 -1.8480406 -235.83957 0 30900 -235.83957 -235.83957 -0.011709581 -0.01989395 -0.031988942 0.016754147 -235.83957 0 31000 -235.83957 -235.83957 0.002114812 0.063540183 -0.0046372959 -0.052558451 -235.83957 0 31100 -235.83957 -235.83957 0.0019595019 0.00076985384 0.0037913037 0.001317348 -235.83957 0 31200 -235.83957 -235.83957 -8.9295034e-09 1.2894543e-07 1.7421657e-07 -3.2995051e-07 -235.83957 0 31300 -235.83957 -235.83957 9.5220507e-09 1.103085e-08 6.5085148e-09 1.1026787e-08 -235.83957 0 31308 -235.83957 -235.83957 -2.5843459e-09 -3.0732047e-09 -3.9754234e-09 -7.0440948e-10 -235.83957 0 Loop time of 10.8939 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 = -235.839559146 -235.839567264 -235.839567264 Force two-norm initial, final = 0.0536786 1.57116e-11 Force max component initial, final = 0.0358506 8.65647e-12 Final line search alpha, max atom move = 1 8.65647e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.865 | 9.865 | 9.865 | 0.0 | 90.56 Neigh | 0.11125 | 0.11125 | 0.11125 | 0.0 | 1.02 Comm | 0.22142 | 0.22142 | 0.22142 | 0.0 | 2.03 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.02 Other | | 0.6941 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31308 -235.83562 -235.83562 4.0909664 -13.070328 10.062385 15.280842 -235.83562 0 31400 -235.83563 -235.83563 0.26371292 0.31668888 -0.097810999 0.57226089 -235.83563 0 31500 -235.83563 -235.83563 -0.048739038 0.03869295 -0.069946006 -0.11496406 -235.83563 0 31600 -235.83563 -235.83563 -0.0011919927 0.00060055989 0.0055898 -0.009766338 -235.83563 0 31700 -235.83563 -235.83563 -0.0030110698 -0.0021705809 -0.001947558 -0.0049150706 -235.83563 0 31800 -235.83563 -235.83563 -7.0575498e-09 1.3274658e-07 7.1160181e-08 -2.2507941e-07 -235.83563 0 31900 -235.83563 -235.83563 5.3313148e-09 3.5285037e-09 5.4277359e-09 7.0377048e-09 -235.83563 0 31924 -235.83563 -235.83563 -1.6775526e-09 -2.201183e-09 2.5250271e-09 -5.356502e-09 -235.83563 0 Loop time of 12.0525 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.83562053 -235.835627533 -235.835627533 Force two-norm initial, final = 0.0496399 1.48516e-11 Force max component initial, final = 0.0332744 1.16639e-11 Final line search alpha, max atom move = 1 1.16639e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 89.92 Neigh | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.92 Comm | 0.32821 | 0.32821 | 0.32821 | 0.0 | 2.72 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.15 Other | | 0.757 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31924 -235.832 -235.832 3.7672154 -11.954001 9.1951619 14.060486 -235.832 0 32000 -235.832 -235.832 -0.16747662 -0.064415153 -0.16758267 -0.27043204 -235.832 0 32100 -235.832 -235.832 -0.070594308 -0.065524784 -0.053680837 -0.092577305 -235.832 0 32200 -235.832 -235.832 0.097348314 0.16623798 0.13401266 -0.0082056956 -235.832 0 32300 -235.832 -235.832 -0.076098463 -0.17206897 -0.03425376 -0.021972662 -235.832 0 32400 -235.832 -235.832 -0.0091407313 -0.046393678 -0.0051807735 0.024152257 -235.832 0 32500 -235.832 -235.832 -6.2769569e-06 -7.6230941e-06 -9.706421e-06 -1.5013555e-06 -235.832 0 32600 -235.832 -235.832 -1.0143591e-05 -1.1675036e-05 -2.170463e-05 2.9488941e-06 -235.832 0 32700 -235.832 -235.832 -2.5848412e-08 1.0342632e-07 -1.9649345e-07 1.5521898e-08 -235.832 0 32743 -235.832 -235.832 9.2241781e-10 -4.7673942e-10 9.5914694e-10 2.2848459e-09 -235.832 0 Loop time of 15.9763 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 = -235.831998138 -235.832004082 -235.832004082 Force two-norm initial, final = 0.045527 6.17262e-12 Force max component initial, final = 0.0306174 4.97533e-12 Final line search alpha, max atom move = 1 4.97533e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.706 | 14.706 | 14.706 | 0.0 | 92.05 Neigh | 0.080114 | 0.080114 | 0.080114 | 0.0 | 0.50 Comm | 0.36066 | 0.36066 | 0.36066 | 0.0 | 2.26 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0027015 | 0.0027015 | 0.0027015 | 0.0 | 0.02 Other | | 0.8266 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32743 -235.8287 -235.8287 3.4344271 -10.827747 8.3245159 12.806512 -235.8287 0 32800 -235.82871 -235.82871 0.0093279645 -0.026110432 -0.032331151 0.086425476 -235.82871 0 32900 -235.82871 -235.82871 0.025384216 0.040206533 -0.002916183 0.038862299 -235.82871 0 33000 -235.82871 -235.82871 0.00027862441 0.00066384421 -0.00042716194 0.00059919095 -235.82871 0 33083 -235.82871 -235.82871 -0.00041156778 -0.00033145332 -0.00066029305 -0.00024295696 -235.82871 0 Loop time of 6.63264 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.828700283 -235.828705235 -235.828705235 Force two-norm initial, final = 0.041347 1.71234e-06 Force max component initial, final = 0.0278871 1.43783e-06 Final line search alpha, max atom move = 1 1.43783e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1009 | 6.1009 | 6.1009 | 0.0 | 91.98 Neigh | 0.027249 | 0.027249 | 0.027249 | 0.0 | 0.41 Comm | 0.19926 | 0.19926 | 0.19926 | 0.0 | 3.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.02 Other | | 0.304 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33083 -235.82574 -235.82574 2.4724824 -10.5713 7.4113852 10.577362 -235.82574 0 33100 -235.82574 -235.82574 -2.1900327 -3.4509711 -0.16776373 -2.9513633 -235.82574 0 33200 -235.82574 -235.82574 -0.34228531 -0.44768811 -0.37802663 -0.2011412 -235.82574 0 33300 -235.82574 -235.82574 -0.060648497 -0.084570755 -0.074936517 -0.02243822 -235.82574 0 33400 -235.82574 -235.82574 -0.014039221 -0.019959067 -0.017813181 -0.004345415 -235.82574 0 33500 -235.82574 -235.82574 -0.00012299666 -0.00026765693 2.0653863e-05 -0.00012198692 -235.82574 0 33600 -235.82574 -235.82574 2.031799e-08 3.755136e-08 3.0692349e-08 -7.2897408e-09 -235.82574 0 33684 -235.82574 -235.82574 -3.9787574e-09 -1.835485e-09 -7.7290383e-09 -2.3717489e-09 -235.82574 0 Loop time of 11.7411 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.825735852 -235.825739662 -235.825739662 Force two-norm initial, final = 0.0368611 2.32164e-11 Force max component initial, final = 0.0230331 1.68306e-11 Final line search alpha, max atom move = 1 1.68306e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 93.06 Neigh | 0.05697 | 0.05697 | 0.05697 | 0.0 | 0.49 Comm | 0.2128 | 0.2128 | 0.2128 | 0.0 | 1.81 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0020137 | 0.0020137 | 0.0020137 | 0.0 | 0.02 Other | | 0.5426 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33684 -235.82311 -235.82311 2.7360968 -8.5618373 6.5746563 10.195471 -235.82311 0 33700 -235.82312 -235.82312 -0.018283239 -0.04078334 -0.14242429 0.12835792 -235.82312 0 33800 -235.82312 -235.82312 0.23627261 0.16994444 0.34116218 0.19771121 -235.82312 0 33900 -235.82312 -235.82312 0.040778343 -0.058279432 0.022220331 0.15839413 -235.82312 0 34000 -235.82312 -235.82312 0.003840088 0.015533736 -0.0026836439 -0.0013298279 -235.82312 0 34008 -235.82312 -235.82312 -3.3956977e-05 0.00011161929 -0.0016207056 0.0014072154 -235.82312 0 Loop time of 6.3496 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.823112822 -235.82311602 -235.82311602 Force two-norm initial, final = 0.0328052 6.93999e-06 Force max component initial, final = 0.0222017 3.52925e-06 Final line search alpha, max atom move = 1 3.52925e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7702 | 5.7702 | 5.7702 | 0.0 | 90.88 Neigh | 0.038165 | 0.038165 | 0.038165 | 0.0 | 0.60 Comm | 0.15746 | 0.15746 | 0.15746 | 0.0 | 2.48 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.02 Other | | 0.3824 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34008 -235.82083 -235.82083 2.3815104 -7.4122989 5.6946387 8.8621915 -235.82083 0 34100 -235.82084 -235.82084 0.0016311885 -0.0075035911 -0.0013385284 0.013735685 -235.82084 0 34200 -235.82084 -235.82084 0.0018891959 -0.089827468 0.014885266 0.08060979 -235.82084 0 34300 -235.82084 -235.82084 -0.0011635356 -0.0086169725 -0.0098688188 0.014995185 -235.82084 0 34400 -235.82084 -235.82084 0.0030177286 0.0023689483 0.0031178075 0.0035664301 -235.82084 0 34500 -235.82084 -235.82084 8.6879912e-06 -2.7472368e-06 -7.658613e-06 3.6469823e-05 -235.82084 0 34600 -235.82084 -235.82084 -7.0167131e-09 -1.3620851e-10 -5.3876418e-09 -1.5526289e-08 -235.82084 0 34606 -235.82084 -235.82084 1.9640847e-09 -1.3993699e-08 4.9854406e-10 1.9387409e-08 -235.82084 0 Loop time of 11.6379 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.820834498 -235.820836954 -235.820836954 Force two-norm initial, final = 0.0284664 1.2815e-10 Force max component initial, final = 0.0192985 4.22182e-11 Final line search alpha, max atom move = 1 4.22182e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.625 | 10.625 | 10.625 | 0.0 | 91.30 Neigh | 0.038 | 0.038 | 0.038 | 0.0 | 0.33 Comm | 0.32175 | 0.32175 | 0.32175 | 0.0 | 2.76 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0018544 | 0.0018544 | 0.0018544 | 0.0 | 0.02 Other | | 0.6506 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34606 -235.81891 -235.81891 2.0215664 -6.257315 4.8160652 7.5059489 -235.81891 0 34700 -235.81891 -235.81891 -0.060474332 -0.043970092 -0.11120718 -0.026245728 -235.81891 0 34800 -235.81891 -235.81891 0.024715123 -0.043192302 0.14134542 -0.024007745 -235.81891 0 34900 -235.81891 -235.81891 -0.014800291 0.004994715 -0.034868683 -0.014526905 -235.81891 0 35000 -235.81891 -235.81891 -0.00050217469 -0.0040186503 0.0031636899 -0.00065156364 -235.81891 0 35078 -235.81891 -235.81891 -0.00011330173 -2.3076641e-05 -0.0001958227 -0.00012100585 -235.81891 0 Loop time of 9.1507 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.818905644 -235.818907452 -235.818907452 Force two-norm initial, final = 0.0240878 5.10659e-07 Force max component initial, final = 0.0163452 4.26429e-07 Final line search alpha, max atom move = 1 4.26429e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.39 | 8.39 | 8.39 | 0.0 | 91.69 Neigh | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.24 Comm | 0.25017 | 0.25017 | 0.25017 | 0.0 | 2.73 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.02 Other | | 0.4871 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35078 -235.81733 -235.81733 1.6569319 -5.0975835 3.9342447 6.1341346 -235.81733 0 35100 -235.81733 -235.81733 0.031958373 -0.060606828 0.17664347 -0.020161522 -235.81733 0 35200 -235.81733 -235.81733 0.0016954931 -0.01881034 -0.092390681 0.1162875 -235.81733 0 35300 -235.81733 -235.81733 -0.0012509038 -0.0030498745 0.0023725511 -0.003075388 -235.81733 0 35400 -235.81733 -235.81733 -0.00020127933 -1.0516208e-05 -0.00041649839 -0.00017682341 -235.81733 0 35450 -235.81733 -235.81733 -4.7521e-07 -1.9825697e-05 2.046372e-05 -2.0636536e-06 -235.81733 0 Loop time of 7.23964 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.817330437 -235.8173317 -235.8173317 Force two-norm initial, final = 0.0196784 6.35842e-08 Force max component initial, final = 0.0133579 4.45626e-08 Final line search alpha, max atom move = 1 4.45626e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7069 | 6.7069 | 6.7069 | 0.0 | 92.64 Neigh | 0.018977 | 0.018977 | 0.018977 | 0.0 | 0.26 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 1.77 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.02 Other | | 0.3842 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35450 -235.81611 -235.81611 1.2888475 -3.934131 3.0517373 4.7489361 -235.81611 0 35500 -235.81611 -235.81611 0.034193167 -0.029031684 0.050396427 0.081214757 -235.81611 0 35600 -235.81611 -235.81611 -0.097315474 -0.063225854 -0.12166746 -0.10705311 -235.81611 0 35700 -235.81611 -235.81611 -0.0042562184 -0.0034722739 -0.0082770193 -0.001019362 -235.81611 0 35760 -235.81611 -235.81611 0.027200844 0.041842932 0.019096729 0.020662872 -235.81611 0 Loop time of 6.01481 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.816112272 -235.816113095 -235.816113095 Force two-norm initial, final = 0.0152473 0.000110932 Force max component initial, final = 0.0103415 9.11201e-05 Final line search alpha, max atom move = 1 9.11201e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5061 | 5.5061 | 5.5061 | 0.0 | 91.54 Neigh | 0.002712 | 0.002712 | 0.002712 | 0.0 | 0.05 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 2.38 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.02 Other | | 0.3617 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35760 -235.81525 -235.81525 0.94503849 -2.7260813 2.1873183 3.3738785 -235.81525 0 35800 -235.81525 -235.81525 -0.049472018 -0.025171009 -0.073385735 -0.04985931 -235.81525 0 35900 -235.81525 -235.81525 -0.00048152833 0.0080733492 -1.6829558e-05 -0.0095011047 -235.81525 0 35959 -235.81525 -235.81525 -2.8408248e-05 -7.2327671e-05 0.00017409088 -0.00018698795 -235.81525 0 Loop time of 3.87721 on 1 procs for 199 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815253759 -235.815254254 -235.815254254 Force two-norm initial, final = 0.0108044 2.7479e-06 Force max component initial, final = 0.00734715 8.83276e-07 Final line search alpha, max atom move = 1 8.83276e-07 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5483 | 3.5483 | 3.5483 | 0.0 | 91.52 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 0.49 Comm | 0.04894 | 0.04894 | 0.04894 | 0.0 | 1.26 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.02 Other | | 0.2603 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35959 -235.81476 -235.81476 0.54483654 -1.5999887 1.284424 1.9500743 -235.81476 0 36000 -235.81476 -235.81476 -0.041632821 0.41337583 -0.043279354 -0.49499494 -235.81476 0 36100 -235.81476 -235.81476 -0.0066869557 0.0055834509 -0.0048830856 -0.020761232 -235.81476 0 36200 -235.81476 -235.81476 2.584426e-05 0.00043262731 4.9336912e-06 -0.00036002822 -235.81476 0 36241 -235.81476 -235.81476 -6.0325616e-07 5.0688216e-05 5.8267879e-05 -0.00011076586 -235.81476 0 Loop time of 5.47423 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814756742 -235.814757018 -235.814757018 Force two-norm initial, final = 0.00638215 4.29935e-07 Force max component initial, final = 0.0042466 2.4121e-07 Final line search alpha, max atom move = 1 2.4121e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0786 | 5.0786 | 5.0786 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 1.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.017129 | 0.017129 | 0.017129 | 0.0 | 0.31 Other | | 0.2741 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36241 -235.81462 -235.81462 0.17078721 -0.43098596 0.40018344 0.54316414 -235.81462 0 36300 -235.81462 -235.81462 0.013149287 0.026457434 0.011474969 0.0015154574 -235.81462 0 36400 -235.81462 -235.81462 0.0043378281 0.051278114 0.0068636344 -0.045128264 -235.81462 0 36416 -235.81462 -235.81462 0.0076517887 -0.013798649 0.055288821 -0.018534806 -235.81462 0 Loop time of 3.40488 on 1 procs for 175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814622283 -235.814622457 -235.814622457 Force two-norm initial, final = 0.00218656 0.000134281 Force max component initial, final = 0.00118283 0.000120401 Final line search alpha, max atom move = 1 0.000120401 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1346 | 3.1346 | 3.1346 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051017 | 0.051017 | 0.051017 | 0.0 | 1.50 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.02 Other | | 0.2186 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36416 -235.81485 -235.81485 -0.19589869 0.72401581 -0.4285803 -0.88313158 -235.81485 0 36500 -235.81485 -235.81485 0.041579377 0.045298224 -0.033281829 0.11272173 -235.81485 0 36600 -235.81485 -235.81485 -0.05313382 -0.041702911 -0.12740344 0.0097048954 -235.81485 0 36700 -235.81485 -235.81485 -0.018238471 -0.018799293 0.004902796 -0.040818916 -235.81485 0 36800 -235.81485 -235.81485 2.3343698e-05 -0.0029031108 -0.0019466503 0.0049197922 -235.81485 0 36900 -235.81485 -235.81485 -7.1423661e-07 -1.9724789e-05 -7.8415021e-06 2.5423581e-05 -235.81485 0 37000 -235.81485 -235.81485 1.7191655e-08 4.2267134e-08 1.7765183e-09 7.5313127e-09 -235.81485 0 37100 -235.81485 -235.81485 -1.4560373e-08 -2.7509631e-08 -2.233297e-08 6.1614827e-09 -235.81485 0 37127 -235.81485 -235.81485 2.7005316e-09 5.9861582e-09 9.7527006e-10 1.1401665e-09 -235.81485 0 Loop time of 13.8367 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814850691 -235.814850876 -235.814850876 Force two-norm initial, final = 0.00298536 1.38794e-11 Force max component initial, final = 0.00192317 1.30358e-11 Final line search alpha, max atom move = 1 1.30358e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30215 | 0.30215 | 0.30215 | 0.0 | 2.18 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.018657 | 0.018657 | 0.018657 | 0.0 | 0.13 Other | | 0.607 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 37127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37127 -235.81544 -235.81544 -0.5772982 1.9057088 -1.3674259 -2.2701775 -235.81544 0 37200 -235.81544 -235.81544 0.024875546 -0.041900656 0.01743037 0.099096924 -235.81544 0 37300 -235.81544 -235.81544 0.017213926 0.097807121 0.037335648 -0.083500992 -235.81544 0 37400 -235.81544 -235.81544 -0.067406636 -0.088854894 -0.099484043 -0.013880971 -235.81544 0 37500 -235.81544 -235.81544 -0.00011118345 -0.00053697365 0.00020881956 -5.3962612e-06 -235.81544 0 37600 -235.81544 -235.81544 0.00080183887 0.0015817368 -0.00031540682 0.0011391866 -235.81544 0 37700 -235.81544 -235.81544 8.0639957e-06 8.3291352e-07 1.5723318e-05 7.6357552e-06 -235.81544 0 37800 -235.81544 -235.81544 -1.9106301e-09 -1.3873319e-09 -2.466362e-08 2.0319062e-08 -235.81544 0 37834 -235.81544 -235.81544 1.8905691e-09 3.3484057e-11 -2.4263257e-09 8.064549e-09 -235.81544 0 Loop time of 13.7295 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 = -235.815441499 -235.815441812 -235.815441812 Force two-norm initial, final = 0.00732023 2.95761e-11 Force max component initial, final = 0.00494369 1.75619e-11 Final line search alpha, max atom move = 1 1.75619e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.734 | 12.734 | 12.734 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15937 | 0.15937 | 0.15937 | 0.0 | 1.16 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0022509 | 0.0022509 | 0.0022509 | 0.0 | 0.02 Other | | 0.8335 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 37834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37834 -235.81639 -235.81639 -0.94961228 3.0717433 -2.2502591 -3.670321 -235.81639 0 37900 -235.81639 -235.81639 -0.047161765 -0.10064511 -0.072622908 0.031782723 -235.81639 0 38000 -235.81639 -235.81639 -0.030875354 -0.056220002 -0.031190045 -0.0052160146 -235.81639 0 38100 -235.81639 -235.81639 -0.037793563 -0.035847605 -0.062139001 -0.015394083 -235.81639 0 38200 -235.81639 -235.81639 -0.015099604 -0.038127287 0.0056262682 -0.012797794 -235.81639 0 38300 -235.81639 -235.81639 1.2323017e-05 -7.0803891e-05 2.0055497e-05 8.7717446e-05 -235.81639 0 38400 -235.81639 -235.81639 1.2328939e-08 2.0780337e-09 2.0945998e-08 1.3962784e-08 -235.81639 0 38427 -235.81639 -235.81639 -1.7769126e-09 -1.6689794e-08 5.6411961e-09 5.7178604e-09 -235.81639 0 Loop time of 11.5099 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.816393481 -235.816394035 -235.816394035 Force two-norm initial, final = 0.0117469 5.53279e-11 Force max component initial, final = 0.00799272 3.63445e-11 Final line search alpha, max atom move = 1 3.63445e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 91.24 Neigh | 0.019054 | 0.019054 | 0.019054 | 0.0 | 0.17 Comm | 0.24343 | 0.24343 | 0.24343 | 0.0 | 2.11 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.16 Other | | 0.7268 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38427 -235.8177 -235.8177 -1.3196429 4.2349958 -3.1320669 -5.0618576 -235.8177 0 38500 -235.81771 -235.81771 0.036186935 0.079377257 0.033522469 -0.0043389224 -235.81771 0 38600 -235.81771 -235.81771 -0.0092832918 0.024951598 -0.045751382 -0.0070500919 -235.81771 0 38700 -235.81771 -235.81771 -1.6111328e-06 -6.4153364e-05 6.7506454e-05 -8.1864889e-06 -235.81771 0 38800 -235.81771 -235.81771 5.9369399e-06 4.9687157e-06 7.0069754e-06 5.8351286e-06 -235.81771 0 38892 -235.81771 -235.81771 1.9651549e-09 5.9264943e-10 5.8449969e-09 -5.4218158e-10 -235.81771 0 Loop time of 9.00861 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.817704638 -235.817705544 -235.817705544 Force two-norm initial, final = 0.0161798 1.44164e-11 Force max component initial, final = 0.011023 1.27284e-11 Final line search alpha, max atom move = 1 1.27284e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2528 | 8.2528 | 8.2528 | 0.0 | 91.61 Neigh | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.03 Comm | 0.22089 | 0.22089 | 0.22089 | 0.0 | 2.45 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.02 Other | | 0.5306 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38892 -235.81937 -235.81937 -2.0992105 5.1980418 -4.4257325 -7.0699407 -235.81937 0 38900 -235.81937 -235.81937 -1.8962632 1.0845518 -3.4985146 -3.2748269 -235.81937 0 39000 -235.81937 -235.81937 0.16989182 0.12243131 0.22211566 0.16512849 -235.81937 0 39100 -235.81937 -235.81937 0.11562669 0.093557706 0.13292726 0.1203951 -235.81937 0 39200 -235.81937 -235.81937 0.044897671 0.03599863 0.0087772691 0.089917115 -235.81937 0 39300 -235.81937 -235.81937 0.0023660912 0.0044258109 0.0038862922 -0.0012138293 -235.81937 0 39400 -235.81937 -235.81937 -0.0013873963 -0.0013998869 -0.0023776933 -0.00038460866 -235.81937 0 39467 -235.81937 -235.81937 0.00027781403 -0.00051775146 6.306558e-05 0.001288128 -235.81937 0 Loop time of 11.2304 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819372622 -235.819374112 -235.819374112 Force two-norm initial, final = 0.0217182 3.42736e-06 Force max component initial, final = 0.0153959 2.8051e-06 Final line search alpha, max atom move = 1 2.8051e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 91.95 Neigh | 0.019005 | 0.019005 | 0.019005 | 0.0 | 0.17 Comm | 0.19439 | 0.19439 | 0.19439 | 0.0 | 1.73 Output | 0.01664 | 0.01664 | 0.01664 | 0.0 | 0.15 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.02 Other | | 0.6717 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39467 -235.8214 -235.8214 -2.0548229 6.5490041 -4.8981176 -7.8153552 -235.8214 0 39500 -235.8214 -235.8214 -0.36978391 -0.43985428 -0.44965042 -0.21984704 -235.8214 0 39600 -235.8214 -235.8214 0.034214885 0.16120192 -0.054437827 -0.0041194421 -235.8214 0 39700 -235.8214 -235.8214 0.0033196354 -0.052409447 0.053510071 0.0088582823 -235.8214 0 39800 -235.8214 -235.8214 0.0073920408 0.10890856 -0.037270284 -0.049462154 -235.8214 0 39900 -235.8214 -235.8214 -0.0045759858 -0.048198237 -0.0062043312 0.040674611 -235.8214 0 40000 -235.8214 -235.8214 -0.00028256625 -0.00048709926 0.00037164549 -0.00073224498 -235.8214 0 40005 -235.8214 -235.8214 0.00028242851 -0.00055251945 0.0038684564 -0.0024686515 -235.8214 0 Loop time of 10.58 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.821396032 -235.821397969 -235.821397969 Force two-norm initial, final = 0.0250061 1.02719e-05 Force max component initial, final = 0.017019 8.4241e-06 Final line search alpha, max atom move = 1 8.4241e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6149 | 9.6149 | 9.6149 | 0.0 | 90.88 Neigh | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.20 Comm | 0.22433 | 0.22433 | 0.22433 | 0.0 | 2.12 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.02 Other | | 0.7169 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40005 -235.82377 -235.82377 -2.4129298 7.6983765 -5.7713001 -9.1658658 -235.82377 0 40100 -235.82377 -235.82377 0.10446377 0.33762543 -0.15324394 0.12900981 -235.82377 0 40200 -235.82377 -235.82377 0.010317881 -0.010842226 -0.0062312059 0.048027076 -235.82377 0 40300 -235.82377 -235.82377 0.0052830862 0.005805342 0.015850719 -0.005806802 -235.82377 0 40400 -235.82377 -235.82377 -0.003008558 -0.0035403229 -0.0040042442 -0.0014811069 -235.82377 0 40500 -235.82377 -235.82377 2.830982e-07 -1.9299133e-05 -3.6840769e-07 2.0516836e-05 -235.82377 0 40600 -235.82377 -235.82377 -1.0715379e-09 -1.7222998e-08 7.9954173e-09 6.0129673e-09 -235.82377 0 40700 -235.82377 -235.82377 1.0711518e-08 6.1400001e-09 -1.8926388e-09 2.7887193e-08 -235.82377 0 40800 -235.82377 -235.82377 -8.6927033e-10 5.3584238e-10 -1.7462354e-09 -1.3974179e-09 -235.82377 0 40810 -235.82377 -235.82377 -5.0602501e-10 -4.9838501e-10 -1.0830817e-09 6.3391697e-11 -235.82377 0 Loop time of 15.7553 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.823767866 -235.823770468 -235.823770468 Force two-norm initial, final = 0.0293636 3.88241e-12 Force max component initial, final = 0.0199598 2.35855e-12 Final line search alpha, max atom move = 1 2.35855e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.53 | 14.53 | 14.53 | 0.0 | 92.22 Neigh | 0.038007 | 0.038007 | 0.038007 | 0.0 | 0.24 Comm | 0.40829 | 0.40829 | 0.40829 | 0.0 | 2.59 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0027311 | 0.0027311 | 0.0027311 | 0.0 | 0.02 Other | | 0.7761 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40810 -235.82648 -235.82648 -2.7656002 8.8417537 -6.6498435 -10.488711 -235.82648 0 40900 -235.82649 -235.82649 -0.13903616 0.019097637 -0.36049133 -0.075714799 -235.82649 0 41000 -235.82649 -235.82649 0.078846972 0.2719931 -0.1809589 0.14550672 -235.82649 0 41100 -235.82649 -235.82649 0.068231092 0.19948894 0.0010448311 0.0041595013 -235.82649 0 41200 -235.82649 -235.82649 -0.0060483383 0.0065714625 -0.010685325 -0.014031153 -235.82649 0 41300 -235.82649 -235.82649 4.9738314e-06 -0.00011903662 8.0058422e-05 5.3899688e-05 -235.82649 0 41400 -235.82649 -235.82649 3.3265264e-08 3.2446403e-06 -4.5894842e-06 1.4446398e-06 -235.82649 0 41475 -235.82649 -235.82649 1.3858533e-08 4.6499892e-08 -1.8557678e-09 -3.0685254e-09 -235.82649 0 Loop time of 12.9901 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.826483092 -235.826486458 -235.826486458 Force two-norm initial, final = 0.0336772 1.22314e-10 Force max component initial, final = 0.0228403 1.01257e-10 Final line search alpha, max atom move = 1 1.01257e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 91.92 Neigh | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.19 Comm | 0.28697 | 0.28697 | 0.28697 | 0.0 | 2.21 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 0.02 Other | | 0.7356 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41475 -235.82954 -235.82954 -3.111391 9.9770114 -7.5218584 -11.789326 -235.82954 0 41500 -235.82954 -235.82954 -0.1890866 -0.21768653 -0.40764405 0.058070781 -235.82954 0 41600 -235.82954 -235.82954 0.067397491 0.066361433 -0.061651473 0.19748251 -235.82954 0 41700 -235.82954 -235.82954 -0.078992011 -0.20969006 -0.077243489 0.049957519 -235.82954 0 41800 -235.82954 -235.82954 -0.023549828 -0.0045707958 -0.028142162 -0.037936528 -235.82954 0 41900 -235.82954 -235.82954 6.2781737e-05 2.7491275e-05 1.3884395e-05 0.00014696954 -235.82954 0 42000 -235.82954 -235.82954 -1.6594573e-09 1.7889327e-08 -1.632512e-08 -6.5425787e-09 -235.82954 0 42048 -235.82954 -235.82954 1.1246967e-09 -6.178575e-09 2.0029912e-09 7.5496738e-09 -235.82954 0 Loop time of 11.1993 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.829535751 -235.829539967 -235.829539967 Force two-norm initial, final = 0.0379408 2.21732e-11 Force max component initial, final = 0.0256724 1.64402e-11 Final line search alpha, max atom move = 1 1.64402e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.233 | 10.233 | 10.233 | 0.0 | 91.37 Neigh | 0.043463 | 0.043463 | 0.043463 | 0.0 | 0.39 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 1.15 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.02 Other | | 0.7915 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42048 -235.83292 -235.83292 -3.4496963 11.103674 -8.3908333 -13.06193 -235.83292 0 42100 -235.83292 -235.83292 -0.22477661 -0.39634112 -0.93580202 0.65781329 -235.83292 0 42200 -235.83292 -235.83292 0.0019730088 -0.0037932158 -0.03595348 0.045665722 -235.83292 0 42300 -235.83292 -235.83292 0.1384226 0.082068039 0.19468483 0.13851494 -235.83292 0 42400 -235.83292 -235.83292 -0.010465593 0.013706605 -0.013978523 -0.03112486 -235.83292 0 42500 -235.83292 -235.83292 0.00021842525 0.00033310582 0.00026563783 5.6532088e-05 -235.83292 0 42600 -235.83292 -235.83292 3.0971319e-06 -5.3308801e-07 7.4637523e-06 2.3607314e-06 -235.83292 0 42700 -235.83292 -235.83292 2.7048492e-08 1.3422632e-07 1.9840841e-07 -2.5148925e-07 -235.83292 0 42800 -235.83292 -235.83292 -6.249125e-09 -5.5061944e-09 -4.8518954e-09 -8.3892854e-09 -235.83292 0 42900 -235.83292 -235.83292 -3.1853734e-09 -7.0978897e-09 4.2328992e-09 -6.6911298e-09 -235.83292 0 42902 -235.83292 -235.83292 2.733382e-09 5.8183463e-09 -2.8072975e-09 5.1890973e-09 -235.83292 0 Loop time of 16.7721 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.832919051 -235.832924198 -235.832924198 Force two-norm initial, final = 0.0421478 1.87359e-11 Force max component initial, final = 0.0284434 1.26696e-11 Final line search alpha, max atom move = 1 1.26696e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.433 | 15.433 | 15.433 | 0.0 | 92.02 Neigh | 0.060949 | 0.060949 | 0.060949 | 0.0 | 0.36 Comm | 0.40516 | 0.40516 | 0.40516 | 0.0 | 2.42 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.019196 | 0.019196 | 0.019196 | 0.0 | 0.11 Other | | 0.8528 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42902 -235.83663 -235.83663 -3.7796187 12.220687 -9.2563683 -14.303175 -235.83663 0 43000 -235.83663 -235.83663 0.21007151 0.24038939 0.3551076 0.03471754 -235.83663 0 43100 -235.83663 -235.83663 -0.18822341 -0.40970713 -0.19364587 0.038682764 -235.83663 0 43200 -235.83663 -235.83663 -0.0083959648 -0.010675056 -0.010700685 -0.0038121533 -235.83663 0 43300 -235.83663 -235.83663 -1.5185873e-05 0.00018021812 -0.00026888548 4.3109745e-05 -235.83663 0 43400 -235.83663 -235.83663 -2.730957e-07 -3.1589629e-07 -4.1904472e-07 -8.434611e-08 -235.83663 0 43489 -235.83663 -235.83663 -4.9432221e-09 -6.6063632e-09 -7.6241635e-09 -5.991396e-10 -235.83663 0 Loop time of 11.5592 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836625356 -235.836631508 -235.836631508 Force two-norm initial, final = 0.0462916 2.37216e-11 Force max component initial, final = 0.031146 1.66021e-11 Final line search alpha, max atom move = 1 1.66021e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 92.44 Neigh | 0.046254 | 0.046254 | 0.046254 | 0.0 | 0.40 Comm | 0.21253 | 0.21253 | 0.21253 | 0.0 | 1.84 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 0.02 Other | | 0.6133 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43489 -235.84065 -235.84065 -4.1002488 13.326962 -10.118038 -15.50967 -235.84065 0 43500 -235.84065 -235.84065 -0.30710024 -0.31468091 0.0032536267 -0.60987342 -235.84065 0 43600 -235.84065 -235.84065 0.032332825 0.029131739 0.08121021 -0.013343474 -235.84065 0 43700 -235.84065 -235.84065 -0.043702698 -0.019986829 -0.028436777 -0.082684488 -235.84065 0 43800 -235.84065 -235.84065 0.020639589 0.03828802 0.002928329 0.020702418 -235.84065 0 43900 -235.84065 -235.84065 1.1645859e-06 0.00015351797 -1.4186033e-05 -0.00013583818 -235.84065 0 44000 -235.84065 -235.84065 -2.4986378e-08 -1.4341324e-07 3.9602727e-08 2.8851381e-08 -235.84065 0 44072 -235.84065 -235.84065 -6.0984565e-09 -1.474158e-08 9.6658037e-09 -1.3219593e-08 -235.84065 0 Loop time of 11.43 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.840646171 -235.840653391 -235.840653391 Force two-norm initial, final = 0.0503651 5.04528e-11 Force max component initial, final = 0.0337729 3.20994e-11 Final line search alpha, max atom move = 1 3.20994e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 92.86 Neigh | 0.059825 | 0.059825 | 0.059825 | 0.0 | 0.52 Comm | 0.19543 | 0.19543 | 0.19543 | 0.0 | 1.71 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0019855 | 0.0019855 | 0.0019855 | 0.0 | 0.02 Other | | 0.5589 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44072 -235.84497 -235.84497 -4.410665 14.421373 -10.975389 -16.677979 -235.84497 0 44100 -235.84498 -235.84498 -0.059708049 -0.11104438 0.61768359 -0.68576336 -235.84498 0 44200 -235.84498 -235.84498 0.11442596 0.20462537 0.1247711 0.013881396 -235.84498 0 44300 -235.84498 -235.84498 0.11564134 0.11217362 0.13812603 0.096624368 -235.84498 0 44400 -235.84498 -235.84498 0.078467978 -0.015089465 0.13722073 0.11327267 -235.84498 0 44500 -235.84498 -235.84498 -0.050136319 -0.052316261 -0.055303685 -0.04278901 -235.84498 0 44600 -235.84498 -235.84498 -0.024367658 0.0074370579 -0.038257781 -0.042282252 -235.84498 0 44700 -235.84498 -235.84498 -0.0015850478 -0.001912552 0.00057779137 -0.0034203828 -235.84498 0 44800 -235.84498 -235.84498 -0.0016080616 -0.0013086251 -0.001392842 -0.0021227177 -235.84498 0 44900 -235.84498 -235.84498 -2.248628e-08 -2.5766313e-07 -1.6656622e-07 3.5677051e-07 -235.84498 0 45000 -235.84498 -235.84498 -1.3313418e-08 4.3136562e-08 1.50631e-08 -9.8139915e-08 -235.84498 0 45075 -235.84498 -235.84498 -1.8410781e-08 -2.2621686e-08 -1.2882361e-08 -1.9728297e-08 -235.84498 0 Loop time of 19.6192 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.84497212 -235.844980462 -235.844980462 Force two-norm initial, final = 0.0543614 7.18535e-11 Force max component initial, final = 0.0363166 4.92576e-11 Final line search alpha, max atom move = 1 4.92576e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.017 | 18.017 | 18.017 | 0.0 | 91.83 Neigh | 0.046184 | 0.046184 | 0.046184 | 0.0 | 0.24 Comm | 0.50599 | 0.50599 | 0.50599 | 0.0 | 2.58 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0032675 | 0.0032675 | 0.0032675 | 0.0 | 0.02 Other | | 1.047 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45075 -235.84959 -235.84959 -4.7099328 15.502754 -11.827936 -17.804616 -235.84959 0 45100 -235.8496 -235.8496 0.051541228 0.023938516 -0.054384245 0.18506941 -235.8496 0 45200 -235.8496 -235.8496 0.014919486 -0.0067371238 -0.093138636 0.14463422 -235.8496 0 45300 -235.8496 -235.8496 -0.0041470938 0.056617819 0.014509527 -0.083568627 -235.8496 0 45400 -235.8496 -235.8496 -0.035560966 -0.042623113 -0.0056291007 -0.058430683 -235.8496 0 45500 -235.8496 -235.8496 0.017841033 0.013263046 0.024947584 0.01531247 -235.8496 0 45600 -235.8496 -235.8496 4.9276226e-05 -0.00023102371 0.00040718411 -2.8331721e-05 -235.8496 0 45700 -235.8496 -235.8496 6.4600461e-06 2.5079254e-06 4.289408e-06 1.2582805e-05 -235.8496 0 45800 -235.8496 -235.8496 9.0884099e-08 1.7510857e-07 -4.8506325e-09 1.0239436e-07 -235.8496 0 45900 -235.8496 -235.8496 -1.9716201e-09 9.6717842e-09 -2.133618e-08 5.7495359e-09 -235.8496 0 45939 -235.8496 -235.8496 -2.3143196e-08 -2.0546831e-08 -5.2511678e-08 3.6289209e-09 -235.8496 0 Loop time of 16.9525 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.849592929 -235.849602437 -235.849602437 Force two-norm initial, final = 0.0582735 1.2332e-10 Force max component initial, final = 0.0387695 1.14344e-10 Final line search alpha, max atom move = 1 1.14344e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.436 | 15.436 | 15.436 | 0.0 | 91.05 Neigh | 0.078796 | 0.078796 | 0.078796 | 0.0 | 0.46 Comm | 0.30403 | 0.30403 | 0.30403 | 0.0 | 1.79 Output | 0.016749 | 0.016749 | 0.016749 | 0.0 | 0.10 Modify | 0.019163 | 0.019163 | 0.019163 | 0.0 | 0.11 Other | | 1.098 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 45939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45939 -235.8545 -235.8545 -5.6167426 16.273861 -13.29554 -19.828549 -235.8545 0 46000 -235.85451 -235.85451 0.36884498 -0.1796749 0.83154969 0.45466016 -235.85451 0 46100 -235.85451 -235.85451 -0.019305021 -0.018501022 -0.031900799 -0.0075132435 -235.85451 0 46200 -235.85451 -235.85451 0.019672092 -0.0031195641 0.01450039 0.04763545 -235.85451 0 46300 -235.85451 -235.85451 -0.0062079841 -0.017822606 -0.019305237 0.01850389 -235.85451 0 46398 -235.85451 -235.85451 -0.00015781575 -0.00023628438 -0.00010972075 -0.00012744212 -235.85451 0 Loop time of 9.01291 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.854498331 -235.854509387 -235.854509387 Force two-norm initial, final = 0.0637184 1.05962e-06 Force max component initial, final = 0.0431761 5.14482e-07 Final line search alpha, max atom move = 1 5.14482e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.336 | 8.336 | 8.336 | 0.0 | 92.49 Neigh | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.50 Comm | 0.18484 | 0.18484 | 0.18484 | 0.0 | 2.05 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.02 Other | | 0.4454 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46398 -235.85968 -235.85968 -5.2772039 17.6219 -13.523879 -19.929632 -235.85968 0 46400 -235.85968 -235.85968 -2.2797416 -3.1340045 -2.829714 -0.87550616 -235.85968 0 46500 -235.85969 -235.85969 0.41489181 0.43086471 0.58609902 0.22771171 -235.85969 0 46600 -235.85969 -235.85969 -0.16022616 -0.15634277 -0.22854914 -0.095786572 -235.85969 0 46700 -235.85969 -235.85969 0.044980912 -0.075199919 0.10741123 0.10273142 -235.85969 0 46800 -235.85969 -235.85969 -0.048141516 -0.11222585 -0.010854417 -0.021344282 -235.85969 0 46900 -235.85969 -235.85969 -0.010914544 0.0085648874 -0.041140207 -0.00016831337 -235.85969 0 46999 -235.85969 -235.85969 0.0028503206 0.0066636054 0.0033175727 -0.0014302164 -235.85969 0 Loop time of 11.7626 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.859677751 -235.859689679 -235.859689679 Force two-norm initial, final = 0.0658401 2.61187e-05 Force max component initial, final = 0.0433956 1.4509e-05 Final line search alpha, max atom move = 1 1.4509e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 92.21 Neigh | 0.046221 | 0.046221 | 0.046221 | 0.0 | 0.39 Comm | 0.19656 | 0.19656 | 0.19656 | 0.0 | 1.67 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.02 Other | | 0.6711 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46999 -235.86512 -235.86512 -5.5343157 18.663674 -14.355398 -20.911224 -235.86512 0 47000 -235.86512 -235.86512 4.7381418 7.3415894 0.82095656 6.0518794 -235.86512 0 47100 -235.86513 -235.86513 0.056119546 0.23120334 -0.40613716 0.34329246 -235.86513 0 47200 -235.86513 -235.86513 -0.08233955 -0.11046649 -0.029104197 -0.10744797 -235.86513 0 47300 -235.86513 -235.86513 0.038791542 0.067098261 0.020145001 0.029131363 -235.86513 0 47400 -235.86513 -235.86513 0.020857489 0.044265655 -0.0062773245 0.024584136 -235.86513 0 47500 -235.86513 -235.86513 0.00010180933 0.00011154656 5.8923337e-05 0.0001349581 -235.86513 0 47530 -235.86513 -235.86513 0.00011593729 0.00050023012 4.3361027e-06 -0.00015675434 -235.86513 0 Loop time of 10.4233 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.865115288 -235.865128465 -235.865128465 Force two-norm initial, final = 0.0694642 1.26508e-06 Force max component initial, final = 0.0455323 1.08916e-06 Final line search alpha, max atom move = 1 1.08916e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4832 | 9.4832 | 9.4832 | 0.0 | 90.98 Neigh | 0.078681 | 0.078681 | 0.078681 | 0.0 | 0.75 Comm | 0.2113 | 0.2113 | 0.2113 | 0.0 | 2.03 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.02 Other | | 0.648 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47530 -235.8708 -235.8708 -5.5778234 20.048047 -14.982411 -21.799107 -235.8708 0 47600 -235.87081 -235.87081 0.99306668 0.42199655 1.9148108 0.64239265 -235.87081 0 47700 -235.87081 -235.87081 -0.026377236 0.12289415 -0.15560241 -0.046423438 -235.87081 0 47800 -235.87081 -235.87081 0.011673098 -0.10324603 0.085207535 0.053057789 -235.87081 0 47900 -235.87081 -235.87081 0.0157649 0.0072678862 0.018177802 0.021849011 -235.87081 0 48000 -235.87081 -235.87081 -0.00027181257 -0.0002838803 -0.00027954805 -0.00025200936 -235.87081 0 48100 -235.87081 -235.87081 -1.0236902e-07 1.4732359e-07 -2.0675704e-07 -2.4767362e-07 -235.87081 0 48200 -235.87081 -235.87081 -3.6190763e-09 -8.9920983e-09 -4.5740306e-09 2.7089001e-09 -235.87081 0 48228 -235.87081 -235.87081 -2.0741422e-09 2.8789777e-08 -6.1912089e-09 -2.8820995e-08 -235.87081 0 Loop time of 13.7257 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.870798043 -235.87081239 -235.87081239 Force two-norm initial, final = 0.0731913 9.10069e-11 Force max component initial, final = 0.047465 6.27549e-11 Final line search alpha, max atom move = 1 6.27549e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.51 | 12.51 | 12.51 | 0.0 | 91.15 Neigh | 0.13984 | 0.13984 | 0.13984 | 0.0 | 1.02 Comm | 0.30248 | 0.30248 | 0.30248 | 0.0 | 2.20 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0022295 | 0.0022295 | 0.0022295 | 0.0 | 0.02 Other | | 0.7705 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 48228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48228 -235.87671 -235.87671 -6.0148788 20.665091 -16.010692 -22.699036 -235.87671 0 48300 -235.87673 -235.87673 0.0013692886 0.20596786 0.066220132 -0.26808013 -235.87673 0 48400 -235.87673 -235.87673 0.12470796 0.20452746 0.069758656 0.099837757 -235.87673 0 48500 -235.87673 -235.87673 0.0039677522 0.00015316027 -0.023265594 0.03501569 -235.87673 0 48600 -235.87673 -235.87673 -1.4949116e-06 4.4850965e-06 2.3125536e-05 -3.2095367e-05 -235.87673 0 48617 -235.87673 -235.87673 2.9127025e-06 -3.4719255e-05 -2.5013996e-05 6.8471358e-05 -235.87673 0 Loop time of 7.72766 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.876710994 -235.876726574 -235.876726574 Force two-norm initial, final = 0.076343 2.11501e-07 Force max component initial, final = 0.0494238 1.49088e-07 Final line search alpha, max atom move = 1 1.49088e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9985 | 6.9985 | 6.9985 | 0.0 | 90.56 Neigh | 0.11681 | 0.11681 | 0.11681 | 0.0 | 1.51 Comm | 0.22895 | 0.22895 | 0.22895 | 0.0 | 2.96 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.02 Other | | 0.3819 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48617 -235.88284 -235.88284 -6.2268738 21.641292 -16.822252 -23.499662 -235.88284 0 48700 -235.88285 -235.88285 0.60537144 0.87270814 0.7697245 0.17368168 -235.88285 0 48800 -235.88285 -235.88285 -0.28488091 -0.16124137 -0.19080706 -0.5025943 -235.88285 0 48900 -235.88285 -235.88285 -0.047920118 -0.11999909 -0.10298711 0.079225846 -235.88285 0 49000 -235.88285 -235.88285 0.02063395 0.019416723 0.02106257 0.021422557 -235.88285 0 49100 -235.88285 -235.88285 -4.7051252e-05 -0.00011784921 0.0001083632 -0.00013166774 -235.88285 0 49200 -235.88285 -235.88285 1.6473677e-05 8.5998941e-05 -2.5967493e-05 -1.0610416e-05 -235.88285 0 49300 -235.88285 -235.88285 -9.1418501e-07 -1.3999537e-06 -3.272555e-07 -1.0153458e-06 -235.88285 0 49400 -235.88285 -235.88285 1.2740346e-09 -1.6623153e-08 1.3369516e-08 7.0757407e-09 -235.88285 0 49478 -235.88285 -235.88285 -1.2558749e-10 -4.9200578e-10 1.5916974e-10 -4.3926425e-11 -235.88285 0 Loop time of 16.9382 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.882837166 -235.882853917 -235.882853917 Force two-norm initial, final = 0.0795995 1.51204e-12 Force max component initial, final = 0.0511662 1.0712e-12 Final line search alpha, max atom move = 1 1.0712e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 91.18 Neigh | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.59 Comm | 0.39392 | 0.39392 | 0.39392 | 0.0 | 2.33 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.0028956 | 0.0028956 | 0.0028956 | 0.0 | 0.02 Other | | 0.9964 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49478 -235.88916 -235.88916 -6.4224173 22.397419 -17.431566 -24.233105 -235.88916 0 49500 -235.88918 -235.88918 -0.1956406 -0.98829599 0.54065095 -0.13927676 -235.88918 0 49600 -235.88918 -235.88918 0.036167543 0.37241742 -0.21854157 -0.045373223 -235.88918 0 49700 -235.88918 -235.88918 0.00037587621 0.012177858 -0.028146657 0.017096428 -235.88918 0 49800 -235.88918 -235.88918 -0.0042586187 -0.024042176 -0.00014416666 0.011410487 -235.88918 0 49848 -235.88918 -235.88918 -0.001695391 -0.00095034929 -0.0010451531 -0.0030906705 -235.88918 0 Loop time of 7.32795 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 = -235.889160168 -235.889178024 -235.889178024 Force two-norm initial, final = 0.0822721 7.45476e-06 Force max component initial, final = 0.0527624 6.72935e-06 Final line search alpha, max atom move = 1 6.72935e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7174 | 6.7174 | 6.7174 | 0.0 | 91.67 Neigh | 0.11933 | 0.11933 | 0.11933 | 0.0 | 1.63 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 1.55 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.02 Other | | 0.3761 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 49848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49848 -235.89566 -235.89566 -6.6053222 23.505539 -18.422109 -24.899396 -235.89566 0 49900 -235.89568 -235.89568 0.29142602 1.6661151 0.84829093 -1.6401279 -235.89568 0 50000 -235.89568 -235.89568 0.043901854 0.19416224 -0.17360176 0.11114509 -235.89568 0 50100 -235.89568 -235.89568 -0.062283503 -0.057428167 -0.14912548 0.019703137 -235.89568 0 50200 -235.89568 -235.89568 0.0058541632 -0.0033685248 0.0066888839 0.01424213 -235.89568 0 50300 -235.89568 -235.89568 2.0281396e-05 6.3745864e-05 0.00011500406 -0.00011790573 -235.89568 0 50400 -235.89568 -235.89568 3.0818919e-06 1.2287802e-05 -7.7374107e-06 4.6952849e-06 -235.89568 0 50500 -235.89568 -235.89568 3.2790133e-09 -1.8624894e-09 4.1117198e-09 7.5878096e-09 -235.89568 0 50567 -235.89568 -235.89568 6.6687848e-10 -1.0756254e-09 -1.4333264e-09 4.5095873e-09 -235.89568 0 Loop time of 14.0587 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 = -235.895664102 -235.895683041 -235.895683041 Force two-norm initial, final = 0.0856882 1.56559e-11 Force max component initial, final = 0.0542122 9.81862e-12 Final line search alpha, max atom move = 1 9.81862e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.934 | 12.934 | 12.934 | 0.0 | 92.00 Neigh | 0.10173 | 0.10173 | 0.10173 | 0.0 | 0.72 Comm | 0.28701 | 0.28701 | 0.28701 | 0.0 | 2.04 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0021982 | 0.0021982 | 0.0021982 | 0.0 | 0.02 Other | | 0.7335 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50567 -235.90233 -235.90233 -6.758368 24.410011 -19.202199 -25.482916 -235.90233 0 50600 -235.90235 -235.90235 -1.1342606 -1.0699956 -0.76996957 -1.5628167 -235.90235 0 50700 -235.90235 -235.90235 -0.03951589 -0.12470335 0.027454201 -0.021298526 -235.90235 0 50800 -235.90235 -235.90235 0.05420247 0.092329863 -0.005413404 0.075690952 -235.90235 0 50900 -235.90235 -235.90235 -0.010510199 -0.082100196 0.030477708 0.020091891 -235.90235 0 51000 -235.90235 -235.90235 0.00026072024 0.00036607302 0.00011883703 0.00029725067 -235.90235 0 51100 -235.90235 -235.90235 -2.4512023e-06 -3.4956544e-06 -1.8663338e-06 -1.9916187e-06 -235.90235 0 51200 -235.90235 -235.90235 -4.7054241e-10 -2.669089e-08 3.4970421e-08 -9.6911584e-09 -235.90235 0 51243 -235.90235 -235.90235 -1.1470961e-08 -2.5294325e-08 1.0804851e-08 -1.9923411e-08 -235.90235 0 Loop time of 13.3008 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 = -235.902326616 -235.902346544 -235.902346544 Force two-norm initial, final = 0.0885138 7.45794e-11 Force max component initial, final = 0.0554818 5.50682e-11 Final line search alpha, max atom move = 1 5.50682e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.292 | 12.292 | 12.292 | 0.0 | 92.42 Neigh | 0.13971 | 0.13971 | 0.13971 | 0.0 | 1.05 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 1.16 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.02 Other | | 0.7124 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51243 -235.90913 -235.90913 -6.89193 25.286017 -19.971449 -25.990358 -235.90913 0 51300 -235.90915 -235.90915 -0.3769228 -0.092467999 -0.84849305 -0.18980734 -235.90915 0 51400 -235.90915 -235.90915 -0.070918427 0.07027225 0.17715065 -0.46017818 -235.90915 0 51500 -235.90915 -235.90915 -0.16137295 0.095867355 -0.48275594 -0.097230257 -235.90915 0 51600 -235.90915 -235.90915 -0.0036159749 -0.059282981 -0.042921695 0.091356751 -235.90915 0 51700 -235.90915 -235.90915 9.2710519e-05 0.0010216364 -5.6027226e-05 -0.00068747763 -235.90915 0 51800 -235.90915 -235.90915 8.629506e-05 0.00095816816 -0.0019957021 0.0012964191 -235.90915 0 51900 -235.90915 -235.90915 1.8675437e-05 -6.9170921e-05 5.214248e-05 7.3054751e-05 -235.90915 0 52000 -235.90915 -235.90915 -5.4645666e-08 2.4886074e-07 1.5810467e-06 -1.9938444e-06 -235.90915 0 52003 -235.90915 -235.90915 1.2410511e-06 1.3211087e-06 1.1837044e-06 1.2183402e-06 -235.90915 0 Loop time of 15.0035 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.909127312 -235.909148141 -235.909148141 Force two-norm initial, final = 0.0911869 4.94722e-09 Force max component initial, final = 0.0565857 2.87613e-09 Final line search alpha, max atom move = 1 2.87613e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 92.07 Neigh | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.78 Comm | 0.31234 | 0.31234 | 0.31234 | 0.0 | 2.08 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.02 Other | | 0.7574 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52003 -235.91605 -235.91605 -7.2128173 25.553226 -20.740969 -26.450708 -235.91605 0 52100 -235.91607 -235.91607 -0.076049329 -0.061888468 -0.24119248 0.074932962 -235.91607 0 52200 -235.91607 -235.91607 0.033507931 0.023787309 0.0671988 0.009537683 -235.91607 0 52300 -235.91607 -235.91607 -0.0071814337 0.019507556 -0.033553124 -0.0074987326 -235.91607 0 52400 -235.91607 -235.91607 -0.00019768565 -0.00038620898 -1.7907918e-05 -0.00018894007 -235.91607 0 52500 -235.91607 -235.91607 -1.7252845e-08 -3.8307672e-08 1.560572e-09 -1.5011434e-08 -235.91607 0 52600 -235.91607 -235.91607 2.2610158e-09 2.8758691e-09 2.5839596e-09 1.3232186e-09 -235.91607 0 52685 -235.91607 -235.91607 -2.2710801e-10 4.574818e-10 -6.2709474e-10 -5.1171108e-10 -235.91607 0 Loop time of 13.4451 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.916046475 -235.916068103 -235.916068103 Force two-norm initial, final = 0.0930008 2.55697e-12 Force max component initial, final = 0.057587 1.36529e-12 Final line search alpha, max atom move = 1 1.36529e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.318 | 12.318 | 12.318 | 0.0 | 91.61 Neigh | 0.084122 | 0.084122 | 0.084122 | 0.0 | 0.63 Comm | 0.29336 | 0.29336 | 0.29336 | 0.0 | 2.18 Output | 0.016604 | 0.016604 | 0.016604 | 0.0 | 0.12 Modify | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.02 Other | | 0.7313 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52685 -235.92306 -235.92306 -7.0958265 26.936245 -21.470818 -26.752906 -235.92306 0 52700 -235.92308 -235.92308 4.2393336 8.7785448 1.6377082 2.301748 -235.92308 0 52800 -235.92308 -235.92308 -0.47587921 -0.83301092 -0.21052778 -0.38409892 -235.92308 0 52900 -235.92308 -235.92308 0.012007196 0.030471988 -0.44133636 0.44688596 -235.92308 0 53000 -235.92308 -235.92308 0.1168688 0.1207426 0.32302658 -0.093162784 -235.92308 0 53100 -235.92308 -235.92308 0.0010744791 0.001971889 0.002172772 -0.0009212237 -235.92308 0 53200 -235.92308 -235.92308 -8.3573784e-07 4.4455734e-05 -3.4581307e-05 -1.2381641e-05 -235.92308 0 53300 -235.92308 -235.92308 3.3453559e-07 -1.8426777e-06 2.1889876e-06 6.5729681e-07 -235.92308 0 53400 -235.92308 -235.92308 2.2252316e-08 2.491299e-08 1.6070287e-08 2.577367e-08 -235.92308 0 53500 -235.92308 -235.92308 3.9648781e-10 2.8706267e-09 3.5934023e-10 -2.0405035e-09 -235.92308 0 53561 -235.92308 -235.92308 3.0136296e-09 1.7291333e-09 -4.5088125e-09 1.1820568e-08 -235.92308 0 Loop time of 17.2093 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.923060196 -235.923082506 -235.923082506 Force two-norm initial, final = 0.0960207 2.78876e-11 Force max component initial, final = 0.058643 2.57349e-11 Final line search alpha, max atom move = 1 2.57349e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.767 | 15.767 | 15.767 | 0.0 | 91.62 Neigh | 0.050173 | 0.050173 | 0.050173 | 0.0 | 0.29 Comm | 0.34961 | 0.34961 | 0.34961 | 0.0 | 2.03 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0028491 | 0.0028491 | 0.0028491 | 0.0 | 0.02 Other | | 1.039 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53561 -235.93014 -235.93014 -7.159673 27.718624 -22.198361 -26.999283 -235.93014 0 53600 -235.93017 -235.93017 0.5731015 0.88824801 0.81217581 0.018880672 -235.93017 0 53700 -235.93017 -235.93017 -0.35472339 -0.99743037 -0.41640008 0.34966028 -235.93017 0 53800 -235.93017 -235.93017 -0.51802455 -0.28105364 -0.59553034 -0.67748969 -235.93017 0 53900 -235.93017 -235.93017 0.085124358 0.077477577 0.043825006 0.13407049 -235.93017 0 54000 -235.93017 -235.93017 -1.2886331e-05 0.00064404373 0.00070410968 -0.0013868124 -235.93017 0 54100 -235.93017 -235.93017 1.4832292e-07 1.2446995e-06 -3.5126523e-07 -4.4846553e-07 -235.93017 0 54200 -235.93017 -235.93017 5.0207943e-08 3.5518442e-08 6.0179237e-08 5.4926151e-08 -235.93017 0 54242 -235.93017 -235.93017 4.8885351e-09 -1.6256079e-08 9.7717366e-09 2.1149948e-08 -235.93017 0 Loop time of 13.4409 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.930144365 -235.930167231 -235.930167231 Force two-norm initial, final = 0.0981821 6.21882e-11 Force max component initial, final = 0.0603453 4.60455e-11 Final line search alpha, max atom move = 1 4.60455e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 90.75 Neigh | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.91 Comm | 0.40343 | 0.40343 | 0.40343 | 0.0 | 3.00 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 0.02 Other | | 0.7143 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54242 -235.93727 -235.93727 -7.1981812 28.466079 -22.9098 -27.150823 -235.93727 0 54300 -235.9373 -235.9373 -0.056121298 -0.0052015865 -0.23986631 0.076704005 -235.9373 0 54400 -235.9373 -235.9373 0.0055591483 0.11989666 -0.1215557 0.01833648 -235.9373 0 54500 -235.9373 -235.9373 -0.014311871 -0.023209388 -0.01059617 -0.0091300554 -235.9373 0 54600 -235.9373 -235.9373 3.1386425e-05 0.00015659577 -0.0001121956 4.97591e-05 -235.9373 0 54700 -235.9373 -235.9373 6.3392526e-10 5.1521566e-08 -1.4377276e-09 -4.8182063e-08 -235.9373 0 54739 -235.9373 -235.9373 -3.062688e-08 -1.3103952e-07 -8.5129971e-08 1.2428885e-07 -235.9373 0 Loop time of 9.95575 on 1 procs for 497 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.937274167 -235.937297451 -235.937297451 Force two-norm initial, final = 0.10016 4.37965e-10 Force max component initial, final = 0.0619715 2.85259e-10 Final line search alpha, max atom move = 1 2.85259e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9228 | 8.9228 | 8.9228 | 0.0 | 89.62 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 1.04 Comm | 0.28464 | 0.28464 | 0.28464 | 0.0 | 2.86 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.02 Other | | 0.6429 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54739 -235.94442 -235.94442 -7.2103382 29.176627 -23.603951 -27.20369 -235.94442 0 54800 -235.94445 -235.94445 0.25255799 0.91540592 -1.094024 0.93629211 -235.94445 0 54900 -235.94445 -235.94445 -0.44496492 0.32005605 -1.0134082 -0.64154258 -235.94445 0 55000 -235.94445 -235.94445 -0.33462942 -0.43669388 -0.079170438 -0.48802393 -235.94445 0 55100 -235.94445 -235.94445 0.65023305 0.036320259 1.0531827 0.86119615 -235.94445 0 55200 -235.94445 -235.94445 -0.022104084 -0.04842561 -0.0035379177 -0.014348726 -235.94445 0 55300 -235.94445 -235.94445 -0.00144868 -0.0033025484 -0.0037619532 0.0027184616 -235.94445 0 55383 -235.94445 -235.94445 0.00036696121 0.0013071528 0.00087655981 -0.0010828289 -235.94445 0 Loop time of 12.7823 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 = -235.944423686 -235.944447239 -235.944447239 Force two-norm initial, final = 0.101949 7.52393e-06 Force max component initial, final = 0.0635173 2.84547e-06 Final line search alpha, max atom move = 1 2.84547e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 92.23 Neigh | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.79 Comm | 0.30333 | 0.30333 | 0.30333 | 0.0 | 2.37 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.02 Other | | 0.5861 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55383 -235.95157 -235.95157 -7.194788 29.84956 -24.278716 -27.155208 -235.95157 0 55400 -235.95159 -235.95159 -0.27061675 -0.26801487 -0.91800886 0.3741735 -235.95159 0 55500 -235.95159 -235.95159 -0.12729553 0.064037579 -0.22438435 -0.22153983 -235.95159 0 55600 -235.95159 -235.95159 -0.059796131 -0.16765862 0.13008799 -0.14181776 -235.95159 0 55700 -235.95159 -235.95159 -0.075098292 0.029354715 -0.15398009 -0.1006695 -235.95159 0 55800 -235.95159 -235.95159 0.00027658479 0.00073082293 4.8182654e-05 5.0748772e-05 -235.95159 0 55900 -235.95159 -235.95159 4.102871e-06 5.5144555e-05 -5.7587431e-05 1.4751489e-05 -235.95159 0 56000 -235.95159 -235.95159 1.8945272e-07 1.1706984e-06 -4.5131047e-07 -1.5102978e-07 -235.95159 0 56100 -235.95159 -235.95159 6.7866854e-09 1.8798407e-08 -1.0563641e-08 1.212529e-08 -235.95159 0 56177 -235.95159 -235.95159 -3.9911485e-09 -1.7785926e-09 -2.3640125e-09 -7.8308404e-09 -235.95159 0 Loop time of 15.6574 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.951565919 -235.951589583 -235.951589583 Force two-norm initial, final = 0.103545 2.28906e-11 Force max component initial, final = 0.0649811 1.70476e-11 Final line search alpha, max atom move = 1 1.70476e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 92.41 Neigh | 0.065265 | 0.065265 | 0.065265 | 0.0 | 0.42 Comm | 0.24978 | 0.24978 | 0.24978 | 0.0 | 1.60 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.022956 | 0.022956 | 0.022956 | 0.0 | 0.15 Other | | 0.8503 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56177 -235.95867 -235.95867 -7.1516624 30.478858 -24.935418 -26.998427 -235.95867 0 56200 -235.95869 -235.95869 -0.66586825 0.14738808 -1.8913856 -0.25360725 -235.95869 0 56300 -235.9587 -235.9587 -0.012691967 0.40932547 -1.1011888 0.6537874 -235.9587 0 56400 -235.9587 -235.9587 0.15603875 0.16669226 0.04434017 0.25708381 -235.9587 0 56500 -235.9587 -235.9587 -0.052401408 -0.2549041 0.064792457 0.032907421 -235.9587 0 56600 -235.9587 -235.9587 -0.00026444601 -0.00073597659 -0.00034423445 0.00028687301 -235.9587 0 56700 -235.9587 -235.9587 -2.0648101e-06 -1.8933293e-05 3.8840919e-06 8.8547709e-06 -235.9587 0 56800 -235.9587 -235.9587 -1.7830662e-07 1.2458862e-06 -2.374142e-08 -1.7570646e-06 -235.9587 0 56900 -235.9587 -235.9587 3.8646985e-09 -2.9151691e-09 9.3481561e-09 5.1611085e-09 -235.9587 0 57000 -235.9587 -235.9587 6.6682135e-10 -1.9033682e-10 -4.5257356e-10 2.6433744e-09 -235.9587 0 57015 -235.9587 -235.9587 -1.9371144e-08 -4.4726034e-09 -2.067678e-08 -3.296405e-08 -235.9587 0 Loop time of 16.866 on 1 procs for 838 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 = -235.958672789 -235.958696406 -235.958696406 Force two-norm initial, final = 0.104938 8.58103e-11 Force max component initial, final = 0.0663499 7.1761e-11 Final line search alpha, max atom move = 1 7.1761e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.357 | 15.357 | 15.357 | 0.0 | 91.05 Neigh | 0.10757 | 0.10757 | 0.10757 | 0.0 | 0.64 Comm | 0.38472 | 0.38472 | 0.38472 | 0.0 | 2.28 Output | 0.016743 | 0.016743 | 0.016743 | 0.0 | 0.10 Modify | 0.0029168 | 0.0029168 | 0.0029168 | 0.0 | 0.02 Other | | 0.9969 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57015 -235.96572 -235.96572 -6.4634033 31.832847 -25.416364 -25.806694 -235.96572 0 57100 -235.96574 -235.96574 0.94792044 0.57832817 1.3640375 0.90139561 -235.96574 0 57200 -235.96574 -235.96574 -0.48322918 -0.72469494 -1.04581 0.32081743 -235.96574 0 57300 -235.96574 -235.96574 0.10322777 -0.28966115 0.087432946 0.51191151 -235.96574 0 57400 -235.96574 -235.96574 0.0028439095 0.044241885 -0.045548856 0.0098386992 -235.96574 0 57500 -235.96574 -235.96574 3.577179e-05 -0.0072280572 0.0097926979 -0.0024573253 -235.96574 0 57600 -235.96574 -235.96574 0.0018917503 0.00030116778 0.0033820707 0.0019920126 -235.96574 0 57700 -235.96574 -235.96574 0.00053955937 0.000443055 0.00071127191 0.00046435121 -235.96574 0 57800 -235.96574 -235.96574 1.1974795e-06 1.0580909e-06 1.2647371e-06 1.2696104e-06 -235.96574 0 57818 -235.96574 -235.96574 -9.2787621e-09 -1.321112e-08 -1.8903674e-08 4.2785074e-09 -235.96574 0 Loop time of 16.1959 on 1 procs for 803 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 = -235.965716367 -235.965739343 -235.965739343 Force two-norm initial, final = 0.105938 1.31194e-10 Force max component initial, final = 0.0692962 4.1152e-11 Final line search alpha, max atom move = 1 4.1152e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.826 | 14.826 | 14.826 | 0.0 | 91.54 Neigh | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.81 Comm | 0.28447 | 0.28447 | 0.28447 | 0.0 | 1.76 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.019556 | 0.019556 | 0.019556 | 0.0 | 0.12 Other | | 0.9352 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57818 -235.97267 -235.97267 -6.9845051 31.597729 -26.182859 -26.368386 -235.97267 0 57900 -235.97269 -235.97269 -0.92898956 -1.5147832 -0.62313049 -0.64905501 -235.97269 0 58000 -235.97269 -235.97269 0.35059991 0.79280834 0.18397815 0.075013245 -235.97269 0 58100 -235.97269 -235.97269 0.29245167 0.38166491 0.078271688 0.41741842 -235.97269 0 58200 -235.97269 -235.97269 0.0047651165 -0.014841564 -0.037987484 0.067124397 -235.97269 0 58300 -235.97269 -235.97269 -0.013713678 -0.01954322 -0.015271343 -0.0063264696 -235.97269 0 58400 -235.97269 -235.97269 -5.2066466e-06 3.2701169e-07 -4.0290915e-06 -1.191786e-05 -235.97269 0 58500 -235.97269 -235.97269 5.9394885e-07 1.4741349e-06 3.8036508e-06 -3.4959392e-06 -235.97269 0 58600 -235.97269 -235.97269 -1.0590555e-09 -2.7881996e-10 -2.3104023e-09 -5.8794413e-10 -235.97269 0 58700 -235.97269 -235.97269 -1.9509944e-10 1.3616531e-11 -5.0921342e-10 -8.9701431e-11 -235.97269 0 58737 -235.97269 -235.97269 1.8957347e-10 3.0911883e-09 3.1130707e-09 -5.6355386e-09 -235.97269 0 Loop time of 18.6044 on 1 procs for 919 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 = -235.972667652 -235.97269067 -235.97269067 Force two-norm initial, final = 0.107118 1.56158e-11 Force max component initial, final = 0.0687834 1.22679e-11 Final line search alpha, max atom move = 1 1.22679e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.94 | 16.94 | 16.94 | 0.0 | 91.05 Neigh | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.57 Comm | 0.45812 | 0.45812 | 0.45812 | 0.0 | 2.46 Output | 0.016762 | 0.016762 | 0.016762 | 0.0 | 0.09 Modify | 0.0032983 | 0.0032983 | 0.0032983 | 0.0 | 0.02 Other | | 1.081 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 58737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58737 -235.97949 -235.97949 -6.8506407 32.092737 -26.771183 -25.873477 -235.97949 0 58800 -235.97952 -235.97952 0.81401482 -0.67086256 0.099759091 3.0131479 -235.97952 0 58900 -235.97952 -235.97952 0.029581253 0.00057135501 0.032991788 0.055180617 -235.97952 0 59000 -235.97952 -235.97952 0.028327287 -3.1841863e-05 0.054673789 0.030339914 -235.97952 0 59100 -235.97952 -235.97952 -5.4194692e-06 -0.00043440509 0.00040249988 1.56468e-05 -235.97952 0 59200 -235.97952 -235.97952 -4.7091055e-07 -2.4314469e-07 -3.7120272e-07 -7.9838425e-07 -235.97952 0 59300 -235.97952 -235.97952 -2.7733631e-09 -2.1651022e-08 9.5169791e-11 1.3235763e-08 -235.97952 0 Loop time of 11.4073 on 1 procs for 563 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 = -235.979493729 -235.97951619 -235.97951619 Force two-norm initial, final = 0.107895 6.0101e-11 Force max component initial, final = 0.0698598 4.71268e-11 Final line search alpha, max atom move = 1 4.71268e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 91.26 Neigh | 0.1428 | 0.1428 | 0.1428 | 0.0 | 1.25 Comm | 0.26202 | 0.26202 | 0.26202 | 0.0 | 2.30 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.018154 | 0.018154 | 0.018154 | 0.0 | 0.16 Other | | 0.5737 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 59300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59300 -235.98616 -235.98616 -7.0975241 31.809018 -27.566179 -25.535411 -235.98616 0 59400 -235.98618 -235.98618 0.33902143 0.11202568 0.71773981 0.1872988 -235.98618 0 59500 -235.98618 -235.98618 0.065059552 -0.062786914 0.39416129 -0.13619572 -235.98618 0 59600 -235.98618 -235.98618 0.070191466 0.2163846 -0.057792061 0.051981854 -235.98618 0 59700 -235.98618 -235.98618 0.041301259 0.094622419 0.030713074 -0.0014317148 -235.98618 0 59800 -235.98618 -235.98618 -0.0016928865 0.00014550874 -0.0021110793 -0.003113089 -235.98618 0 59875 -235.98618 -235.98618 -0.0032759649 -0.00099329247 -0.0050810907 -0.0037535114 -235.98618 0 Loop time of 11.6495 on 1 procs for 575 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 = -235.986162483 -235.986184364 -235.986184364 Force two-norm initial, final = 0.108026 1.40149e-05 Force max component initial, final = 0.069241 1.10607e-05 Final line search alpha, max atom move = 1 1.10607e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 91.28 Neigh | 0.12543 | 0.12543 | 0.12543 | 0.0 | 1.08 Comm | 0.22814 | 0.22814 | 0.22814 | 0.0 | 1.96 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.02 Other | | 0.66 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 59875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59875 -235.99264 -235.99264 -6.4975188 32.921012 -27.881103 -24.532465 -235.99264 0 59900 -235.99266 -235.99266 -4.7221536 -2.4460627 -6.8191995 -4.9011984 -235.99266 0 60000 -235.99266 -235.99266 0.12514068 -0.066599649 0.66720076 -0.22517908 -235.99266 0 60100 -235.99267 -235.99267 0.24179802 0.085659586 0.25632685 0.38340763 -235.99267 0 60200 -235.99267 -235.99267 0.20482593 0.12400478 0.24741281 0.24306019 -235.99267 0 60300 -235.99267 -235.99267 -0.033757127 -0.0029668735 -0.066044354 -0.032260152 -235.99267 0 60400 -235.99267 -235.99267 0.018233138 0.021675717 0.011466139 0.021557558 -235.99267 0 60500 -235.99267 -235.99267 -4.0017894e-05 -0.00076277686 0.0009932781 -0.00035055492 -235.99267 0 60600 -235.99267 -235.99267 -9.466549e-06 1.0649628e-05 -1.5316226e-05 -2.3733049e-05 -235.99267 0 60666 -235.99267 -235.99267 -6.038209e-09 -2.664223e-09 -8.1610027e-09 -7.2894013e-09 -235.99267 0 Loop time of 16.063 on 1 procs for 791 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 = -235.99264443 -235.992665296 -235.992665296 Force two-norm initial, final = 0.108831 5.27716e-11 Force max component initial, final = 0.0716604 1.77649e-11 Final line search alpha, max atom move = 1 1.77649e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.749 | 14.749 | 14.749 | 0.0 | 91.82 Neigh | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.94 Comm | 0.384 | 0.384 | 0.384 | 0.0 | 2.39 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0027745 | 0.0027745 | 0.0027745 | 0.0 | 0.02 Other | | 0.7758 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60666 -235.9989 -235.9989 -6.2633243 33.262088 -28.384284 -23.667777 -235.9989 0 60700 -235.99892 -235.99892 -0.30074932 -0.70802435 -0.22052089 0.026297268 -235.99892 0 60800 -235.99892 -235.99892 0.20664539 0.42605709 0.020863184 0.1730159 -235.99892 0 60900 -235.99892 -235.99892 0.1800295 0.33226214 0.21537854 -0.0075521833 -235.99892 0 61000 -235.99892 -235.99892 0.16211574 0.11436361 0.35000196 0.02198163 -235.99892 0 61100 -235.99892 -235.99892 0.013626798 -0.043324788 0.020495618 0.063709565 -235.99892 0 61200 -235.99892 -235.99892 0.0025284696 0.0016999584 0.0039661866 0.0019192639 -235.99892 0 61300 -235.99892 -235.99892 0.00023413304 -0.00089029806 0.0005186532 0.001074044 -235.99892 0 61400 -235.99892 -235.99892 3.1375927e-06 3.1106758e-06 3.1530402e-06 3.149062e-06 -235.99892 0 61416 -235.99892 -235.99892 1.3077942e-09 1.3864473e-09 -4.3926131e-08 4.6463066e-08 -235.99892 0 Loop time of 15.1717 on 1 procs for 750 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 = -235.998902514 -235.998922348 -235.998922348 Force two-norm initial, final = 0.108976 8.03687e-10 Force max component initial, final = 0.0724017 1.85665e-10 Final line search alpha, max atom move = 1 1.85665e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.81 | 13.81 | 13.81 | 0.0 | 91.02 Neigh | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.81 Comm | 0.40106 | 0.40106 | 0.40106 | 0.0 | 2.64 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.002609 | 0.002609 | 0.002609 | 0.0 | 0.02 Other | | 0.8343 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 61416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61416 -236.0049 -236.0049 -5.9988395 33.546379 -28.862899 -22.679998 -236.0049 0 61500 -236.00492 -236.00492 -0.62108752 0.01626274 -0.74536549 -1.1341598 -236.00492 0 61600 -236.00492 -236.00492 -0.28292402 -0.091627632 -0.44122184 -0.31592258 -236.00492 0 61700 -236.00492 -236.00492 0.30569826 0.71209456 0.18330862 0.021691605 -236.00492 0 61800 -236.00492 -236.00492 -0.022264688 -0.010100422 -0.018640951 -0.038052692 -236.00492 0 61900 -236.00492 -236.00492 -0.00078869095 -0.002825837 0.0025194392 -0.0020596751 -236.00492 0 62000 -236.00492 -236.00492 -4.6599609e-05 -4.0186911e-05 -2.7223654e-05 -7.2388261e-05 -236.00492 0 62100 -236.00492 -236.00492 -3.4618429e-06 -5.1454765e-06 -3.61251e-06 -1.6275422e-06 -236.00492 0 62198 -236.00492 -236.00492 2.785388e-08 1.5687875e-08 1.2550017e-08 5.5323749e-08 -236.00492 0 Loop time of 15.6691 on 1 procs for 782 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 = -236.004902751 -236.004921421 -236.004921421 Force two-norm initial, final = 0.108929 1.28328e-10 Force max component initial, final = 0.0730194 1.20423e-10 Final line search alpha, max atom move = 1 1.20423e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.388 | 14.388 | 14.388 | 0.0 | 91.82 Neigh | 0.084491 | 0.084491 | 0.084491 | 0.0 | 0.54 Comm | 0.3425 | 0.3425 | 0.3425 | 0.0 | 2.19 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.02 Other | | 0.8514 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62198 -236.01061 -236.01061 -5.7003661 33.772885 -29.310433 -21.56355 -236.01061 0 62200 -236.01062 -236.01062 -2.5810051 -2.8070535 -3.4892072 -1.4467545 -236.01062 0 62300 -236.01063 -236.01063 -0.87767147 -0.80685407 -1.4536871 -0.37247327 -236.01063 0 62400 -236.01063 -236.01063 0.30851193 0.078355778 0.31602199 0.53115802 -236.01063 0 62500 -236.01063 -236.01063 0.095308651 0.036019166 0.093425441 0.15648135 -236.01063 0 62600 -236.01063 -236.01063 0.0021271053 0.0069374198 -0.00065865947 0.00010255555 -236.01063 0 62623 -236.01063 -236.01063 0.00067655854 -0.00095696946 0.00083869227 0.0021479528 -236.01063 0 Loop time of 8.5269 on 1 procs for 425 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.010610505 -236.010627895 -236.010627895 Force two-norm initial, final = 0.108688 1.12019e-05 Force max component initial, final = 0.0735114 4.67538e-06 Final line search alpha, max atom move = 1 4.67538e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6659 | 7.6659 | 7.6659 | 0.0 | 89.90 Neigh | 0.11929 | 0.11929 | 0.11929 | 0.0 | 1.40 Comm | 0.20381 | 0.20381 | 0.20381 | 0.0 | 2.39 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.01 Other | | 0.5363 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 62623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62623 -236.01599 -236.01599 -5.3669192 33.938737 -29.724638 -20.314857 -236.01599 0 62700 -236.01601 -236.01601 0.15140264 0.34179878 0.59311644 -0.4807073 -236.01601 0 62800 -236.01601 -236.01601 0.15255959 0.20391657 0.37805528 -0.12429306 -236.01601 0 62900 -236.01601 -236.01601 -0.18655358 -0.18248375 -0.13742117 -0.23975581 -236.01601 0 63000 -236.01601 -236.01601 0.094235218 0.111068 0.076164575 0.095473077 -236.01601 0 63100 -236.01601 -236.01601 0.0011968204 0.0010771692 0.0048369031 -0.0023236112 -236.01601 0 63152 -236.01601 -236.01601 0.0023402295 -0.00086041073 0.0016491546 0.0062319447 -236.01601 0 Loop time of 10.4215 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.015990735 -236.016006747 -236.016006747 Force two-norm initial, final = 0.108256 1.49719e-05 Force max component initial, final = 0.0738714 1.35647e-05 Final line search alpha, max atom move = 1 1.35647e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.458 | 9.458 | 9.458 | 0.0 | 90.75 Neigh | 0.046378 | 0.046378 | 0.046378 | 0.0 | 0.45 Comm | 0.27607 | 0.27607 | 0.27607 | 0.0 | 2.65 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.17 Other | | 0.6229 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 63152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63152 -236.02101 -236.02101 -4.9979945 34.044055 -30.104935 -18.933104 -236.02101 0 63200 -236.02102 -236.02102 0.090928883 0.16871106 -0.11251544 0.21659103 -236.02102 0 63300 -236.02102 -236.02102 -0.092562235 -0.12962987 0.0094817172 -0.15753855 -236.02102 0 63400 -236.02102 -236.02102 0.0068583341 -0.00033189386 0.011972894 0.008934002 -236.02102 0 63500 -236.02102 -236.02102 0.00034825912 0.0049062005 0.0018510683 -0.0057124914 -236.02102 0 63600 -236.02102 -236.02102 5.7203903e-06 -5.4423317e-05 -6.1819235e-06 7.7766411e-05 -236.02102 0 63700 -236.02102 -236.02102 1.3845625e-08 1.1654098e-07 -7.9998964e-08 4.9948626e-09 -236.02102 0 63800 -236.02102 -236.02102 2.2873201e-09 -1.3724915e-10 5.0349235e-09 1.9642858e-09 -236.02102 0 63900 -236.02102 -236.02102 -1.3094631e-09 -1.7814104e-09 -1.1113594e-09 -1.0356195e-09 -236.02102 0 63938 -236.02102 -236.02102 7.1759435e-10 -1.029122e-09 8.1929126e-10 2.3626138e-09 -236.02102 0 Loop time of 15.5236 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.02100812 -236.021022689 -236.021022689 Force two-norm initial, final = 0.10765 6.57929e-12 Force max component initial, final = 0.0740998 5.14248e-12 Final line search alpha, max atom move = 1 5.14248e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.233 | 14.233 | 14.233 | 0.0 | 91.69 Neigh | 0.078954 | 0.078954 | 0.078954 | 0.0 | 0.51 Comm | 0.4852 | 0.4852 | 0.4852 | 0.0 | 3.13 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0026643 | 0.0026643 | 0.0026643 | 0.0 | 0.02 Other | | 0.7229 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 63938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63938 -236.02563 -236.02563 -5.8376117 33.285276 -30.89118 -19.906931 -236.02563 0 64000 -236.02564 -236.02564 0.46284631 0.7900863 0.71182849 -0.11337585 -236.02564 0 64100 -236.02564 -236.02564 -0.052183732 -0.13461468 -0.60087456 0.57893804 -236.02564 0 64200 -236.02564 -236.02564 -0.099523222 -0.32736392 0.11360228 -0.084808019 -236.02564 0 64300 -236.02564 -236.02564 0.02434761 0.010302237 0.025335221 0.037405374 -236.02564 0 64400 -236.02564 -236.02564 -0.021979357 -0.016416996 -0.013299821 -0.036221253 -236.02564 0 64500 -236.02564 -236.02564 1.1915298e-05 2.7046762e-05 8.2909659e-06 4.081662e-07 -236.02564 0 64600 -236.02564 -236.02564 5.8706809e-07 -1.0911575e-06 1.5643258e-06 1.288036e-06 -236.02564 0 64700 -236.02564 -236.02564 -1.437211e-08 -9.336635e-08 -7.5076524e-08 1.2532655e-07 -236.02564 0 64800 -236.02564 -236.02564 4.2709486e-08 7.0224743e-08 9.5476749e-09 4.8356038e-08 -236.02564 0 64828 -236.02564 -236.02564 3.9684944e-09 3.6943269e-09 7.3453801e-09 8.6577614e-10 -236.02564 0 Loop time of 17.5918 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.025628732 -236.025642519 -236.025642519 Force two-norm initial, final = 0.108348 3.09656e-11 Force max component initial, final = 0.0724474 1.59883e-11 Final line search alpha, max atom move = 1 1.59883e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.125 | 16.125 | 16.125 | 0.0 | 91.66 Neigh | 0.059864 | 0.059864 | 0.059864 | 0.0 | 0.34 Comm | 0.36735 | 0.36735 | 0.36735 | 0.0 | 2.09 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.003052 | 0.003052 | 0.003052 | 0.0 | 0.02 Other | | 1.036 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 64828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64828 -236.02982 -236.02982 -3.5577371 34.828853 -30.618879 -14.883185 -236.02982 0 64900 -236.02983 -236.02983 -0.032413686 0.1218847 -0.38748616 0.1683604 -236.02983 0 65000 -236.02983 -236.02983 0.053608985 0.082563268 0.018049306 0.060214382 -236.02983 0 65100 -236.02983 -236.02983 0.079263701 0.031466157 0.15733295 0.048991996 -236.02983 0 65200 -236.02983 -236.02983 -0.00020549295 -0.0006133829 0.0044463897 -0.0044494856 -236.02983 0 65300 -236.02983 -236.02983 -9.8773483e-06 -1.0806e-05 -1.3280074e-05 -5.5459708e-06 -236.02983 0 65400 -236.02983 -236.02983 -2.5929892e-07 -7.7018994e-07 -4.1325257e-08 3.3618431e-08 -236.02983 0 65435 -236.02983 -236.02983 1.7547806e-09 -1.2241334e-09 1.6477286e-09 4.8407468e-09 -236.02983 0 Loop time of 12.0042 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.029821813 -236.029833145 -236.029833145 Force two-norm initial, final = 0.106354 3.07599e-11 Force max component initial, final = 0.075806 1.05361e-11 Final line search alpha, max atom move = 1 1.05361e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 91.73 Neigh | 0.062578 | 0.062578 | 0.062578 | 0.0 | 0.52 Comm | 0.26259 | 0.26259 | 0.26259 | 0.0 | 2.19 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 0.02 Other | | 0.6653 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 65435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65435 -236.03355 -236.03355 -3.2992781 34.097441 -31.044365 -12.950911 -236.03355 0 65500 -236.03356 -236.03356 1.0937304 0.66597875 1.2892937 1.3259188 -236.03356 0 65600 -236.03356 -236.03356 -0.59424706 -1.0858617 -0.75280675 0.05592732 -236.03356 0 65700 -236.03356 -236.03356 0.21526277 0.091873764 0.19974913 0.35416542 -236.03356 0 65800 -236.03356 -236.03356 -0.012354231 -0.0088022466 -0.021329254 -0.0069311924 -236.03356 0 65900 -236.03356 -236.03356 -0.019615452 -0.047473425 -0.0087784057 -0.0025945246 -236.03356 0 65959 -236.03356 -236.03356 -0.001332182 -0.0014247711 0.0029916153 -0.0055633902 -236.03356 0 Loop time of 10.3468 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.033547808 -236.033557882 -236.033557882 Force two-norm initial, final = 0.104535 1.5916e-05 Force max component initial, final = 0.0742135 1.21089e-05 Final line search alpha, max atom move = 1 1.21089e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.54 | 9.54 | 9.54 | 0.0 | 92.20 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 0.20 Comm | 0.17791 | 0.17791 | 0.17791 | 0.0 | 1.72 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.02 Other | | 0.6065 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65959 -236.03677 -236.03677 -2.7990833 33.939537 -31.274086 -11.062701 -236.03677 0 66000 -236.03678 -236.03678 0.61416457 -0.15968729 0.95767158 1.0445094 -236.03678 0 66100 -236.03678 -236.03678 -0.16466747 0.15339957 -0.17606199 -0.47134 -236.03678 0 66200 -236.03678 -236.03678 -0.12552496 -0.31474079 -0.0420742 -0.019759903 -236.03678 0 66300 -236.03678 -236.03678 -0.11007835 0.058570205 -0.31308684 -0.07571841 -236.03678 0 66400 -236.03678 -236.03678 -0.030865068 -0.034293778 0.036997507 -0.095298933 -236.03678 0 66500 -236.03678 -236.03678 0.0021280255 -0.0060816753 0.0092519758 0.0032137761 -236.03678 0 66600 -236.03678 -236.03678 0.014466524 0.026227834 -0.013896802 0.031068541 -236.03678 0 66700 -236.03678 -236.03678 -0.00089428962 -2.20331e-05 -0.0019646819 -0.00069615386 -236.03678 0 66800 -236.03678 -236.03678 -4.9948584e-06 -2.1487692e-05 1.2055279e-05 -5.5521617e-06 -236.03678 0 66900 -236.03678 -236.03678 -1.2090982e-08 -1.4302375e-08 -1.5968281e-08 -6.0022886e-09 -236.03678 0 67000 -236.03678 -236.03678 -2.952762e-09 -6.3107466e-09 4.1959304e-09 -6.7434697e-09 -236.03678 0 67013 -236.03678 -236.03678 2.0496253e-09 3.3975737e-09 2.5552534e-09 1.9604868e-10 -236.03678 0 Loop time of 20.7118 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.036771673 -236.036780322 -236.036780322 Force two-norm initial, final = 0.103517 1.14073e-11 Force max component initial, final = 0.0738692 7.39429e-12 Final line search alpha, max atom move = 1 7.39429e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.156 | 19.156 | 19.156 | 0.0 | 92.49 Neigh | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.11 Comm | 0.28661 | 0.28661 | 0.28661 | 0.0 | 1.38 Output | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.00 Modify | 0.019841 | 0.019841 | 0.019841 | 0.0 | 0.10 Other | | 1.227 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67013 -236.03946 -236.03946 -2.6724886 33.574787 -31.467857 -10.124396 -236.03946 0 67100 -236.03947 -236.03947 0.0027311768 0.026663948 0.030430844 -0.048901262 -236.03947 0 67200 -236.03947 -236.03947 0.0019194939 0.018917855 -0.00057401831 -0.012585355 -236.03947 0 67210 -236.03947 -236.03947 -0.027956764 -0.066948644 -0.012454946 -0.0044667016 -236.03947 0 Loop time of 3.89986 on 1 procs for 197 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.039457673 -236.03946517 -236.03946517 Force two-norm initial, final = 0.102713 0.00016894 Force max component initial, final = 0.0730748 0.000145703 Final line search alpha, max atom move = 1 0.000145703 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6046 | 3.6046 | 3.6046 | 0.0 | 92.43 Neigh | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.97 Comm | 0.049239 | 0.049239 | 0.049239 | 0.0 | 1.26 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02 Other | | 0.2072 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 67210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67210 -236.04157 -236.04157 -2.1307488 33.21394 -31.633058 -7.9731288 -236.04157 0 67300 -236.04158 -236.04158 -0.047330191 -0.08618331 -0.037060383 -0.018746881 -236.04158 0 67400 -236.04158 -236.04158 0.18493952 0.29110935 0.22236331 0.04134591 -236.04158 0 67500 -236.04158 -236.04158 -0.0011869953 0.014373413 0.0042071484 -0.022141547 -236.04158 0 67600 -236.04158 -236.04158 -0.0023104725 -0.0024916248 -0.0023359857 -0.002103807 -236.04158 0 67700 -236.04158 -236.04158 -0.00014583964 -0.00016760391 -0.00015164116 -0.00011827386 -236.04158 0 67800 -236.04158 -236.04158 5.3605177e-09 -1.4022217e-07 4.5941736e-08 1.1036198e-07 -236.04158 0 67900 -236.04158 -236.04158 -4.6344718e-08 -6.7730105e-08 -5.0235804e-08 -2.1068244e-08 -236.04158 0 68000 -236.04158 -236.04158 -2.2127874e-09 -3.368467e-09 -6.8697777e-10 -2.5829173e-09 -236.04158 0 68048 -236.04158 -236.04158 -1.6656579e-09 -4.6150932e-09 -8.2256476e-11 -2.9962415e-10 -236.04158 0 Loop time of 16.4794 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.041572702 -236.04157904 -236.04157904 Force two-norm initial, final = 0.101438 1.09653e-11 Force max component initial, final = 0.072289 1.00439e-11 Final line search alpha, max atom move = 1 1.00439e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.239 | 15.239 | 15.239 | 0.0 | 92.47 Neigh | 0.042089 | 0.042089 | 0.042089 | 0.0 | 0.26 Comm | 0.35078 | 0.35078 | 0.35078 | 0.0 | 2.13 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0028372 | 0.0028372 | 0.0028372 | 0.0 | 0.02 Other | | 0.8447 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 68048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68048 -236.04308 -236.04308 -1.5015571 32.915495 -31.730224 -5.6899423 -236.04308 0 68100 -236.04309 -236.04309 -0.15448952 -0.14764954 -0.11751622 -0.19830281 -236.04309 0 68200 -236.04309 -236.04309 -0.031231956 -0.073044021 0.053716499 -0.074368347 -236.04309 0 68300 -236.04309 -236.04309 -0.022416764 -0.10247661 0.021691187 0.01353513 -236.04309 0 68400 -236.04309 -236.04309 -0.096547283 -0.19623519 -0.0031109078 -0.090295751 -236.04309 0 68500 -236.04309 -236.04309 -0.0019573877 -0.0052860151 0.010894734 -0.011480882 -236.04309 0 68600 -236.04309 -236.04309 0.0027391877 0.0090358449 -0.0059238997 0.0051056179 -236.04309 0 68700 -236.04309 -236.04309 -0.010077478 -0.01070068 -0.0024591107 -0.017072643 -236.04309 0 68800 -236.04309 -236.04309 0.00036578835 -5.2159853e-06 3.7397619e-05 0.0010651834 -236.04309 0 68900 -236.04309 -236.04309 -0.00082635869 0.00037701726 -0.001558062 -0.0012980313 -236.04309 0 69000 -236.04309 -236.04309 0.00025555328 0.00022962506 5.508235e-05 0.00048195242 -236.04309 0 69100 -236.04309 -236.04309 -1.894381e-05 -2.4724445e-05 -1.627652e-05 -1.5830464e-05 -236.04309 0 69200 -236.04309 -236.04309 -1.3777624e-08 -8.5531578e-09 -4.917995e-09 -2.786172e-08 -236.04309 0 69225 -236.04309 -236.04309 2.0012683e-08 6.9827825e-09 4.7190848e-09 4.8336181e-08 -236.04309 0 Loop time of 23.1017 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.043084109 -236.043089621 -236.043089621 Force two-norm initial, final = 0.100344 1.0817e-10 Force max component initial, final = 0.0716391 1.05202e-10 Final line search alpha, max atom move = 1 1.05202e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 92.43 Neigh | 0.035381 | 0.035381 | 0.035381 | 0.0 | 0.15 Comm | 0.54496 | 0.54496 | 0.54496 | 0.0 | 2.36 Output | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.00 Modify | 0.003988 | 0.003988 | 0.003988 | 0.0 | 0.02 Other | | 1.165 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 69225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69225 -236.04396 -236.04396 -0.87012381 32.480688 -31.798346 -3.2927137 -236.04396 0 69300 -236.04397 -236.04397 0.2002632 0.33003342 0.21380109 0.056955088 -236.04397 0 69400 -236.04397 -236.04397 -0.058709512 0.090565792 -0.090216136 -0.17647819 -236.04397 0 69500 -236.04397 -236.04397 -0.0084623617 1.5151301e-05 0.039780318 -0.065182555 -236.04397 0 69600 -236.04397 -236.04397 0.0058221288 0.005913535 0.0057208026 0.0058320488 -236.04397 0 69700 -236.04397 -236.04397 5.8611038e-06 6.8185622e-06 5.1080352e-06 5.656714e-06 -236.04397 0 69800 -236.04397 -236.04397 -1.4134646e-08 -6.4991359e-09 2.6610301e-09 -3.8565833e-08 -236.04397 0 69900 -236.04397 -236.04397 -5.8415599e-09 -8.5216362e-09 -6.1232144e-09 -2.879829e-09 -236.04397 0 70000 -236.04397 -236.04397 2.2500829e-09 3.0970323e-09 4.3801982e-09 -7.2698183e-10 -236.04397 0 70024 -236.04397 -236.04397 -7.4590967e-10 1.0720547e-09 -2.2238336e-09 -1.0859501e-09 -236.04397 0 Loop time of 15.7533 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 = -236.043960972 -236.043965859 -236.043965859 Force two-norm initial, final = 0.099232 6.10216e-12 Force max component initial, final = 0.0706925 4.84032e-12 Final line search alpha, max atom move = 1 4.84032e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.337 | 14.337 | 14.337 | 0.0 | 91.01 Neigh | 0.002773 | 0.002773 | 0.002773 | 0.0 | 0.02 Comm | 0.42883 | 0.42883 | 0.42883 | 0.0 | 2.72 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0027802 | 0.0027802 | 0.0027802 | 0.0 | 0.02 Other | | 0.9816 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 70024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70024 -236.04417 -236.04417 -0.20979167 31.975703 -31.823754 -0.78132437 -236.04417 0 70100 -236.04418 -236.04418 0.022793442 0.10562366 0.1874783 -0.22472163 -236.04418 0 70200 -236.04418 -236.04418 -0.16722703 -0.155772 -0.12176683 -0.22414227 -236.04418 0 70300 -236.04418 -236.04418 0.12713403 0.1646397 0.27214069 -0.055378312 -236.04418 0 70400 -236.04418 -236.04418 -0.028584806 -0.053812578 -0.066122461 0.03418062 -236.04418 0 70500 -236.04418 -236.04418 0.0057301567 0.011206602 0.0066376691 -0.0006538007 -236.04418 0 70600 -236.04418 -236.04418 0.085061523 0.069442679 0.13420435 0.051537539 -236.04418 0 70657 -236.04418 -236.04418 -0.0030542222 -0.0019112571 -0.0044500833 -0.0028013261 -236.04418 0 Loop time of 12.4842 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -236.04417358 -236.044178156 -236.044178156 Force two-norm initial, final = 0.0982317 1.36882e-05 Force max component initial, final = 0.0695933 9.6859e-06 Final line search alpha, max atom move = 0.5 4.84295e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 92.10 Neigh | 0.002738 | 0.002738 | 0.002738 | 0.0 | 0.02 Comm | 0.25205 | 0.25205 | 0.25205 | 0.0 | 2.02 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0022414 | 0.0022414 | 0.0022414 | 0.0 | 0.02 Other | | 0.7291 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 70657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70657 -236.04383 -236.04383 0.13877764 -32.121878 31.379486 1.158725 -236.04383 0 70700 -236.04384 -236.04384 0.21014043 0.41778573 0.85023534 -0.63759977 -236.04384 0 70800 -236.04384 -236.04384 -0.0094944404 -0.14096386 0.13306617 -0.020585633 -236.04384 0 70900 -236.04384 -236.04384 -0.19439334 -0.18174004 -0.12034158 -0.28109839 -236.04384 0 71000 -236.04384 -236.04384 0.043328931 -0.033490319 0.013484393 0.14999272 -236.04384 0 71100 -236.04384 -236.04384 -0.0035441491 -0.0056643486 -0.008422449 0.0034543504 -236.04384 0 71200 -236.04384 -236.04384 0.0023110096 0.0053107892 0.0038990637 -0.0022768241 -236.04384 0 71300 -236.04384 -236.04384 -0.0004044428 -0.00046377262 -0.00075061093 1.0551314e-06 -236.04384 0 71400 -236.04384 -236.04384 -5.1953626e-06 -5.1751023e-06 -6.133926e-06 -4.2770597e-06 -236.04384 0 71423 -236.04384 -236.04384 -6.160124e-07 -7.092297e-07 -5.2318577e-07 -6.1562173e-07 -236.04384 0 Loop time of 15.0458 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.043833499 -236.043838181 -236.043838181 Force two-norm initial, final = 0.0977987 2.66371e-09 Force max component initial, final = 0.0699113 1.54369e-09 Final line search alpha, max atom move = 1 1.54369e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.766 | 13.766 | 13.766 | 0.0 | 91.50 Neigh | 0.0027578 | 0.0027578 | 0.0027578 | 0.0 | 0.02 Comm | 0.41792 | 0.41792 | 0.41792 | 0.0 | 2.78 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0025954 | 0.0025954 | 0.0025954 | 0.0 | 0.02 Other | | 0.8556 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 71423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71423 -236.04284 -236.04284 1.0041043 -32.60859 31.831302 3.7896003 -236.04284 0 71500 -236.04284 -236.04284 0.0031737739 0.0073232818 0.024540616 -0.022342576 -236.04284 0 71600 -236.04284 -236.04284 0.054360173 0.040802653 0.14577036 -0.023492496 -236.04284 0 71700 -236.04284 -236.04284 6.3668527e-05 0.00056089613 -0.00020116786 -0.00016872269 -236.04284 0 71800 -236.04284 -236.04284 5.0411334e-07 1.4482384e-06 7.0883968e-07 -6.4473806e-07 -236.04284 0 71900 -236.04284 -236.04284 4.8668134e-09 -1.7288952e-08 3.5819257e-08 -3.9298646e-09 -236.04284 0 72000 -236.04284 -236.04284 7.977811e-09 4.7459896e-08 -2.2062601e-08 -1.4638617e-09 -236.04284 0 72100 -236.04284 -236.04284 -3.8319135e-09 -1.0146497e-09 -7.8561683e-09 -2.6249226e-09 -236.04284 0 72176 -236.04284 -236.04284 2.1792959e-10 8.9230045e-11 3.381432e-10 2.2641553e-10 -236.04284 0 Loop time of 14.7696 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.042835234 -236.042840223 -236.042840223 Force two-norm initial, final = 0.0995687 1.24713e-12 Force max component initial, final = 0.0709707 7.35909e-13 Final line search alpha, max atom move = 1 7.35909e-13 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.687 | 13.687 | 13.687 | 0.0 | 92.67 Neigh | 0.019009 | 0.019009 | 0.019009 | 0.0 | 0.13 Comm | 0.20876 | 0.20876 | 0.20876 | 0.0 | 1.41 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0024774 | 0.0024774 | 0.0024774 | 0.0 | 0.02 Other | | 0.8522 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 72176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72176 -236.04121 -236.04121 1.424565 -33.320973 31.565088 6.0295803 -236.04121 0 72200 -236.04121 -236.04121 0.13685507 -0.36691707 0.98484972 -0.20736744 -236.04121 0 72300 -236.04121 -236.04121 -0.018572137 -0.13891706 0.23665636 -0.15345571 -236.04121 0 72400 -236.04121 -236.04121 0.032962726 0.111641 -0.098329061 0.085576235 -236.04121 0 72500 -236.04121 -236.04121 0.0374616 0.0045678787 0.0825809 0.02523602 -236.04121 0 72600 -236.04121 -236.04121 -0.0082625775 -0.019901411 -0.022500868 0.017614547 -236.04121 0 72618 -236.04121 -236.04121 0.0044579012 -5.0879658e-05 0.0012511288 0.012173454 -236.04121 0 Loop time of 8.72067 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.041209092 -236.041214767 -236.041214767 Force two-norm initial, final = 0.100832 4.22254e-05 Force max component initial, final = 0.0725213 2.64948e-05 Final line search alpha, max atom move = 1 2.64948e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9744 | 7.9744 | 7.9744 | 0.0 | 91.44 Neigh | 0.038163 | 0.038163 | 0.038163 | 0.0 | 0.44 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 1.36 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.02 Other | | 0.588 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 72618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72618 -236.03899 -236.03899 1.6125936 -33.467528 31.513885 6.7914245 -236.03899 0 72700 -236.03899 -236.03899 0.050041572 -0.035569253 0.20374298 -0.018049011 -236.03899 0 72800 -236.03899 -236.03899 0.046060275 -0.013168413 -0.035194978 0.18654422 -236.03899 0 72900 -236.03899 -236.03899 0.028561674 0.090395901 0.00027175434 -0.0049826335 -236.03899 0 73000 -236.03899 -236.03899 -0.0019908659 0.0030738577 -0.016496638 0.0074501827 -236.03899 0 73100 -236.03899 -236.03899 -0.0014820517 -0.0029611473 -0.0067458783 0.0052608704 -236.03899 0 73200 -236.03899 -236.03899 -0.0029368579 0.0018636303 0.0013688574 -0.012043061 -236.03899 0 73300 -236.03899 -236.03899 -0.0035736087 0.0010958401 0.00089482442 -0.01271149 -236.03899 0 73400 -236.03899 -236.03899 0.0030538527 -0.00025284362 0.00075471318 0.0086596884 -236.03899 0 73500 -236.03899 -236.03899 1.2993616e-06 6.2154618e-06 -4.3654833e-06 2.0481064e-06 -236.03899 0 73600 -236.03899 -236.03899 -8.1660008e-08 -1.4410951e-07 -3.0587947e-08 -7.0282568e-08 -236.03899 0 73700 -236.03899 -236.03899 1.3671626e-09 3.0050931e-09 4.9896037e-09 -3.8932089e-09 -236.03899 0 73738 -236.03899 -236.03899 2.9049298e-09 4.9521151e-09 5.1558462e-09 -1.3931721e-09 -236.03899 0 Loop time of 22.1443 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.03898689 -236.038993409 -236.038993409 Force two-norm initial, final = 0.10126 1.60343e-11 Force max component initial, final = 0.0728405 1.12209e-11 Final line search alpha, max atom move = 1 1.12209e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.389 | 20.389 | 20.389 | 0.0 | 92.07 Neigh | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.17 Comm | 0.4967 | 0.4967 | 0.4967 | 0.0 | 2.24 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.0040104 | 0.0040104 | 0.0040104 | 0.0 | 0.02 Other | | 1.216 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 73738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73738 -236.0362 -236.0362 2.7869183 -33.304566 31.522459 10.142862 -236.0362 0 73800 -236.03621 -236.03621 0.22811274 0.45101779 0.14765895 0.085661471 -236.03621 0 73900 -236.03621 -236.03621 -0.00052546884 0.060055932 -0.037223411 -0.024408928 -236.03621 0 74000 -236.03621 -236.03621 -0.013098789 0.074973069 0.081212054 -0.19548149 -236.03621 0 74100 -236.03621 -236.03621 0.0010324474 0.0025476079 0.055053722 -0.054503988 -236.03621 0 74200 -236.03621 -236.03621 0.0010863799 0.0015950721 0.001297002 0.00036706572 -236.03621 0 74300 -236.03621 -236.03621 -5.4789172e-07 3.4919465e-06 -5.6171914e-06 4.8156972e-07 -236.03621 0 74400 -236.03621 -236.03621 7.6883796e-10 -1.4058257e-09 5.2159167e-10 3.1907479e-09 -236.03621 0 74418 -236.03621 -236.03621 -2.4404302e-09 3.6319139e-09 -2.7082978e-09 -8.2449067e-09 -236.03621 0 Loop time of 13.4427 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.036202772 -236.03621044 -236.03621044 Force two-norm initial, final = 0.102396 2.24676e-11 Force max component initial, final = 0.0724862 1.79446e-11 Final line search alpha, max atom move = 1 1.79446e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.361 | 12.361 | 12.361 | 0.0 | 91.95 Neigh | 0.038055 | 0.038055 | 0.038055 | 0.0 | 0.28 Comm | 0.21559 | 0.21559 | 0.21559 | 0.0 | 1.60 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.02 Other | | 0.8254 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 74418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74418 -236.03289 -236.03289 3.2176282 -33.975798 31.336449 12.292233 -236.03289 0 74500 -236.0329 -236.0329 -0.053955002 0.073692175 -0.024863402 -0.21069378 -236.0329 0 74600 -236.0329 -236.0329 -0.083280941 -0.072665461 -0.11951178 -0.057665578 -236.0329 0 74700 -236.0329 -236.0329 -0.004468836 -0.0033195122 0.0017091352 -0.011796131 -236.0329 0 74800 -236.0329 -236.0329 0.0009973076 0.00027594002 -0.00099318399 0.0037091668 -236.0329 0 74900 -236.0329 -236.0329 4.4424683e-06 2.3834812e-06 3.8251183e-06 7.1188054e-06 -236.0329 0 74945 -236.0329 -236.0329 1.0378611e-07 -1.1969719e-07 2.8447633e-07 1.4657917e-07 -236.0329 0 Loop time of 10.4067 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.032887784 -236.032896801 -236.032896801 Force two-norm initial, final = 0.10433 8.8605e-10 Force max component initial, final = 0.0739476 6.19127e-10 Final line search alpha, max atom move = 1 6.19127e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.545 | 9.545 | 9.545 | 0.0 | 91.72 Neigh | 0.040837 | 0.040837 | 0.040837 | 0.0 | 0.39 Comm | 0.25603 | 0.25603 | 0.25603 | 0.0 | 2.46 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.02 Other | | 0.5627 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 74945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74945 -236.02908 -236.02908 3.821376 -34.096395 31.109497 14.451026 -236.02908 0 75000 -236.02909 -236.02909 -0.046655324 -0.0030078758 -0.013225832 -0.12373226 -236.02909 0 75100 -236.02909 -236.02909 -0.033485068 0.010936512 -0.049340036 -0.062051681 -236.02909 0 75200 -236.02909 -236.02909 -0.10573585 -0.16146232 -0.074439191 -0.081306031 -236.02909 0 75300 -236.02909 -236.02909 0.27701632 0.2026844 0.29427301 0.33409155 -236.02909 0 75400 -236.02909 -236.02909 0.01658082 0.027233717 -0.0051835072 0.027692248 -236.02909 0 75500 -236.02909 -236.02909 0.00027669068 -0.00021467336 0.00049668297 0.00054806244 -236.02909 0 75600 -236.02909 -236.02909 4.5911341e-07 1.7425028e-06 6.3439029e-07 -9.9955288e-07 -236.02909 0 75700 -236.02909 -236.02909 -2.1606314e-09 -1.4283161e-09 -3.5091697e-09 -1.5444085e-09 -236.02909 0 75800 -236.02909 -236.02909 2.1317059e-08 3.8379676e-08 1.4113035e-09 2.4160197e-08 -236.02909 0 75900 -236.02909 -236.02909 1.442543e-08 1.7752965e-08 1.7261783e-08 8.2615424e-09 -236.02909 0 75996 -236.02909 -236.02909 2.7163897e-09 2.5634688e-09 1.8723896e-09 3.7133107e-09 -236.02909 0 Loop time of 20.742 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.029076213 -236.029086671 -236.029086671 Force two-norm initial, final = 0.105569 1.12198e-11 Force max component initial, final = 0.0742106 8.08193e-12 Final line search alpha, max atom move = 1 8.08193e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.061 | 19.061 | 19.061 | 0.0 | 91.89 Neigh | 0.057232 | 0.057232 | 0.057232 | 0.0 | 0.28 Comm | 0.36861 | 0.36861 | 0.36861 | 0.0 | 1.78 Output | 0.020918 | 0.020918 | 0.020918 | 0.0 | 0.10 Modify | 0.036026 | 0.036026 | 0.036026 | 0.0 | 0.17 Other | | 1.198 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75996 -236.0248 -236.0248 4.8027775 -33.714589 30.957631 17.165291 -236.0248 0 76000 -236.02481 -236.02481 -1.5033695 -17.103325 15.757304 -3.1640875 -236.02481 0 76100 -236.02482 -236.02482 -0.088902548 0.0323015 -0.0070939328 -0.29191521 -236.02482 0 76200 -236.02482 -236.02482 -0.027482169 0.20583576 0.02537063 -0.3136529 -236.02482 0 76300 -236.02482 -236.02482 0.14757425 0.17552416 0.15948107 0.10771753 -236.02482 0 76400 -236.02482 -236.02482 -0.12518453 -0.11941123 -0.011778861 -0.24436349 -236.02482 0 76500 -236.02482 -236.02482 -0.026354394 -0.030151712 0.0061851987 -0.055096668 -236.02482 0 76577 -236.02482 -236.02482 0.005705378 -0.0014413631 0.0087475364 0.0098099606 -236.02482 0 Loop time of 11.4648 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.024803217 -236.024815371 -236.024815371 Force two-norm initial, final = 0.106771 3.44555e-05 Force max component initial, final = 0.0733802 2.13513e-05 Final line search alpha, max atom move = 1 2.13513e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.566 | 10.566 | 10.566 | 0.0 | 92.16 Neigh | 0.040912 | 0.040912 | 0.040912 | 0.0 | 0.36 Comm | 0.26049 | 0.26049 | 0.26049 | 0.0 | 2.27 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0020046 | 0.0020046 | 0.0020046 | 0.0 | 0.02 Other | | 0.5952 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76577 -236.02011 -236.02011 4.5140514 -34.575562 30.35961 17.758106 -236.02011 0 76600 -236.02012 -236.02012 1.6746224 3.2484765 3.4405095 -1.6651188 -236.02012 0 76700 -236.02012 -236.02012 0.38007751 0.73848422 0.32407947 0.077668855 -236.02012 0 76800 -236.02012 -236.02012 0.14226737 0.34843606 0.23788813 -0.15952207 -236.02012 0 76900 -236.02012 -236.02012 -0.068746348 -0.036697386 0.031838378 -0.20138004 -236.02012 0 77000 -236.02012 -236.02012 0.0018481211 0.0033847107 0.016620585 -0.014460932 -236.02012 0 77100 -236.02012 -236.02012 -0.0002122594 -0.00015820447 3.5423528e-05 -0.00051399725 -236.02012 0 77200 -236.02012 -236.02012 2.0171477e-06 -2.9202416e-06 -3.702535e-05 4.5997035e-05 -236.02012 0 77251 -236.02012 -236.02012 -5.4092264e-06 -1.5931919e-06 -1.158878e-05 -3.0457073e-06 -236.02012 0 Loop time of 13.3212 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.020107089 -236.020120419 -236.020120419 Force two-norm initial, final = 0.107787 2.63905e-08 Force max component initial, final = 0.075255 2.52224e-08 Final line search alpha, max atom move = 1 2.52224e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.168 | 12.168 | 12.168 | 0.0 | 91.34 Neigh | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.79 Comm | 0.36618 | 0.36618 | 0.36618 | 0.0 | 2.75 Output | 0.016628 | 0.016628 | 0.016628 | 0.0 | 0.12 Modify | 0.0021758 | 0.0021758 | 0.0021758 | 0.0 | 0.02 Other | | 0.6637 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77251 -236.01502 -236.01502 5.1087485 -34.161926 30.184995 19.303177 -236.01502 0 77300 -236.01504 -236.01504 -1.1082832 -2.08967 -1.6818781 0.44669846 -236.01504 0 77400 -236.01504 -236.01504 0.026060237 0.028644156 -0.018993398 0.068529952 -236.01504 0 77500 -236.01504 -236.01504 -0.035831809 -0.077514917 -0.020088726 -0.0098917853 -236.01504 0 77591 -236.01504 -236.01504 0.007526032 0.029245552 -0.0047221908 -0.0019452655 -236.01504 0 Loop time of 6.70549 on 1 procs for 340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.015021358 -236.015036266 -236.015036266 Force two-norm initial, final = 0.108261 6.84087e-05 Force max component initial, final = 0.0743555 6.36593e-05 Final line search alpha, max atom move = 1 6.36593e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1457 | 6.1457 | 6.1457 | 0.0 | 91.65 Neigh | 0.059665 | 0.059665 | 0.059665 | 0.0 | 0.89 Comm | 0.16271 | 0.16271 | 0.16271 | 0.0 | 2.43 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.02 Other | | 0.3363 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77591 -236.00958 -236.00958 5.4802863 -34.021728 29.80031 20.662277 -236.00958 0 77600 -236.00959 -236.00959 -6.2660973 -7.6013961 -3.6857926 -7.5111032 -236.00959 0 77700 -236.0096 -236.0096 -0.18247853 -0.25933919 -0.5619384 0.27384202 -236.0096 0 77800 -236.0096 -236.0096 0.082274605 0.033216752 0.088983022 0.12462404 -236.0096 0 77900 -236.0096 -236.0096 0.014259652 0.072084168 0.023338846 -0.052644058 -236.0096 0 78000 -236.0096 -236.0096 0.00097110644 0.013033454 0.0020866001 -0.012206735 -236.0096 0 78100 -236.0096 -236.0096 3.9861914e-05 0.00046573701 -0.00037613183 2.9980555e-05 -236.0096 0 78149 -236.0096 -236.0096 -9.6595412e-07 -1.0329723e-05 -4.3745572e-06 1.1806418e-05 -236.0096 0 Loop time of 10.9804 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 = -236.009579857 -236.009596187 -236.009596187 Force two-norm initial, final = 0.108806 4.14927e-08 Force max component initial, final = 0.0740512 2.56974e-08 Final line search alpha, max atom move = 1 2.56974e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 92.80 Neigh | 0.043575 | 0.043575 | 0.043575 | 0.0 | 0.40 Comm | 0.19697 | 0.19697 | 0.19697 | 0.0 | 1.79 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.02 Other | | 0.5475 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78149 -236.00382 -236.00382 5.8022073 -33.87773 29.390342 21.894009 -236.00382 0 78200 -236.00383 -236.00383 -0.036094662 0.016250633 -0.10551452 -0.019020095 -236.00383 0 78300 -236.00384 -236.00384 0.031710825 0.022773074 0.022418112 0.04994129 -236.00384 0 78400 -236.00384 -236.00384 -0.0019700851 0.0086738124 0.010386843 -0.02497091 -236.00384 0 78500 -236.00384 -236.00384 0.00031853392 0.00027494621 0.00027610684 0.0004045487 -236.00384 0 78567 -236.00384 -236.00384 -2.7273025e-09 2.0631813e-05 -3.1542484e-05 1.090249e-05 -236.00384 0 Loop time of 8.30962 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.003817703 -236.003835417 -236.003835417 Force two-norm initial, final = 0.109274 8.59158e-08 Force max component initial, final = 0.0737387 6.86534e-08 Final line search alpha, max atom move = 1 6.86534e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6008 | 7.6008 | 7.6008 | 0.0 | 91.47 Neigh | 0.10071 | 0.10071 | 0.10071 | 0.0 | 1.21 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 1.71 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.02 Other | | 0.4645 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 78567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78567 -235.99777 -235.99777 6.0972121 -33.643721 28.94209 22.993267 -235.99777 0 78600 -235.99779 -235.99779 1.112881 2.819922 1.2689967 -0.75027578 -235.99779 0 78700 -235.99779 -235.99779 -0.042681657 0.42508021 0.41442222 -0.9675474 -235.99779 0 78800 -235.99779 -235.99779 -0.091888601 0.011173384 -0.094099459 -0.19273973 -235.99779 0 78900 -235.99779 -235.99779 0.080622515 0.16845574 -0.027852055 0.10126386 -235.99779 0 79000 -235.99779 -235.99779 -0.0030852329 -0.0018444001 0.021855941 -0.029267239 -235.99779 0 79100 -235.99779 -235.99779 -0.00086359827 -0.0028705245 0.0050604704 -0.0047807406 -235.99779 0 79200 -235.99779 -235.99779 -7.6384825e-06 -1.5419828e-05 3.067221e-07 -7.8023412e-06 -235.99779 0 79300 -235.99779 -235.99779 1.7777751e-05 1.8040373e-05 1.7920641e-05 1.7372239e-05 -235.99779 0 79374 -235.99779 -235.99779 -1.9041913e-08 -4.5240295e-08 -8.7492187e-09 -3.1362234e-09 -235.99779 0 Loop time of 15.9544 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 = -235.997769918 -235.997788898 -235.997788898 Force two-norm initial, final = 0.109499 1.02921e-10 Force max component initial, final = 0.0732304 9.84792e-11 Final line search alpha, max atom move = 1 9.84792e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 91.58 Neigh | 0.088424 | 0.088424 | 0.088424 | 0.0 | 0.55 Comm | 0.35332 | 0.35332 | 0.35332 | 0.0 | 2.21 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0027103 | 0.0027103 | 0.0027103 | 0.0 | 0.02 Other | | 0.898 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 79374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79374 -235.99147 -235.99147 6.3580853 -33.351091 28.461905 23.963442 -235.99147 0 79400 -235.99149 -235.99149 1.2496641 3.5321255 0.50268383 -0.28581708 -235.99149 0 79500 -235.99149 -235.99149 0.39468175 0.91536401 -0.12414392 0.39282515 -235.99149 0 79600 -235.99149 -235.99149 0.10087994 -0.044293 0.45361132 -0.10667851 -235.99149 0 79700 -235.99149 -235.99149 0.065038775 -0.056981488 0.017366099 0.23473171 -235.99149 0 79800 -235.99149 -235.99149 -0.015011824 -0.019027493 0.0034229133 -0.029430892 -235.99149 0 79900 -235.99149 -235.99149 -0.00054792253 -0.0010892001 -0.00176736 0.0012127925 -235.99149 0 80000 -235.99149 -235.99149 -8.4411916e-06 -5.8518373e-05 -7.301735e-06 4.0496533e-05 -235.99149 0 80100 -235.99149 -235.99149 -1.6272205e-09 2.2881561e-08 -2.2834173e-09 -2.5479805e-08 -235.99149 0 80200 -235.99149 -235.99149 -5.2990667e-09 -2.4307167e-09 6.4003112e-09 -1.9866795e-08 -235.99149 0 80225 -235.99149 -235.99149 -2.2975561e-09 -3.6076809e-10 -3.919398e-09 -2.6125022e-09 -235.99149 0 Loop time of 16.7458 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.991471022 -235.991491147 -235.991491147 Force two-norm initial, final = 0.109524 1.05132e-11 Force max component initial, final = 0.0725944 8.53099e-12 Final line search alpha, max atom move = 1 8.53099e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.538 | 15.538 | 15.538 | 0.0 | 92.79 Neigh | 0.078964 | 0.078964 | 0.078964 | 0.0 | 0.47 Comm | 0.29902 | 0.29902 | 0.29902 | 0.0 | 1.79 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0027118 | 0.0027118 | 0.0027118 | 0.0 | 0.02 Other | | 0.8262 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80225 -235.98496 -235.98496 6.7904273 -32.63865 28.066468 24.943464 -235.98496 0 80300 -235.98498 -235.98498 1.33598 1.519984 0.48632043 2.0016355 -235.98498 0 80400 -235.98498 -235.98498 -0.012708439 -0.046505382 0.028394065 -0.020013999 -235.98498 0 80499 -235.98498 -235.98498 0.0048295045 0.00082050925 -0.0095461091 0.023214113 -235.98498 0 Loop time of 5.46514 on 1 procs for 274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.984955398 -235.984976596 -235.984976596 Force two-norm initial, final = 0.109115 5.49226e-05 Force max component initial, final = 0.0710447 5.05297e-05 Final line search alpha, max atom move = 1 5.05297e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9157 | 4.9157 | 4.9157 | 0.0 | 89.95 Neigh | 0.11696 | 0.11696 | 0.11696 | 0.0 | 2.14 Comm | 0.18677 | 0.18677 | 0.18677 | 0.0 | 3.42 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.02 Other | | 0.2447 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80499 -235.97826 -235.97826 6.7805107 -32.602146 27.399213 25.544465 -235.97826 0 80500 -235.97826 -235.97826 -7.6272707 -8.0913479 -2.7932639 -11.9972 -235.97826 0 80600 -235.97828 -235.97828 0.13137008 -0.27882865 0.64651419 0.026424706 -235.97828 0 80700 -235.97828 -235.97828 -0.14064879 -0.04946883 -0.16459201 -0.20788554 -235.97828 0 80800 -235.97828 -235.97828 0.060587952 0.11303971 0.022840202 0.045883943 -235.97828 0 80899 -235.97828 -235.97828 0.00041725575 0.002228571 -0.0019320507 0.00095524689 -235.97828 0 Loop time of 7.98248 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.978257434 -235.978279415 -235.978279415 Force two-norm initial, final = 0.108964 7.27433e-06 Force max component initial, final = 0.0709664 4.85137e-06 Final line search alpha, max atom move = 1 4.85137e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.252 | 7.252 | 7.252 | 0.0 | 90.85 Neigh | 0.10352 | 0.10352 | 0.10352 | 0.0 | 1.30 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 2.07 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.02 Other | | 0.4604 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80899 -235.97141 -235.97141 6.9375427 -32.144514 26.839683 26.117459 -235.97141 0 80900 -235.97141 -235.97141 -7.6970947 -8.3305573 -2.7543173 -12.006409 -235.97141 0 81000 -235.97143 -235.97143 0.68590378 0.045321727 1.5186035 0.49378611 -235.97143 0 81100 -235.97143 -235.97143 0.0077306789 0.085422928 0.017495869 -0.07972676 -235.97143 0 81200 -235.97143 -235.97143 -0.0036726834 -0.015209642 -0.0037122882 0.0079038801 -235.97143 0 81300 -235.97143 -235.97143 0.00043776537 0.0035066511 0.0016582918 -0.0038516468 -235.97143 0 81355 -235.97143 -235.97143 4.7665633e-09 1.4442577e-07 -3.2192268e-08 -9.7933817e-08 -235.97143 0 Loop time of 9.08665 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.971408164 -235.971430841 -235.971430841 Force two-norm initial, final = 0.108342 5.14601e-09 Force max component initial, final = 0.0699714 1.04066e-09 Final line search alpha, max atom move = 0.5 5.2033e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2464 | 8.2464 | 8.2464 | 0.0 | 90.75 Neigh | 0.15913 | 0.15913 | 0.15913 | 0.0 | 1.75 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 1.15 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.02 Other | | 0.5747 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81355 -235.96444 -235.96444 7.0666946 -31.640332 26.248468 26.591948 -235.96444 0 81400 -235.96446 -235.96446 1.1968179 3.9175197 1.3708473 -1.6979133 -235.96446 0 81500 -235.96446 -235.96446 -0.10187858 0.13044536 -0.24214962 -0.19393146 -235.96446 0 81600 -235.96446 -235.96446 0.0014175544 -0.00050697131 -0.0045523933 0.0093120278 -235.96446 0 81700 -235.96446 -235.96446 5.0279907e-05 -0.00060813922 0.0017741759 -0.0010151969 -235.96446 0 81800 -235.96446 -235.96446 -3.5712887e-09 -6.2006922e-09 3.5482448e-09 -8.0614188e-09 -235.96446 0 81862 -235.96446 -235.96446 1.2909128e-09 4.403901e-09 1.0482763e-09 -1.5794389e-09 -235.96446 0 Loop time of 10.0791 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 = -235.964439419 -235.964462626 -235.964462626 Force two-norm initial, final = 0.10753 1.19772e-11 Force max component initial, final = 0.068875 9.58713e-12 Final line search alpha, max atom move = 1 9.58713e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.09 | 9.09 | 9.09 | 0.0 | 90.19 Neigh | 0.20662 | 0.20662 | 0.20662 | 0.0 | 2.05 Comm | 0.30859 | 0.30859 | 0.30859 | 0.0 | 3.06 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.02 Other | | 0.472 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 81862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81862 -235.95738 -235.95738 7.3694888 -30.780714 25.63079 27.25839 -235.95738 0 81900 -235.9574 -235.9574 1.8408636 0.59931722 3.0623751 1.8608984 -235.9574 0 82000 -235.95741 -235.95741 -0.10423052 0.069666139 -1.4011691 1.0188114 -235.95741 0 82100 -235.95741 -235.95741 -0.20774048 -0.011680223 -0.46259113 -0.1489501 -235.95741 0 82200 -235.95741 -235.95741 -0.052671597 -0.2678174 -0.041490728 0.15129333 -235.95741 0 82300 -235.95741 -235.95741 0.00015856025 -0.001571219 -0.001315609 0.0033625088 -235.95741 0 82385 -235.95741 -235.95741 -4.7557306e-08 1.4753332e-08 -1.3159222e-07 -2.5833033e-08 -235.95741 0 Loop time of 10.3514 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.957382868 -235.957406575 -235.957406575 Force two-norm initial, final = 0.106455 1.00082e-09 Force max component initial, final = 0.0670049 2.8645e-10 Final line search alpha, max atom move = 1 2.8645e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4669 | 9.4669 | 9.4669 | 0.0 | 91.45 Neigh | 0.043511 | 0.043511 | 0.043511 | 0.0 | 0.42 Comm | 0.20741 | 0.20741 | 0.20741 | 0.0 | 2.00 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 0.02 Other | | 0.6315 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82385 -235.95027 -235.95027 7.0239667 -30.681063 24.873516 26.879447 -235.95027 0 82400 -235.95029 -235.95029 -0.10516851 2.2839058 -0.59313218 -2.0062792 -235.95029 0 82500 -235.95029 -235.95029 0.20493543 -0.028128693 0.32874972 0.31418526 -235.95029 0 82600 -235.95029 -235.95029 0.010983853 0.01649717 -0.00035312394 0.016807514 -235.95029 0 82700 -235.95029 -235.95029 0.00011933379 -0.00017692983 0.00027923695 0.00025569424 -235.95029 0 82751 -235.95029 -235.95029 7.1025064e-07 7.8044579e-07 6.8674405e-07 6.6356208e-07 -235.95029 0 Loop time of 7.36918 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 = -235.950268708 -235.95029238 -235.95029238 Force two-norm initial, final = 0.105013 2.07868e-08 Force max component initial, final = 0.0667892 4.43506e-09 Final line search alpha, max atom move = 1 4.43506e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7294 | 6.7294 | 6.7294 | 0.0 | 91.32 Neigh | 0.12788 | 0.12788 | 0.12788 | 0.0 | 1.74 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 1.99 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.017518 | 0.017518 | 0.017518 | 0.0 | 0.24 Other | | 0.3475 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 82751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82751 -235.94313 -235.94313 6.8525261 -30.231436 24.092471 26.696544 -235.94313 0 82800 -235.94315 -235.94315 -0.39187147 -0.15873097 -0.68799935 -0.32888409 -235.94315 0 82900 -235.94315 -235.94315 -0.10061129 -0.33555278 -0.0062598912 0.039978801 -235.94315 0 83000 -235.94315 -235.94315 -0.069140038 -0.25077617 -0.10673412 0.15009018 -235.94315 0 83100 -235.94315 -235.94315 -0.031674058 0.088953641 -0.059252369 -0.12472345 -235.94315 0 83200 -235.94315 -235.94315 -0.0039190056 0.015626694 -0.013180405 -0.014203305 -235.94315 0 83300 -235.94315 -235.94315 -0.00012023784 -0.00022207111 -0.0001404428 1.8003883e-06 -235.94315 0 83400 -235.94315 -235.94315 -1.105698e-05 -8.7494586e-06 -1.2551769e-05 -1.1869712e-05 -235.94315 0 83494 -235.94315 -235.94315 -6.8115235e-07 7.5114825e-07 1.0178645e-06 -3.8124698e-06 -235.94315 0 Loop time of 14.6943 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.943126625 -235.943150057 -235.943150057 Force two-norm initial, final = 0.103307 8.76177e-09 Force max component initial, final = 0.0658115 8.29934e-09 Final line search alpha, max atom move = 1 8.29934e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 92.03 Neigh | 0.15784 | 0.15784 | 0.15784 | 0.0 | 1.07 Comm | 0.24235 | 0.24235 | 0.24235 | 0.0 | 1.65 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.035 | 0.035 | 0.035 | 0.0 | 0.24 Other | | 0.7363 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83494 -235.93598 -235.93598 7.2746154 -29.164675 23.642398 27.346124 -235.93598 0 83500 -235.936 -235.936 -2.4920664 -1.9589617 -0.14348171 -5.3737558 -235.936 0 83600 -235.93601 -235.93601 0.021193859 0.11461216 0.054437253 -0.10546783 -235.93601 0 83700 -235.93601 -235.93601 0.071827058 0.036123726 0.092242742 0.087114707 -235.93601 0 83800 -235.93601 -235.93601 0.0097265219 0.063968584 -0.0072215635 -0.027567455 -235.93601 0 83900 -235.93601 -235.93601 0.00209017 -0.004369193 0.0032949593 0.0073447435 -235.93601 0 84000 -235.93601 -235.93601 7.9319458e-06 2.223873e-05 -8.5015271e-05 8.6572379e-05 -235.93601 0 84100 -235.93601 -235.93601 1.3893678e-08 -1.6558416e-09 1.1770867e-08 3.1566009e-08 -235.93601 0 84163 -235.93601 -235.93601 -6.7148848e-09 -5.4156811e-09 -5.3272071e-09 -9.4017662e-09 -235.93601 0 Loop time of 13.2627 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.935982254 -235.936005868 -235.936005868 Force two-norm initial, final = 0.102166 3.38989e-11 Force max component initial, final = 0.0634903 2.0467e-11 Final line search alpha, max atom move = 1 2.0467e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 92.29 Neigh | 0.088447 | 0.088447 | 0.088447 | 0.0 | 0.67 Comm | 0.24035 | 0.24035 | 0.24035 | 0.0 | 1.81 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.018523 | 0.018523 | 0.018523 | 0.0 | 0.14 Other | | 0.6754 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84163 -235.92886 -235.92886 7.2576226 -28.440156 22.940814 27.27221 -235.92886 0 84200 -235.92888 -235.92888 -1.7744508 -1.2096807 -2.2967241 -1.8169476 -235.92888 0 84300 -235.92889 -235.92889 0.71297049 0.73029421 0.97974483 0.42887244 -235.92889 0 84400 -235.92889 -235.92889 0.041257374 -0.28077657 -0.045886313 0.450435 -235.92889 0 84500 -235.92889 -235.92889 -0.064122772 0.16175198 -0.039230473 -0.31488983 -235.92889 0 84600 -235.92889 -235.92889 -0.010195577 -0.022589 0.080309475 -0.088307205 -235.92889 0 84700 -235.92889 -235.92889 -0.00027066446 -0.00029794099 -0.0017786693 0.0012646169 -235.92889 0 84800 -235.92889 -235.92889 -5.0197424e-05 0.00013930042 -5.2553386e-06 -0.00028463735 -235.92889 0 84900 -235.92889 -235.92889 -0.0012355555 -0.0013004709 -0.001309035 -0.0010971606 -235.92889 0 85000 -235.92889 -235.92889 2.0646706e-09 3.784097e-09 4.4769149e-09 -2.0670001e-09 -235.92889 0 85059 -235.92889 -235.92889 4.2323232e-09 1.6714492e-08 2.0771697e-08 -2.478922e-08 -235.92889 0 Loop time of 17.6563 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 = -235.92886302 -235.928886333 -235.928886333 Force two-norm initial, final = 0.100324 8.07841e-11 Force max component initial, final = 0.0619141 5.39653e-11 Final line search alpha, max atom move = 1 5.39653e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.174 | 16.174 | 16.174 | 0.0 | 91.60 Neigh | 0.065275 | 0.065275 | 0.065275 | 0.0 | 0.37 Comm | 0.47598 | 0.47598 | 0.47598 | 0.0 | 2.70 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.03554 | 0.03554 | 0.03554 | 0.0 | 0.20 Other | | 0.9054 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 85059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85059 -235.92179 -235.92179 7.2141981 -27.678452 22.221611 27.099435 -235.92179 0 85100 -235.92182 -235.92182 -0.12455389 -0.89143946 -0.078898734 0.59667653 -235.92182 0 85200 -235.92182 -235.92182 0.065800512 0.05413246 0.059538795 0.08373028 -235.92182 0 85300 -235.92182 -235.92182 0.00023187945 -0.00022416173 -0.0029445138 0.0038643138 -235.92182 0 85400 -235.92182 -235.92182 -9.130333e-05 -0.00012693013 -0.00017739766 3.0417801e-05 -235.92182 0 85500 -235.92182 -235.92182 1.1228185e-08 -2.5342394e-08 4.2948445e-08 1.6078503e-08 -235.92182 0 85550 -235.92182 -235.92182 -8.2028653e-09 1.1990676e-08 -9.0732522e-09 -2.752602e-08 -235.92182 0 Loop time of 9.77965 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.921794291 -235.921817155 -235.921817155 Force two-norm initial, final = 0.098292 7.07169e-11 Force max component initial, final = 0.060257 5.99243e-11 Final line search alpha, max atom move = 1 5.99243e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8098 | 8.8098 | 8.8098 | 0.0 | 90.08 Neigh | 0.1334 | 0.1334 | 0.1334 | 0.0 | 1.36 Comm | 0.22966 | 0.22966 | 0.22966 | 0.0 | 2.35 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.02 Other | | 0.6048 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85550 -235.9148 -235.9148 6.9367843 -27.353184 21.47297 26.690567 -235.9148 0 85600 -235.91482 -235.91482 -0.098749065 0.150873 -0.60539497 0.15827478 -235.91482 0 85700 -235.91482 -235.91482 -0.11969492 -1.14064 0.1464955 0.63505972 -235.91482 0 85800 -235.91482 -235.91482 -0.073470053 -0.65589372 -0.35602033 0.79150388 -235.91482 0 85900 -235.91482 -235.91482 -0.057846821 -0.054774172 0.020179646 -0.13894594 -235.91482 0 86000 -235.91482 -235.91482 -0.0057104018 -0.010975026 -0.003582824 -0.0025733555 -235.91482 0 86100 -235.91482 -235.91482 -1.1989361e-06 5.6418579e-07 -2.8897072e-06 -1.2712869e-06 -235.91482 0 86151 -235.91482 -235.91482 1.7552236e-07 2.577247e-07 1.150714e-07 1.5377096e-07 -235.91482 0 Loop time of 11.8455 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.914801954 -235.914824165 -235.914824165 Force two-norm initial, final = 0.096502 1.2976e-09 Force max component initial, final = 0.0595499 5.61119e-10 Final line search alpha, max atom move = 1 5.61119e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 90.91 Neigh | 0.099275 | 0.099275 | 0.099275 | 0.0 | 0.84 Comm | 0.20112 | 0.20112 | 0.20112 | 0.0 | 1.70 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.02 Other | | 0.7737 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86151 -235.90791 -235.90791 7.3548986 -25.257529 20.748068 26.574156 -235.90791 0 86200 -235.90793 -235.90793 -1.7791425 0.60384594 -4.1538842 -1.7873893 -235.90793 0 86300 -235.90793 -235.90793 0.15066874 0.22569592 -0.067486024 0.29379632 -235.90793 0 86400 -235.90793 -235.90793 -0.016802702 -0.022607393 -0.023030086 -0.0047706273 -235.90793 0 86500 -235.90793 -235.90793 -0.0067273242 -0.0035569179 -0.018497576 0.0018725209 -235.90793 0 86600 -235.90793 -235.90793 -3.7068267e-05 -0.0001558759 -6.9064969e-05 0.00011373607 -235.90793 0 86700 -235.90793 -235.90793 -5.9684711e-07 -1.0533385e-06 -9.6206074e-08 -6.4099677e-07 -235.90793 0 86751 -235.90793 -235.90793 -1.6272133e-09 7.3228917e-10 -2.5334073e-09 -3.0805218e-09 -235.90793 0 Loop time of 11.853 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.907909847 -235.907931447 -235.907931447 Force two-norm initial, final = 0.0927982 1.86503e-11 Force max component initial, final = 0.0578548 6.70655e-12 Final line search alpha, max atom move = 1 6.70655e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 91.62 Neigh | 0.13863 | 0.13863 | 0.13863 | 0.0 | 1.17 Comm | 0.23397 | 0.23397 | 0.23397 | 0.0 | 1.97 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.034438 | 0.034438 | 0.034438 | 0.0 | 0.29 Other | | 0.5855 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 86751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86751 -235.90114 -235.90114 6.9253777 -25.215589 19.969902 26.02182 -235.90114 0 86800 -235.90116 -235.90116 -0.04695131 -0.3460959 -0.97181104 1.177053 -235.90116 0 86900 -235.90116 -235.90116 -0.017184999 -0.45362232 -0.30650054 0.70856787 -235.90116 0 87000 -235.90116 -235.90116 -0.047267385 0.12918887 -0.12788726 -0.14310377 -235.90116 0 87100 -235.90116 -235.90116 0.037081459 0.037729759 0.2429785 -0.16946388 -235.90116 0 87200 -235.90116 -235.90116 0.012168629 0.0087630685 0.02110844 0.0066343793 -235.90116 0 87300 -235.90116 -235.90116 0.0012788576 0.0033206231 0.00086615797 -0.00035020838 -235.90116 0 87400 -235.90116 -235.90116 3.1342305e-05 5.3999537e-05 -4.3236673e-05 8.326405e-05 -235.90116 0 87500 -235.90116 -235.90116 -4.9584951e-06 -4.8422487e-06 -6.6764084e-06 -3.3568281e-06 -235.90116 0 87564 -235.90116 -235.90116 4.5907822e-09 1.7027271e-08 -1.0249582e-08 6.9946579e-09 -235.90116 0 Loop time of 16.0222 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.90114085 -235.901161591 -235.901161591 Force two-norm initial, final = 0.0911385 4.86304e-11 Force max component initial, final = 0.0566534 3.7073e-11 Final line search alpha, max atom move = 1 3.7073e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.664 | 14.664 | 14.664 | 0.0 | 91.52 Neigh | 0.11548 | 0.11548 | 0.11548 | 0.0 | 0.72 Comm | 0.31676 | 0.31676 | 0.31676 | 0.0 | 1.98 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0026233 | 0.0026233 | 0.0026233 | 0.0 | 0.02 Other | | 0.9227 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87564 -235.89451 -235.89451 6.7867589 -24.325045 19.192176 25.493146 -235.89451 0 87600 -235.89453 -235.89453 2.4303035 5.3340522 1.2516514 0.70520675 -235.89453 0 87700 -235.89453 -235.89453 0.52057631 0.64680794 -0.077421788 0.99234278 -235.89453 0 87800 -235.89453 -235.89453 0.37004088 -0.13960263 0.068551964 1.1811733 -235.89453 0 87900 -235.89453 -235.89453 0.0022913883 0.0098416602 0.0083311797 -0.011298675 -235.89453 0 88000 -235.89453 -235.89453 -5.774701e-05 -5.6929532e-05 9.5580893e-06 -0.00012586959 -235.89453 0 88100 -235.89453 -235.89453 5.2731344e-08 -4.9075765e-07 7.3341131e-07 -8.4459626e-08 -235.89453 0 88200 -235.89453 -235.89453 7.3248759e-10 -2.2031755e-09 4.0349526e-09 3.6568566e-10 -235.89453 0 88254 -235.89453 -235.89453 1.8723791e-09 6.6133046e-09 2.3816329e-09 -3.3778003e-09 -235.89453 0 Loop time of 13.6537 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.894513998 -235.894533815 -235.894533815 Force two-norm initial, final = 0.0884081 1.71251e-11 Force max component initial, final = 0.0555033 1.43992e-11 Final line search alpha, max atom move = 1 1.43992e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.515 | 12.515 | 12.515 | 0.0 | 91.66 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.74 Comm | 0.33511 | 0.33511 | 0.33511 | 0.0 | 2.45 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0023556 | 0.0023556 | 0.0023556 | 0.0 | 0.02 Other | | 0.7007 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88254 -235.88805 -235.88805 6.6241136 -23.481159 18.195779 25.157721 -235.88805 0 88300 -235.88807 -235.88807 -1.5974648 -2.2244746 -2.5138693 -0.054050514 -235.88807 0 88400 -235.88807 -235.88807 -0.096125218 -0.1505925 0.088459234 -0.22624239 -235.88807 0 88500 -235.88807 -235.88807 -0.11711611 -0.14641507 -0.34210182 0.13716856 -235.88807 0 88600 -235.88807 -235.88807 0.0044343898 -0.0048066879 0.0057154033 0.012394454 -235.88807 0 88700 -235.88807 -235.88807 -5.3832808e-05 -4.7095323e-05 -5.3095368e-05 -6.1307734e-05 -235.88807 0 88800 -235.88807 -235.88807 -1.6804863e-07 -1.7921416e-07 -3.6321153e-06 3.3071836e-06 -235.88807 0 88802 -235.88807 -235.88807 -5.1211579e-07 -1.2590398e-06 1.0993e-08 -2.8830062e-07 -235.88807 0 Loop time of 10.8437 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.888050897 -235.88806982 -235.88806982 Force two-norm initial, final = 0.0857842 3.44011e-09 Force max component initial, final = 0.0547739 2.74135e-09 Final line search alpha, max atom move = 1 2.74135e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8718 | 9.8718 | 9.8718 | 0.0 | 91.04 Neigh | 0.095016 | 0.095016 | 0.095016 | 0.0 | 0.88 Comm | 0.19726 | 0.19726 | 0.19726 | 0.0 | 1.82 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.034506 | 0.034506 | 0.034506 | 0.0 | 0.32 Other | | 0.6448 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 88802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88802 -235.88177 -235.88177 6.642516 -21.91344 17.610051 24.230937 -235.88177 0 88900 -235.88179 -235.88179 0.085883062 0.27210681 -0.1548828 0.14042517 -235.88179 0 89000 -235.88179 -235.88179 -0.039219888 -0.078900139 0.090199016 -0.12895854 -235.88179 0 89100 -235.88179 -235.88179 -0.0073557731 -0.0054861953 -0.017470794 0.00088966993 -235.88179 0 89124 -235.88179 -235.88179 -0.013773173 -0.023405694 -0.0029542886 -0.014959538 -235.88179 0 Loop time of 6.46446 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.881773156 -235.881790885 -235.881790885 Force two-norm initial, final = 0.0818312 6.34893e-05 Force max component initial, final = 0.0527569 5.09627e-05 Final line search alpha, max atom move = 1 5.09627e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9 | 5.9 | 5.9 | 0.0 | 91.27 Neigh | 0.11969 | 0.11969 | 0.11969 | 0.0 | 1.85 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 1.70 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.017386 | 0.017386 | 0.017386 | 0.0 | 0.27 Other | | 0.3172 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 89124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89124 -235.8757 -235.8757 6.0167847 -21.833639 16.770405 23.113588 -235.8757 0 89200 -235.87571 -235.87571 -0.80181532 -2.6343379 -0.69594849 0.9248404 -235.87571 0 89300 -235.87571 -235.87571 -0.073233368 -0.16734184 -0.084295809 0.031937544 -235.87571 0 89400 -235.87571 -235.87571 -0.0046266034 -0.011640561 -0.051485559 0.04924631 -235.87571 0 89500 -235.87571 -235.87571 -0.002054318 0.0049040014 0.00042263002 -0.011489585 -235.87571 0 89553 -235.87571 -235.87571 -0.00034202692 -0.00024878214 -0.00048602284 -0.00029127577 -235.87571 0 Loop time of 8.51231 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 = -235.875695331 -235.875711777 -235.875711777 Force two-norm initial, final = 0.0792527 3.19563e-06 Force max component initial, final = 0.050325 1.05821e-06 Final line search alpha, max atom move = 1 1.05821e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7534 | 7.7534 | 7.7534 | 0.0 | 91.08 Neigh | 0.095116 | 0.095116 | 0.095116 | 0.0 | 1.12 Comm | 0.24814 | 0.24814 | 0.24814 | 0.0 | 2.92 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.02 Other | | 0.414 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 89553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89553 -235.86984 -235.86984 5.8082721 -21.002842 15.953127 22.474531 -235.86984 0 89600 -235.86985 -235.86985 0.48821125 0.37649834 0.80803448 0.28010092 -235.86985 0 89700 -235.86985 -235.86985 -0.098463781 -0.058748858 -0.12964201 -0.10700048 -235.86985 0 89800 -235.86985 -235.86985 0.0023556396 -0.020115351 0.089054419 -0.06187215 -235.86985 0 89900 -235.86985 -235.86985 -0.0050080654 -0.0038079493 -0.008384435 -0.0028318118 -235.86985 0 90000 -235.86985 -235.86985 3.2769801e-05 -5.1370817e-05 0.00012021863 2.9461584e-05 -235.86985 0 90075 -235.86985 -235.86985 -1.0205107e-06 4.7966857e-07 6.8365129e-06 -1.0377713e-05 -235.86985 0 Loop time of 10.3244 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.869836135 -235.86985146 -235.86985146 Force two-norm initial, final = 0.0763996 2.71753e-08 Force max component initial, final = 0.0489343 2.25954e-08 Final line search alpha, max atom move = 1 2.25954e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4668 | 9.4668 | 9.4668 | 0.0 | 91.69 Neigh | 0.062552 | 0.062552 | 0.062552 | 0.0 | 0.61 Comm | 0.20741 | 0.20741 | 0.20741 | 0.0 | 2.01 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.02 Other | | 0.5856 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90075 -235.86421 -235.86421 5.673055 -19.673138 14.92938 21.762923 -235.86421 0 90100 -235.86422 -235.86422 0.28103197 -0.33022562 -0.020840901 1.1941624 -235.86422 0 90200 -235.86423 -235.86423 -0.040926307 -0.03706991 -0.06156966 -0.024139351 -235.86423 0 90300 -235.86423 -235.86423 -0.062011579 -0.096345312 -0.0083192832 -0.08137014 -235.86423 0 90400 -235.86423 -235.86423 -0.0028349872 -0.0015838103 -0.014006318 0.0070851665 -235.86423 0 90409 -235.86423 -235.86423 0.00035811143 -0.00065491189 -0.0005564756 0.0022857218 -235.86423 0 Loop time of 6.68711 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.864211549 -235.864225731 -235.864225731 Force two-norm initial, final = 0.0725989 7.1514e-06 Force max component initial, final = 0.0473856 4.97678e-06 Final line search alpha, max atom move = 1 4.97678e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9287 | 5.9287 | 5.9287 | 0.0 | 88.66 Neigh | 0.16033 | 0.16033 | 0.16033 | 0.0 | 2.40 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 2.14 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.02 Other | | 0.4536 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90409 -235.85884 -235.85884 5.5247253 -18.510815 14.298084 20.786906 -235.85884 0 90500 -235.85885 -235.85885 -0.0039438886 -0.32710614 -0.024426544 0.33970102 -235.85885 0 90600 -235.85885 -235.85885 -0.001750172 0.0010564446 0.044322069 -0.05062903 -235.85885 0 90700 -235.85885 -235.85885 -0.0047393275 -0.0044644649 4.7654634e-05 -0.0098011721 -235.85885 0 90800 -235.85885 -235.85885 1.1903838e-06 1.5007282e-05 3.9178572e-06 -1.5353988e-05 -235.85885 0 90900 -235.85885 -235.85885 4.795898e-10 9.2094466e-10 9.3708529e-10 -4.1926055e-10 -235.85885 0 91000 -235.85885 -235.85885 1.9802474e-09 5.1493187e-09 7.444101e-09 -6.6526774e-09 -235.85885 0 91100 -235.85885 -235.85885 2.5570881e-10 1.1650362e-10 7.462484e-11 5.7599797e-10 -235.85885 0 91105 -235.85885 -235.85885 -4.5645148e-10 -2.894981e-10 -4.3677626e-10 -6.4308008e-10 -235.85885 0 Loop time of 13.7752 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.858835152 -235.85884811 -235.85884811 Force two-norm initial, final = 0.069028 2.24577e-12 Force max component initial, final = 0.0452611 1.40022e-12 Final line search alpha, max atom move = 1 1.40022e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.518 | 12.518 | 12.518 | 0.0 | 90.87 Neigh | 0.081593 | 0.081593 | 0.081593 | 0.0 | 0.59 Comm | 0.40489 | 0.40489 | 0.40489 | 0.0 | 2.94 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 0.02 Other | | 0.7678 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 91105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91105 -235.85372 -235.85372 5.259823 -17.462729 13.455988 19.786209 -235.85372 0 91200 -235.85373 -235.85373 -0.37841308 -0.78904869 -0.3260037 -0.020186848 -235.85373 0 91300 -235.85373 -235.85373 0.087283897 0.12725949 0.0047158236 0.12987637 -235.85373 0 91400 -235.85373 -235.85373 0.032406271 -0.010322524 0.086165094 0.021376243 -235.85373 0 91500 -235.85373 -235.85373 -0.012826786 -0.018242259 0.0022772636 -0.022515362 -235.85373 0 91600 -235.85373 -235.85373 0.0058151624 0.00843079 0.0024654379 0.0065492593 -235.85373 0 91700 -235.85373 -235.85373 -0.001703681 -0.0035740302 -0.0014581806 -7.8832194e-05 -235.85373 0 91777 -235.85373 -235.85373 0.00028871997 0.0002777427 0.00026266557 0.00032575165 -235.85373 0 Loop time of 13.3497 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.853719804 -235.853731522 -235.853731522 Force two-norm initial, final = 0.0653563 1.36358e-06 Force max component initial, final = 0.0430828 7.0929e-07 Final line search alpha, max atom move = 1 7.0929e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.299 | 12.299 | 12.299 | 0.0 | 92.13 Neigh | 0.06807 | 0.06807 | 0.06807 | 0.0 | 0.51 Comm | 0.26928 | 0.26928 | 0.26928 | 0.0 | 2.02 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0023386 | 0.0023386 | 0.0023386 | 0.0 | 0.02 Other | | 0.7103 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91777 -235.84888 -235.84888 4.9817232 -16.398766 12.60745 18.736486 -235.84888 0 91800 -235.84889 -235.84889 0.72360452 0.87440204 -0.24120305 1.5376146 -235.84889 0 91900 -235.84889 -235.84889 -0.36172675 -0.85772301 -0.81755049 0.59009326 -235.84889 0 92000 -235.84889 -235.84889 0.025418926 -0.3737193 0.043522881 0.4064532 -235.84889 0 92100 -235.84889 -235.84889 -0.020891228 -0.21178886 -0.045832177 0.19494736 -235.84889 0 92200 -235.84889 -235.84889 0.0020736178 0.0013179113 0.0041402147 0.00076272727 -235.84889 0 92300 -235.84889 -235.84889 1.0543848e-05 2.1928483e-05 1.9278043e-05 -9.5749815e-06 -235.84889 0 92388 -235.84889 -235.84889 -2.7872164e-07 -2.7924423e-06 8.3062136e-06 -6.3499362e-06 -235.84889 0 Loop time of 12.0752 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 = -235.848878387 -235.848888885 -235.848888885 Force two-norm initial, final = 0.0615853 2.3607e-08 Force max component initial, final = 0.0407976 1.80862e-08 Final line search alpha, max atom move = 1 1.80862e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.09 | 11.09 | 11.09 | 0.0 | 91.84 Neigh | 0.081784 | 0.081784 | 0.081784 | 0.0 | 0.68 Comm | 0.26703 | 0.26703 | 0.26703 | 0.0 | 2.21 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0020006 | 0.0020006 | 0.0020006 | 0.0 | 0.02 Other | | 0.6337 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 92388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92388 -235.84432 -235.84432 4.6901886 -15.320434 11.752851 17.638148 -235.84432 0 92400 -235.84433 -235.84433 -0.37826183 -0.16343561 -0.77722871 -0.19412118 -235.84433 0 92500 -235.84433 -235.84433 -0.067240314 -0.17363484 -0.034053472 0.0059673646 -235.84433 0 92600 -235.84433 -235.84433 -0.0095636962 0.0048354126 0.0095904264 -0.043116927 -235.84433 0 92700 -235.84433 -235.84433 0.0028818434 0.012114103 0.0057882029 -0.0092567753 -235.84433 0 92800 -235.84433 -235.84433 -1.9013355e-05 -2.1984472e-05 -9.88414e-05 6.3785808e-05 -235.84433 0 92900 -235.84433 -235.84433 3.8802163e-09 8.8226795e-09 -2.5516458e-09 5.3696153e-09 -235.84433 0 93000 -235.84433 -235.84433 1.2472025e-09 -9.543737e-09 5.1631418e-09 8.1222025e-09 -235.84433 0 93019 -235.84433 -235.84433 -2.7095864e-09 -3.5780692e-09 2.2573865e-09 -6.8080766e-09 -235.84433 0 Loop time of 12.4702 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.844322856 -235.844332157 -235.844332157 Force two-norm initial, final = 0.0577174 1.78338e-11 Force max component initial, final = 0.0384065 1.48243e-11 Final line search alpha, max atom move = 1 1.48243e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.526 | 11.526 | 11.526 | 0.0 | 92.43 Neigh | 0.046305 | 0.046305 | 0.046305 | 0.0 | 0.37 Comm | 0.21588 | 0.21588 | 0.21588 | 0.0 | 1.73 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.02 Other | | 0.6796 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93019 -235.84006 -235.84006 4.3870673 -14.228196 10.893547 16.495851 -235.84006 0 93100 -235.84007 -235.84007 0.033909141 -0.063243182 0.53357396 -0.36860336 -235.84007 0 93200 -235.84007 -235.84007 0.11155004 -0.077103917 0.20841454 0.20333951 -235.84007 0 93300 -235.84007 -235.84007 0.072411458 0.20412142 -0.030446805 0.043559763 -235.84007 0 93400 -235.84007 -235.84007 0.027841795 0.028322744 0.040712026 0.014490614 -235.84007 0 93500 -235.84007 -235.84007 -0.0010364875 -0.0012745583 -0.0027325777 0.00089767341 -235.84007 0 93600 -235.84007 -235.84007 0.00029671184 0.00038147625 0.0009152592 -0.00040659991 -235.84007 0 93700 -235.84007 -235.84007 -7.3339458e-06 -1.0292176e-05 -2.5785843e-05 1.4076181e-05 -235.84007 0 93792 -235.84007 -235.84007 -1.3263762e-10 6.8743022e-09 -7.5509602e-09 2.7874509e-10 -235.84007 0 Loop time of 15.2904 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.840064223 -235.840072361 -235.840072361 Force two-norm initial, final = 0.053761 2.52649e-11 Force max component initial, final = 0.0359196 1.64421e-11 Final line search alpha, max atom move = 1 1.64421e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.979 | 13.979 | 13.979 | 0.0 | 91.42 Neigh | 0.046296 | 0.046296 | 0.046296 | 0.0 | 0.30 Comm | 0.34204 | 0.34204 | 0.34204 | 0.0 | 2.24 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0026758 | 0.0026758 | 0.0026758 | 0.0 | 0.02 Other | | 0.9205 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93792 -235.83611 -235.83611 4.0730351 -13.123589 10.029847 15.312848 -235.83611 0 93800 -235.83612 -235.83612 -0.62736066 -1.1690578 -2.4738047 1.7607806 -235.83612 0 93900 -235.83612 -235.83612 -0.056170817 -0.24887223 -0.13097555 0.21133533 -235.83612 0 94000 -235.83612 -235.83612 -0.056279186 -0.18543559 -0.37885282 0.39545085 -235.83612 0 94100 -235.83612 -235.83612 0.10357869 0.093788328 0.1924191 0.024528643 -235.83612 0 94200 -235.83612 -235.83612 -0.01965335 -0.08493969 0.010025754 0.015953886 -235.83612 0 94300 -235.83612 -235.83612 -0.00018240807 -6.7184864e-05 -0.00067290291 0.00019286357 -235.83612 0 94400 -235.83612 -235.83612 -1.3990043e-06 -1.4951023e-06 -1.9473669e-06 -7.5454371e-07 -235.83612 0 94500 -235.83612 -235.83612 -2.4301528e-08 -3.5292968e-08 -1.2813443e-08 -2.4798175e-08 -235.83612 0 94600 -235.83612 -235.83612 2.8573286e-09 3.2487413e-09 -1.5809755e-10 5.481342e-09 -235.83612 0 94671 -235.83612 -235.83612 4.7510285e-10 3.6956958e-10 5.9288241e-10 4.6285657e-10 -235.83612 0 Loop time of 17.3926 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836112584 -235.836119605 -235.836119605 Force two-norm initial, final = 0.0497232 3.075e-12 Force max component initial, final = 0.033344 1.29101e-12 Final line search alpha, max atom move = 1 1.29101e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.869 | 15.869 | 15.869 | 0.0 | 91.24 Neigh | 0.066717 | 0.066717 | 0.066717 | 0.0 | 0.38 Comm | 0.36687 | 0.36687 | 0.36687 | 0.0 | 2.11 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.019316 | 0.019316 | 0.019316 | 0.0 | 0.11 Other | | 1.071 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94671 -235.83248 -235.83248 3.7490432 -12.007818 9.1622572 14.09269 -235.83248 0 94700 -235.83248 -235.83248 -2.1129292 -1.4954437 -1.0915514 -3.7517924 -235.83248 0 94800 -235.83248 -235.83248 -0.11571231 -0.13021345 -0.14728499 -0.069638478 -235.83248 0 94900 -235.83248 -235.83248 -0.022534816 0.015424957 0.0005076724 -0.083537077 -235.83248 0 95000 -235.83248 -235.83248 0.0075814454 0.011099897 0.013148512 -0.0015040727 -235.83248 0 95100 -235.83248 -235.83248 3.0377486e-09 -3.2448512e-06 -3.3705538e-07 3.5910198e-06 -235.83248 0 95132 -235.83248 -235.83248 1.5831376e-08 -9.5133222e-08 -7.9497599e-09 1.5057711e-07 -235.83248 0 Loop time of 9.08966 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.832477139 -235.8324831 -235.8324831 Force two-norm initial, final = 0.045611 4.85656e-10 Force max component initial, final = 0.0306874 3.27886e-10 Final line search alpha, max atom move = 1 3.27886e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2641 | 8.2641 | 8.2641 | 0.0 | 90.92 Neigh | 0.059918 | 0.059918 | 0.059918 | 0.0 | 0.66 Comm | 0.20516 | 0.20516 | 0.20516 | 0.0 | 2.26 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.02 Other | | 0.5588 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95132 -235.82917 -235.82917 3.4160283 -10.882042 8.2912565 12.83887 -235.82917 0 95200 -235.82917 -235.82917 0.18657406 0.097837088 0.045509444 0.41637566 -235.82917 0 95300 -235.82917 -235.82917 -0.0017019775 0.019770818 -0.12392115 0.099044399 -235.82917 0 95400 -235.82917 -235.82917 0.16140156 0.19497313 0.10674434 0.18248719 -235.82917 0 95500 -235.82917 -235.82917 -0.045789506 0.010179391 -0.038094962 -0.10945295 -235.82917 0 95600 -235.82917 -235.82917 1.0382374e-05 3.4882144e-05 1.638635e-05 -2.0121371e-05 -235.82917 0 95700 -235.82917 -235.82917 1.2731596e-07 6.4096466e-06 -4.1089289e-06 -1.9187698e-06 -235.82917 0 95800 -235.82917 -235.82917 -1.3855291e-09 -4.1826431e-10 -2.4589684e-10 -3.492426e-09 -235.82917 0 95900 -235.82917 -235.82917 -3.3255467e-09 -3.7044431e-09 -6.3607295e-09 8.8532537e-11 -235.82917 0 95982 -235.82917 -235.82917 2.878509e-09 3.3687087e-09 2.4193578e-09 2.8474606e-09 -235.82917 0 Loop time of 16.6817 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 = -235.829166214 -235.829171183 -235.829171183 Force two-norm initial, final = 0.0414315 1.1025e-11 Force max component initial, final = 0.0279574 7.33575e-12 Final line search alpha, max atom move = 1 7.33575e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.355 | 15.355 | 15.355 | 0.0 | 92.05 Neigh | 0.080191 | 0.080191 | 0.080191 | 0.0 | 0.48 Comm | 0.26481 | 0.26481 | 0.26481 | 0.0 | 1.59 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.002641 | 0.002641 | 0.002641 | 0.0 | 0.02 Other | | 0.9782 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95982 -235.82619 -235.82619 2.8678467 -10.040459 7.4043303 11.239669 -235.82619 0 96000 -235.82619 -235.82619 0.47257524 0.081607161 1.028488 0.30763054 -235.82619 0 96100 -235.82619 -235.82619 0.0040834907 0.0014576315 -0.0053351856 0.016128026 -235.82619 0 96198 -235.82619 -235.82619 0.01324279 0.022096835 0.0055381861 0.012093349 -235.82619 0 Loop time of 4.28396 on 1 procs for 216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.826187848 -235.826191821 -235.826191821 Force two-norm initial, final = 0.0370859 5.62747e-05 Force max component initial, final = 0.0244753 4.81187e-05 Final line search alpha, max atom move = 1 4.81187e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8955 | 3.8955 | 3.8955 | 0.0 | 90.93 Neigh | 0.040902 | 0.040902 | 0.040902 | 0.0 | 0.95 Comm | 0.13602 | 0.13602 | 0.13602 | 0.0 | 3.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.02 Other | | 0.2107 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96198 -235.82355 -235.82355 2.7367362 -8.5867941 6.5462931 10.25071 -235.82355 0 96200 -235.82355 -235.82355 0.63256345 1.5991629 0.89291824 -0.59439083 -235.82355 0 96300 -235.82355 -235.82355 0.027299342 0.07955712 -0.093147212 0.095488119 -235.82355 0 96400 -235.82355 -235.82355 -0.038674303 0.024022943 -0.074925063 -0.065120788 -235.82355 0 96500 -235.82355 -235.82355 0.022224105 0.038264447 0.039893905 -0.011486037 -235.82355 0 96600 -235.82355 -235.82355 -1.0263965e-07 -1.4315667e-05 1.2043025e-05 1.9647232e-06 -235.82355 0 96650 -235.82355 -235.82355 1.147657e-08 1.1236053e-08 -1.3084538e-08 3.6278193e-08 -235.82355 0 Loop time of 8.84623 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.823548941 -235.82355215 -235.82355215 Force two-norm initial, final = 0.0328918 4.90501e-10 Force max component initial, final = 0.0223219 1.10972e-10 Final line search alpha, max atom move = 1 1.10972e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0871 | 8.0871 | 8.0871 | 0.0 | 91.42 Neigh | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.43 Comm | 0.25291 | 0.25291 | 0.25291 | 0.0 | 2.86 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.02 Other | | 0.4665 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96650 -235.82125 -235.82125 2.3688535 -7.4596988 5.6620896 8.9041698 -235.82125 0 96700 -235.82126 -235.82126 -0.41439982 -0.7626744 0.19222298 -0.67274802 -235.82126 0 96800 -235.82126 -235.82126 0.072096475 -0.0050991518 0.27771814 -0.056329567 -235.82126 0 96900 -235.82126 -235.82126 -0.058435941 0.073389972 -0.12581766 -0.12288013 -235.82126 0 97000 -235.82126 -235.82126 -0.066714229 -0.083826037 -0.069851904 -0.046464747 -235.82126 0 97100 -235.82126 -235.82126 0.0028237337 0.0068191899 0.0072340907 -0.0055820796 -235.82126 0 97200 -235.82126 -235.82126 -1.52746e-08 1.9275938e-09 1.0505881e-07 -1.528102e-07 -235.82126 0 97300 -235.82126 -235.82126 1.1216833e-09 -1.2979179e-10 2.3397077e-09 1.1551341e-09 -235.82126 0 97390 -235.82126 -235.82126 -2.3746491e-10 -6.7354564e-10 2.6758426e-10 -3.0643336e-10 -235.82126 0 Loop time of 14.5484 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.821254547 -235.821257014 -235.821257014 Force two-norm initial, final = 0.0285573 2.05476e-12 Force max component initial, final = 0.0193898 1.46674e-12 Final line search alpha, max atom move = 1 1.46674e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.368 | 13.368 | 13.368 | 0.0 | 91.89 Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 0.26 Comm | 0.34185 | 0.34185 | 0.34185 | 0.0 | 2.35 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0024722 | 0.0024722 | 0.0024722 | 0.0 | 0.02 Other | | 0.7973 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97390 -235.81931 -235.81931 2.0088046 -6.3047639 4.7816414 7.5495365 -235.81931 0 97400 -235.81931 -235.81931 -0.37943273 -0.76168852 0.46637161 -0.84298129 -235.81931 0 97500 -235.81931 -235.81931 -0.0150739 -0.12491431 0.37399873 -0.29430612 -235.81931 0 97600 -235.81931 -235.81931 0.014605315 0.02408739 -0.016014553 0.035743109 -235.81931 0 97700 -235.81931 -235.81931 -0.032606759 0.045569525 -0.043932309 -0.099457493 -235.81931 0 97800 -235.81931 -235.81931 0.0013008022 0.0057130496 -0.001781745 -2.8898019e-05 -235.81931 0 97900 -235.81931 -235.81931 0.00045027647 0.0006432925 0.00013475842 0.00057277848 -235.81931 0 98000 -235.81931 -235.81931 5.5713539e-07 4.4485568e-07 3.6122216e-07 8.6532833e-07 -235.81931 0 98100 -235.81931 -235.81931 1.6962628e-09 3.3418182e-09 -1.9680018e-09 3.7149721e-09 -235.81931 0 98112 -235.81931 -235.81931 3.7211033e-09 -1.6829137e-09 5.7517806e-09 7.0944429e-09 -235.81931 0 Loop time of 14.1322 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819309595 -235.819311413 -235.819311413 Force two-norm initial, final = 0.0241795 2.99149e-11 Force max component initial, final = 0.01644 1.5449e-11 Final line search alpha, max atom move = 1 1.5449e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.001 | 13.001 | 13.001 | 0.0 | 91.99 Neigh | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.15 Comm | 0.27053 | 0.27053 | 0.27053 | 0.0 | 1.91 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0022154 | 0.0022154 | 0.0022154 | 0.0 | 0.02 Other | | 0.8363 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98112 -235.81772 -235.81772 1.6442277 -5.1450891 3.8997716 6.1780006 -235.81772 0 98200 -235.81772 -235.81772 -0.024489936 -0.057530249 0.022190386 -0.038129946 -235.81772 0 98300 -235.81772 -235.81772 -0.049097111 -0.057741277 0.0071776714 -0.096727726 -235.81772 0 98361 -235.81772 -235.81772 -0.00028081585 0.0059437906 -0.0017120801 -0.005074158 -235.81772 0 Loop time of 4.86327 on 1 procs for 249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.81771827 -235.817719541 -235.817719541 Force two-norm initial, final = 0.0197705 2.6939e-05 Force max component initial, final = 0.0134534 1.29436e-05 Final line search alpha, max atom move = 1 1.29436e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4221 | 4.4221 | 4.4221 | 0.0 | 90.93 Neigh | 0.0027618 | 0.0027618 | 0.0027618 | 0.0 | 0.06 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 3.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.01698 | 0.01698 | 0.01698 | 0.0 | 0.35 Other | | 0.2707 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98361 -235.81648 -235.81648 1.2757162 -3.9757202 3.0151203 4.7877486 -235.81648 0 98400 -235.81648 -235.81648 -0.028796055 0.078934911 -0.12964732 -0.035675758 -235.81648 0 98500 -235.81648 -235.81648 0.02982105 0.032186109 0.025438369 0.031838672 -235.81648 0 98600 -235.81648 -235.81648 0.0029734431 -0.00022952787 0.0075112057 0.0016386514 -235.81648 0 98700 -235.81648 -235.81648 0.00011944534 8.315605e-05 0.00015075311 0.00012442687 -235.81648 0 98741 -235.81648 -235.81648 -4.9404907e-05 0.00029978469 -2.7897567e-06 -0.00044520965 -235.81648 0 Loop time of 7.39972 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.81648397 -235.816484807 -235.816484807 Force two-norm initial, final = 0.0153219 1.18073e-06 Force max component initial, final = 0.010426 9.69506e-07 Final line search alpha, max atom move = 1 9.69506e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8347 | 6.8347 | 6.8347 | 0.0 | 92.36 Neigh | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.04 Comm | 0.16066 | 0.16066 | 0.16066 | 0.0 | 2.17 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.4003 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98741 -235.81561 -235.81561 0.90490853 -2.8150816 2.1330962 3.396711 -235.81561 0 98800 -235.81561 -235.81561 -0.091238849 -0.16856695 -0.012215674 -0.092933921 -235.81561 0 98900 -235.81561 -235.81561 -0.0015871646 -0.00032877382 -0.0044931089 6.0388996e-05 -235.81561 0 99000 -235.81561 -235.81561 -0.0004044909 -0.001382831 0.00040380784 -0.00023444952 -235.81561 0 99042 -235.81561 -235.81561 -0.0002839502 0.00081317534 -0.00066097519 -0.0010040507 -235.81561 0 Loop time of 5.8702 on 1 procs for 301 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815609336 -235.815609834 -235.815609834 Force two-norm initial, final = 0.0108955 3.17953e-06 Force max component initial, final = 0.00739685 2.18647e-06 Final line search alpha, max atom move = 1 2.18647e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4623 | 5.4623 | 5.4623 | 0.0 | 93.05 Neigh | 0.002728 | 0.002728 | 0.002728 | 0.0 | 0.05 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 1.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.02 Other | | 0.2982 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99042 -235.8151 -235.8151 0.53169883 -1.6464231 1.2482693 1.9932504 -235.8151 0 99100 -235.8151 -235.8151 -0.013553552 -0.051928207 -0.030455078 0.04172263 -235.8151 0 99200 -235.8151 -235.8151 -0.017978866 0.1031064 -0.054942715 -0.10210028 -235.8151 0 99202 -235.8151 -235.8151 0.018634233 0.0070592184 0.022619267 0.026224214 -235.8151 0 Loop time of 3.15627 on 1 procs for 160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815096194 -235.815096471 -235.815096471 Force two-norm initial, final = 0.0064678 0.000108067 Force max component initial, final = 0.00434061 5.71072e-05 Final line search alpha, max atom move = 1 5.71072e-05 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8793 | 2.8793 | 2.8793 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 2.47 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.01 Other | | 0.1984 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99202 -235.81495 -235.81495 0.17655573 -0.47108859 0.38724376 0.61351203 -235.81495 0 99300 -235.81495 -235.81495 -0.16838327 -0.17185894 -0.21148541 -0.12180546 -235.81495 0 99400 -235.81495 -235.81495 0.0052193904 -0.0045225013 0.007334634 0.012846039 -235.81495 0 99500 -235.81495 -235.81495 -0.0019057198 0.00020876837 -0.0057810991 -0.00014482861 -235.81495 0 99600 -235.81495 -235.81495 0.00072274719 0.0037618855 -0.0021658095 0.00057216551 -235.81495 0 99700 -235.81495 -235.81495 -4.4741043e-07 4.3279471e-06 1.5304752e-05 -2.0974931e-05 -235.81495 0 99800 -235.81495 -235.81495 -4.3719094e-09 -4.2870946e-09 -3.0509355e-09 -5.7776981e-09 -235.81495 0 99859 -235.81495 -235.81495 3.3584085e-09 1.3146901e-09 5.0710758e-09 3.6894597e-09 -235.81495 0 Loop time of 12.7819 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814945623 -235.814945806 -235.814945806 Force two-norm initial, final = 0.00230044 1.54065e-11 Force max component initial, final = 0.00133602 1.10431e-11 Final line search alpha, max atom move = 1 1.10431e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.724 | 11.724 | 11.724 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29689 | 0.29689 | 0.29689 | 0.0 | 2.32 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.018134 | 0.018134 | 0.018134 | 0.0 | 0.14 Other | | 0.7429 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99859 -235.81516 -235.81516 -0.2163902 0.69101054 -0.51955573 -0.82062541 -235.81516 0 99900 -235.81516 -235.81516 0.032470028 0.012676975 0.11118501 -0.026451899 -235.81516 0 100000 -235.81516 -235.81516 -0.054050536 -0.033979173 -0.1336638 0.0054913677 -235.81516 0 100100 -235.81516 -235.81516 -0.0032902335 -0.0058504972 0.0037186144 -0.0077388175 -235.81516 0 100200 -235.81516 -235.81516 0.00020682735 0.00049703245 0.00022883598 -0.00010538639 -235.81516 0 100300 -235.81516 -235.81516 -1.5914728e-09 -3.2949484e-09 -1.7825829e-09 3.0311285e-10 -235.81516 0 100337 -235.81516 -235.81516 2.8271896e-09 6.229871e-10 3.0726896e-09 4.7858922e-09 -235.81516 0 Loop time of 9.40748 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815157959 -235.815158144 -235.815158144 Force two-norm initial, final = 0.00292967 1.58324e-11 Force max component initial, final = 0.00178704 1.0422e-11 Final line search alpha, max atom move = 1 1.0422e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6629 | 8.6629 | 8.6629 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20236 | 0.20236 | 0.20236 | 0.0 | 2.15 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.02 Other | | 0.5404 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100337 -235.81573 -235.81573 -0.59009225 1.8592799 -1.4032793 -2.2262774 -235.81573 0 100400 -235.81573 -235.81573 0.11096095 0.043659876 0.11440439 0.17481859 -235.81573 0 100500 -235.81573 -235.81573 -0.010646583 -0.049765383 -0.10922407 0.1270497 -235.81573 0 100600 -235.81573 -235.81573 -0.0015658895 -0.0018907732 -0.0026004255 -0.0002064699 -235.81573 0 100700 -235.81573 -235.81573 2.1721536e-07 -1.6855315e-06 -8.7301972e-06 1.1067375e-05 -235.81573 0 100800 -235.81573 -235.81573 6.1815053e-10 -7.8203442e-09 1.7974954e-08 -8.3001583e-09 -235.81573 0 100851 -235.81573 -235.81573 -1.0608565e-08 -9.0842647e-10 -7.6352934e-09 -2.3281974e-08 -235.81573 0 Loop time of 10.0754 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815732723 -235.815733033 -235.815733033 Force two-norm initial, final = 0.00723029 5.57615e-11 Force max component initial, final = 0.00484807 5.07002e-11 Final line search alpha, max atom move = 1 5.07002e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2567 | 9.2567 | 9.2567 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27006 | 0.27006 | 0.27006 | 0.0 | 2.68 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.5467 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100851 -235.81667 -235.81667 -0.96234196 3.0257611 -2.2862627 -3.6265243 -235.81667 0 100900 -235.81667 -235.81667 -0.00016139453 -0.0028601703 0.02483365 -0.022457663 -235.81667 0 101000 -235.81667 -235.81667 0.016834683 0.0076941146 0.072232905 -0.029422971 -235.81667 0 101100 -235.81667 -235.81667 0.042246851 0.082077311 -0.015477549 0.060140791 -235.81667 0 101200 -235.81667 -235.81667 0.018901175 -0.013440109 0.032357259 0.037786376 -235.81667 0 101300 -235.81667 -235.81667 3.0473084e-05 0.00024377351 0.00014890887 -0.00030126313 -235.81667 0 101400 -235.81667 -235.81667 -5.7087968e-08 -4.4779073e-06 6.4731539e-07 3.659328e-06 -235.81667 0 101483 -235.81667 -235.81667 -3.4641808e-09 -4.7012304e-09 -6.8725099e-09 1.1811979e-09 -235.81667 0 Loop time of 12.3349 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 = -235.816668704 -235.816669253 -235.816669253 Force two-norm initial, final = 0.0116574 3.51054e-11 Force max component initial, final = 0.00789732 1.4966e-11 Final line search alpha, max atom move = 1 1.4966e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.395 | 11.395 | 11.395 | 0.0 | 92.38 Neigh | 0.0027511 | 0.0027511 | 0.0027511 | 0.0 | 0.02 Comm | 0.29097 | 0.29097 | 0.29097 | 0.0 | 2.36 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.018195 | 0.018195 | 0.018195 | 0.0 | 0.15 Other | | 0.6278 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101483 -235.81796 -235.81796 -1.3322907 4.1895356 -3.1682073 -5.0182003 -235.81796 0 101500 -235.81796 -235.81796 0.12246532 0.29931436 0.13287563 -0.064794023 -235.81796 0 101600 -235.81796 -235.81796 -0.079045246 -0.15560355 -0.048970799 -0.032561383 -235.81796 0 101700 -235.81796 -235.81796 0.01290894 -0.081794462 0.033705209 0.086816074 -235.81796 0 101800 -235.81796 -235.81796 0.037087845 0.046839672 0.0083245295 0.056099333 -235.81796 0 101900 -235.81796 -235.81796 -0.00072491043 0.0054715693 0.0030403145 -0.010686615 -235.81796 0 102000 -235.81796 -235.81796 6.0401278e-07 -1.3238468e-05 2.2857265e-05 -7.8067582e-06 -235.81796 0 102100 -235.81796 -235.81796 4.7758107e-08 1.6190081e-07 4.9869751e-08 -6.8496237e-08 -235.81796 0 102200 -235.81796 -235.81796 1.1991693e-08 2.8368203e-08 1.4862242e-08 -7.2553658e-09 -235.81796 0 102206 -235.81796 -235.81796 -3.0297105e-11 -4.0683656e-10 1.3534588e-09 -1.0375135e-09 -235.81796 0 Loop time of 14.0716 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.817963912 -235.817964811 -235.817964811 Force two-norm initial, final = 0.0160912 6.14968e-12 Force max component initial, final = 0.0109279 2.94736e-12 Final line search alpha, max atom move = 1 2.94736e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 92.86 Neigh | 0.002754 | 0.002754 | 0.002754 | 0.0 | 0.02 Comm | 0.22135 | 0.22135 | 0.22135 | 0.0 | 1.57 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.02 Other | | 0.7779 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102206 -235.81962 -235.81962 -1.9054342 5.2514187 -4.2554106 -6.7123105 -235.81962 0 102300 -235.81962 -235.81962 -0.022612359 0.005344366 0.0066384875 -0.079819929 -235.81962 0 102400 -235.81962 -235.81962 0.017834611 0.042796938 0.035202799 -0.024495904 -235.81962 0 102500 -235.81962 -235.81962 4.2047472e-05 -1.5505514e-05 4.2458913e-05 9.9189019e-05 -235.81962 0 102600 -235.81962 -235.81962 -2.9997441e-07 4.4705166e-06 3.5415355e-06 -8.9119754e-06 -235.81962 0 102684 -235.81962 -235.81962 -7.7622618e-09 -1.7958193e-09 -2.7279874e-09 -1.8762979e-08 -235.81962 0 Loop time of 9.28653 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.819615799 -235.819617217 -235.819617217 Force two-norm initial, final = 0.0210626 4.3799e-11 Force max component initial, final = 0.014617 4.08592e-11 Final line search alpha, max atom move = 1 4.08592e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5843 | 8.5843 | 8.5843 | 0.0 | 92.44 Neigh | 0.019031 | 0.019031 | 0.019031 | 0.0 | 0.20 Comm | 0.16085 | 0.16085 | 0.16085 | 0.0 | 1.73 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.02 Other | | 0.5207 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102684 -235.82162 -235.82162 -2.0637619 6.5052702 -4.9300208 -7.7665351 -235.82162 0 102700 -235.82162 -235.82162 0.1594361 0.18689244 0.12783862 0.16357723 -235.82162 0 102800 -235.82162 -235.82162 -0.11858395 -0.16538856 -0.15131597 -0.039047327 -235.82162 0 102900 -235.82162 -235.82162 0.0026366435 -0.018582081 -0.052195189 0.078687201 -235.82162 0 102957 -235.82162 -235.82162 -0.0025271803 -0.0063058395 -0.0015190061 0.00024330477 -235.82162 0 Loop time of 5.33177 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.821621402 -235.821623327 -235.821623327 Force two-norm initial, final = 0.0249082 1.41575e-05 Force max component initial, final = 0.0169127 1.37316e-05 Final line search alpha, max atom move = 1 1.37316e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9011 | 4.9011 | 4.9011 | 0.0 | 91.92 Neigh | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.41 Comm | 0.058985 | 0.058985 | 0.058985 | 0.0 | 1.11 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.3491 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102957 -235.82398 -235.82398 -2.4242263 7.6490453 -5.8085435 -9.1131807 -235.82398 0 103000 -235.82398 -235.82398 -0.07190184 -0.11767304 0.011552996 -0.10958548 -235.82398 0 103100 -235.82398 -235.82398 0.21206659 0.16666514 0.30680691 0.16272773 -235.82398 0 103200 -235.82398 -235.82398 -0.044129798 0.09663784 -0.082914858 -0.14611238 -235.82398 0 103300 -235.82398 -235.82398 -0.035376167 -0.018660456 -0.12429727 0.036829228 -235.82398 0 103400 -235.82398 -235.82398 -7.8340237e-05 0.0012223816 -0.0012954655 -0.00016193687 -235.82398 0 103500 -235.82398 -235.82398 -1.3702875e-07 1.5170186e-06 -1.8537058e-06 -7.4399094e-08 -235.82398 0 103600 -235.82398 -235.82398 -3.9083725e-08 -4.3788428e-08 -5.1525383e-08 -2.1937363e-08 -235.82398 0 103687 -235.82398 -235.82398 1.0215658e-09 8.9938867e-10 1.1916893e-09 9.7361947e-10 -235.82398 0 Loop time of 14.2826 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.823975539 -235.823978129 -235.823978129 Force two-norm initial, final = 0.0292582 8.57022e-12 Force max component initial, final = 0.019845 2.59505e-12 Final line search alpha, max atom move = 1 2.59505e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.128 | 13.128 | 13.128 | 0.0 | 91.91 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 0.27 Comm | 0.32443 | 0.32443 | 0.32443 | 0.0 | 2.27 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.02 Other | | 0.7897 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103687 -235.82667 -235.82667 -2.7738955 8.7989277 -6.6817036 -10.438911 -235.82667 0 103700 -235.82668 -235.82668 1.005965 -0.029092859 -2.0207147 5.0677025 -235.82668 0 103800 -235.82668 -235.82668 0.13570834 0.33990702 0.28788891 -0.22067091 -235.82668 0 103900 -235.82668 -235.82668 0.040258778 0.034045607 0.073923763 0.012806964 -235.82668 0 104000 -235.82668 -235.82668 0.04063081 0.037207836 0.023512004 0.06117259 -235.82668 0 104100 -235.82668 -235.82668 -8.091375e-05 -0.0012292273 0.00068011538 0.00030637062 -235.82668 0 104200 -235.82668 -235.82668 -6.2450742e-06 -6.4079856e-06 -5.5012178e-06 -6.8260193e-06 -235.82668 0 104300 -235.82668 -235.82668 -2.3579981e-07 -1.5938944e-07 -3.4156466e-07 -2.0644533e-07 -235.82668 0 104400 -235.82668 -235.82668 -1.8191072e-10 -1.1042256e-09 -1.7413365e-09 2.2998299e-09 -235.82668 0 104500 -235.82668 -235.82668 -3.5700713e-09 -4.7494845e-09 3.7134121e-09 -9.6741416e-09 -235.82668 0 104579 -235.82668 -235.82668 -1.1032537e-10 3.0661724e-10 3.9874962e-10 -1.036343e-09 -235.82668 0 Loop time of 17.429 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 = -235.826673126 -235.826676476 -235.826676476 Force two-norm initial, final = 0.0335793 2.84691e-12 Force max component initial, final = 0.0227318 2.25676e-12 Final line search alpha, max atom move = 1 2.25676e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.984 | 15.984 | 15.984 | 0.0 | 91.71 Neigh | 0.080053 | 0.080053 | 0.080053 | 0.0 | 0.46 Comm | 0.41473 | 0.41473 | 0.41473 | 0.0 | 2.38 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0027618 | 0.0027618 | 0.0027618 | 0.0 | 0.02 Other | | 0.9472 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104579 -235.82971 -235.82971 -3.119476 9.9350103 -7.5537071 -11.739731 -235.82971 0 104600 -235.82971 -235.82971 0.136561 0.37934436 0.27165376 -0.24131511 -235.82971 0 104700 -235.82971 -235.82971 0.015882464 0.30879182 0.073129442 -0.33427387 -235.82971 0 104800 -235.82971 -235.82971 0.12413691 -0.094947523 0.098238944 0.36911931 -235.82971 0 104900 -235.82971 -235.82971 -0.05032911 -0.1147719 0.0062323664 -0.042447792 -235.82971 0 105000 -235.82971 -235.82971 -0.00048154179 -0.0074517666 0.00622668 -0.00021953878 -235.82971 0 105100 -235.82971 -235.82971 -6.3688254e-05 0.00063858905 0.00010847353 -0.00093812734 -235.82971 0 105200 -235.82971 -235.82971 -1.1396814e-05 -1.7350762e-05 -1.0360865e-05 -6.4788164e-06 -235.82971 0 105267 -235.82971 -235.82971 -1.7945845e-08 5.7497225e-08 -7.8896704e-08 -3.2438056e-08 -235.82971 0 Loop time of 13.3993 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.82970821 -235.829712409 -235.829712409 Force two-norm initial, final = 0.0378444 2.46826e-10 Force max component initial, final = 0.0255643 1.71805e-10 Final line search alpha, max atom move = 1 1.71805e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.145 | 12.145 | 12.145 | 0.0 | 90.64 Neigh | 0.056844 | 0.056844 | 0.056844 | 0.0 | 0.42 Comm | 0.29984 | 0.29984 | 0.29984 | 0.0 | 2.24 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.018245 | 0.018245 | 0.018245 | 0.0 | 0.14 Other | | 0.8794 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105267 -235.83307 -235.83307 -3.4575527 11.062573 -8.4226563 -13.012574 -235.83307 0 105300 -235.83308 -235.83308 -0.0019996126 -0.24064453 -0.081984066 0.31662976 -235.83308 0 105400 -235.83308 -235.83308 -0.043207561 0.048174525 -0.0060811145 -0.17171609 -235.83308 0 105500 -235.83308 -235.83308 -0.012596999 -0.080608739 0.032763079 0.010054663 -235.83308 0 105600 -235.83308 -235.83308 0.0020518574 0.042365909 -0.037567465 0.001357128 -235.83308 0 105700 -235.83308 -235.83308 -0.0037800699 -0.0028516291 -0.0024894637 -0.0059991168 -235.83308 0 105800 -235.83308 -235.83308 -9.038081e-09 -3.6253048e-08 2.602963e-07 -2.511575e-07 -235.83308 0 105831 -235.83308 -235.83308 -2.2673325e-09 -1.5064586e-08 1.0323513e-08 -2.0609241e-09 -235.83308 0 Loop time of 10.9686 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.83307401 -235.833079139 -235.833079139 Force two-norm initial, final = 0.0420531 4.17351e-11 Force max component initial, final = 0.0283359 3.28035e-11 Final line search alpha, max atom move = 1 3.28035e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 92.06 Neigh | 0.024398 | 0.024398 | 0.024398 | 0.0 | 0.22 Comm | 0.2614 | 0.2614 | 0.2614 | 0.0 | 2.38 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.01 Other | | 0.5837 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105831 -235.83676 -235.83676 -3.7872281 12.18056 -9.2881513 -14.254093 -235.83676 0 105900 -235.83677 -235.83677 1.0916511 1.4038321 1.0480407 0.82308035 -235.83677 0 106000 -235.83677 -235.83677 -0.45697486 -0.46917949 -0.3313177 -0.57042738 -235.83677 0 106100 -235.83677 -235.83677 -0.0038496424 0.066627792 0.014956294 -0.093133013 -235.83677 0 106200 -235.83677 -235.83677 0.00030849703 -0.0016682759 0.0031059825 -0.00051221552 -235.83677 0 106278 -235.83677 -235.83677 0.0022547518 0.0039359509 0.00066434781 0.0021639566 -235.83677 0 Loop time of 8.77758 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.836762898 -235.83676903 -235.83676903 Force two-norm initial, final = 0.0461987 1.25743e-05 Force max component initial, final = 0.0310391 8.57052e-06 Final line search alpha, max atom move = 1 8.57052e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0539 | 8.0539 | 8.0539 | 0.0 | 91.75 Neigh | 0.059772 | 0.059772 | 0.059772 | 0.0 | 0.68 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 1.77 Output | 0.016482 | 0.016482 | 0.016482 | 0.0 | 0.19 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.02 Other | | 0.4906 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106278 -235.84077 -235.84077 -4.105343 13.291839 -10.149118 -15.45875 -235.84077 0 106300 -235.84077 -235.84077 -0.036517849 0.0046192523 0.016805174 -0.13097797 -235.84077 0 106400 -235.84077 -235.84077 -0.16675524 -0.24657342 -0.051222564 -0.20246974 -235.84077 0 106500 -235.84077 -235.84077 -0.057563637 0.20718553 -0.17606643 -0.20381 -235.84077 0 106600 -235.84077 -235.84077 -0.01719087 0.11258607 -0.015402025 -0.14875666 -235.84077 0 106700 -235.84077 -235.84077 -0.077305078 -0.06828167 -0.09268828 -0.070945284 -235.84077 0 106800 -235.84077 -235.84077 -0.0043057384 -0.016561129 0.00091457187 0.0027293425 -235.84077 0 106900 -235.84077 -235.84077 -0.00087876424 -0.0034636852 0.0014881999 -0.00066080745 -235.84077 0 106974 -235.84077 -235.84077 -0.00071284624 -0.0026432992 -0.0011815909 0.0016863513 -235.84077 0 Loop time of 13.6713 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 = -235.840766394 -235.840773587 -235.840773587 Force two-norm initial, final = 0.0502759 1.11411e-05 Force max component initial, final = 0.033662 5.75571e-06 Final line search alpha, max atom move = 1 5.75571e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 91.59 Neigh | 0.059771 | 0.059771 | 0.059771 | 0.0 | 0.44 Comm | 0.30585 | 0.30585 | 0.30585 | 0.0 | 2.24 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.018458 | 0.018458 | 0.018458 | 0.0 | 0.14 Other | | 0.7658 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106974 -235.84508 -235.84508 -4.4184361 14.380769 -11.008226 -16.627851 -235.84508 0 107000 -235.84508 -235.84508 0.15613601 0.74245082 1.1332555 -1.4072983 -235.84508 0 107100 -235.84508 -235.84508 0.022095292 0.0029553298 0.024045619 0.039284926 -235.84508 0 107200 -235.84508 -235.84508 0.021663588 0.048312581 0.018939495 -0.0022613119 -235.84508 0 107300 -235.84508 -235.84508 0.014930386 0.0054770056 0.022797721 0.016516432 -235.84508 0 107400 -235.84508 -235.84508 0.00051465518 -0.00028869785 0.0012042584 0.00062840502 -235.84508 0 107500 -235.84508 -235.84508 -7.090033e-07 -1.2009454e-06 -7.3806791e-07 -1.8799663e-07 -235.84508 0 107600 -235.84508 -235.84508 -2.0229747e-07 1.3350195e-07 -5.1421403e-07 -2.2618033e-07 -235.84508 0 107645 -235.84508 -235.84508 2.3028344e-08 3.3086536e-08 2.194375e-08 1.4054746e-08 -235.84508 0 Loop time of 13.0769 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.845075112 -235.845083434 -235.845083434 Force two-norm initial, final = 0.0542684 9.32968e-11 Force max component initial, final = 0.0362074 7.20441e-11 Final line search alpha, max atom move = 1 7.20441e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 92.27 Neigh | 0.078729 | 0.078729 | 0.078729 | 0.0 | 0.60 Comm | 0.20533 | 0.20533 | 0.20533 | 0.0 | 1.57 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.01 Other | | 0.7248 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107645 -235.84968 -235.84968 -4.7166907 15.466 -11.859515 -17.756556 -235.84968 0 107700 -235.84969 -235.84969 0.31909025 0.8011407 1.2127538 -1.0566238 -235.84969 0 107800 -235.84969 -235.84969 0.002699375 0.011120749 -0.093111038 0.090088413 -235.84969 0 107900 -235.84969 -235.84969 -0.0052704217 -0.004210361 -0.0082499701 -0.0033509339 -235.84969 0 107985 -235.84969 -235.84969 -0.002145418 -0.0028871475 -0.00070636803 -0.0028427383 -235.84969 0 Loop time of 6.69009 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.849678812 -235.849688295 -235.849688295 Force two-norm initial, final = 0.058187 9.01777e-06 Force max component initial, final = 0.0386647 6.28651e-06 Final line search alpha, max atom move = 1 6.28651e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1239 | 6.1239 | 6.1239 | 0.0 | 91.54 Neigh | 0.046227 | 0.046227 | 0.046227 | 0.0 | 0.69 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 1.71 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.02 Other | | 0.4047 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107985 -235.85457 -235.85457 -5.2124205 16.432747 -12.914357 -19.155651 -235.85457 0 108000 -235.85458 -235.85458 0.023256937 0.027837352 -0.19243551 0.23436897 -235.85458 0 108100 -235.85458 -235.85458 -0.33536228 -2.6702561 0.46824776 1.1959215 -235.85458 0 108200 -235.85458 -235.85458 0.16667818 0.19459559 0.10448925 0.2009497 -235.85458 0 108300 -235.85458 -235.85458 -0.043027026 -0.069646305 -0.037427952 -0.022006821 -235.85458 0 108400 -235.85458 -235.85458 0.017138169 0.020146754 0.020762665 0.010505087 -235.85458 0 108500 -235.85458 -235.85458 2.6824932e-05 -1.7399444e-05 0.00015655908 -5.8684842e-05 -235.85458 0 108600 -235.85458 -235.85458 1.5970334e-07 -2.6865872e-07 8.6418679e-07 -1.1641805e-07 -235.85458 0 108666 -235.85458 -235.85458 -1.4821605e-07 5.244932e-08 -5.9556957e-08 -4.3754051e-07 -235.85458 0 Loop time of 13.2943 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.854566697 -235.854577489 -235.854577489 Force two-norm initial, final = 0.0625482 9.97556e-10 Force max component initial, final = 0.0417107 9.52736e-10 Final line search alpha, max atom move = 1 9.52736e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.158 | 12.158 | 12.158 | 0.0 | 91.45 Neigh | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.84 Comm | 0.23442 | 0.23442 | 0.23442 | 0.0 | 1.76 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 0.7885 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108666 -235.85973 -235.85973 -5.2792586 17.587597 -13.550301 -19.875071 -235.85973 0 108700 -235.85974 -235.85974 -0.39515111 -0.69552676 1.0333636 -1.5232901 -235.85974 0 108800 -235.85974 -235.85974 -0.069518562 -0.016379445 -0.73417273 0.54199649 -235.85974 0 108900 -235.85974 -235.85974 0.19383004 0.20833129 0.22532372 0.1478351 -235.85974 0 109000 -235.85974 -235.85974 -0.02890101 -0.12345997 -0.010304777 0.047061713 -235.85974 0 109100 -235.85974 -235.85974 -0.0035757716 0.012178733 -0.0028931445 -0.020012904 -235.85974 0 109200 -235.85974 -235.85974 3.625793e-05 0.00017965931 0.0006529171 -0.00072380263 -235.85974 0 109300 -235.85974 -235.85974 7.2793476e-08 -1.7338677e-07 6.1037141e-07 -2.1860421e-07 -235.85974 0 109350 -235.85974 -235.85974 -3.6651906e-08 -1.6020626e-08 -5.9972673e-08 -3.3962418e-08 -235.85974 0 Loop time of 13.3737 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.859726976 -235.859738876 -235.859738876 Force two-norm initial, final = 0.0657431 3.02041e-10 Force max component initial, final = 0.0432767 1.30587e-10 Final line search alpha, max atom move = 1 1.30587e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.401 | 12.401 | 12.401 | 0.0 | 92.73 Neigh | 0.062405 | 0.062405 | 0.062405 | 0.0 | 0.47 Comm | 0.23948 | 0.23948 | 0.23948 | 0.0 | 1.79 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.018356 | 0.018356 | 0.018356 | 0.0 | 0.14 Other | | 0.6523 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109350 -235.86515 -235.86515 -5.5389995 18.623893 -14.385098 -20.855794 -235.86515 0 109400 -235.86516 -235.86516 -0.43054628 -0.2706325 -0.55446658 -0.46653976 -235.86516 0 109500 -235.86516 -235.86516 -0.025570367 -0.11419863 -0.060514433 0.098001963 -235.86516 0 109600 -235.86516 -235.86516 0.11551153 0.15335865 -0.061619349 0.25479528 -235.86516 0 109700 -235.86516 -235.86516 0.017706295 0.050868726 0.0049533897 -0.0027032321 -235.86516 0 109800 -235.86516 -235.86516 3.9490211e-05 0.00013591036 3.8956029e-05 -5.6395753e-05 -235.86516 0 109900 -235.86516 -235.86516 2.2135002e-06 1.240396e-05 4.5128956e-06 -1.0276355e-05 -235.86516 0 110000 -235.86516 -235.86516 3.0581507e-08 2.1747825e-07 4.1451501e-08 -1.6718523e-07 -235.86516 0 110100 -235.86516 -235.86516 -1.3093639e-08 -6.3764883e-09 -9.9832694e-09 -2.2921159e-08 -235.86516 0 110171 -235.86516 -235.86516 -7.500848e-10 -4.9965047e-10 -1.3834999e-09 -3.6710399e-10 -235.86516 0 Loop time of 16.1334 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.86514574 -235.865158865 -235.865158865 Force two-norm initial, final = 0.0693629 4.33809e-12 Force max component initial, final = 0.0454116 3.01246e-12 Final line search alpha, max atom move = 1 3.01246e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.731 | 14.731 | 14.731 | 0.0 | 91.31 Neigh | 0.059636 | 0.059636 | 0.059636 | 0.0 | 0.37 Comm | 0.35717 | 0.35717 | 0.35717 | 0.0 | 2.21 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0027936 | 0.0027936 | 0.0027936 | 0.0 | 0.02 Other | | 0.9819 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110171 -235.87081 -235.87081 -5.6841241 19.772659 -15.008535 -21.816497 -235.87081 0 110200 -235.87082 -235.87082 -0.12894396 -0.22094818 -0.010247877 -0.15563581 -235.87082 0 110300 -235.87082 -235.87082 0.2876854 0.54584408 0.12659497 0.19061715 -235.87082 0 110400 -235.87083 -235.87083 -0.37589336 -0.019602236 -0.69382976 -0.41424809 -235.87083 0 110500 -235.87083 -235.87083 -0.05874594 -0.096491902 -0.032170418 -0.0475755 -235.87083 0 110560 -235.87083 -235.87083 0.0047073082 -0.0075586456 0.0040060251 0.017674545 -235.87083 0 Loop time of 7.71311 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.870810693 -235.870825043 -235.870825043 Force two-norm initial, final = 0.0728861 4.36482e-05 Force max component initial, final = 0.0475027 3.84845e-05 Final line search alpha, max atom move = 1 3.84845e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0116 | 7.0116 | 7.0116 | 0.0 | 90.91 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 1.34 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 1.49 Output | 0.016475 | 0.016475 | 0.016475 | 0.0 | 0.21 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.02 Other | | 0.4656 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 110560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110560 -235.87671 -235.87671 -6.0162617 21.030679 -16.03289 -23.046574 -235.87671 0 110600 -235.87672 -235.87672 0.27180763 -1.257654 0.71081857 1.3622584 -235.87672 0 110700 -235.87672 -235.87672 0.37977719 0.59012474 -0.41974189 0.96894871 -235.87672 0 110800 -235.87672 -235.87672 -0.041734502 -0.12144866 0.11434383 -0.11809868 -235.87672 0 110900 -235.87672 -235.87672 0.039375796 0.13640481 0.049097265 -0.067374683 -235.87672 0 111000 -235.87672 -235.87672 -0.062068357 -0.064140014 -0.040877566 -0.08118749 -235.87672 0 111087 -235.87672 -235.87672 0.002167703 0.0024548396 -0.00065619969 0.0047044691 -235.87672 0 Loop time of 10.3698 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.876707665 -235.876723491 -235.876723491 Force two-norm initial, final = 0.0773274 1.18847e-05 Force max component initial, final = 0.0501804 1.02434e-05 Final line search alpha, max atom move = 1 1.02434e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4758 | 9.4758 | 9.4758 | 0.0 | 91.38 Neigh | 0.12084 | 0.12084 | 0.12084 | 0.0 | 1.17 Comm | 0.22322 | 0.22322 | 0.22322 | 0.0 | 2.15 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.02 Other | | 0.5481 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 111087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111087 -235.88282 -235.88282 -6.2357159 21.604824 -16.850812 -23.46116 -235.88282 0 111100 -235.88283 -235.88283 -0.76063525 1.5713903 -2.3558108 -1.4974852 -235.88283 0 111200 -235.88284 -235.88284 0.28655671 0.091137194 0.36014322 0.40838973 -235.88284 0 111300 -235.88284 -235.88284 0.12662236 0.14192207 0.18539828 0.052546723 -235.88284 0 111400 -235.88284 -235.88284 0.056382931 0.020625597 0.16252443 -0.014001237 -235.88284 0 111500 -235.88284 -235.88284 -0.0018650497 -0.0018950155 -0.0014280017 -0.002272132 -235.88284 0 111600 -235.88284 -235.88284 -8.1153075e-07 -5.2264092e-06 -2.505495e-06 5.2973119e-06 -235.88284 0 111700 -235.88284 -235.88284 -4.9329961e-10 -5.0569316e-11 -1.6997778e-09 2.7044832e-10 -235.88284 0 111728 -235.88284 -235.88284 -1.0338333e-09 4.3136279e-12 -1.4192785e-09 -1.686535e-09 -235.88284 0 Loop time of 12.6175 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.882821205 -235.882837933 -235.882837933 Force two-norm initial, final = 0.0795265 5.68279e-12 Force max component initial, final = 0.0510823 3.67215e-12 Final line search alpha, max atom move = 1 3.67215e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.637 | 11.637 | 11.637 | 0.0 | 92.23 Neigh | 0.065076 | 0.065076 | 0.065076 | 0.0 | 0.52 Comm | 0.3587 | 0.3587 | 0.3587 | 0.0 | 2.84 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0020587 | 0.0020587 | 0.0020587 | 0.0 | 0.02 Other | | 0.5539 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111728 -235.88913 -235.88913 -6.4329336 22.360362 -17.459335 -24.199828 -235.88913 0 111800 -235.88915 -235.88915 -0.55981592 -1.2745163 0.17392326 -0.57885475 -235.88915 0 111900 -235.88915 -235.88915 0.0051445632 0.013173708 -0.023643771 0.025903753 -235.88915 0 112000 -235.88915 -235.88915 0.0010068438 0.0057617299 -0.0014604384 -0.00128076 -235.88915 0 112100 -235.88915 -235.88915 -1.9317293e-06 -8.2828113e-05 0.00015373443 -7.6701507e-05 -235.88915 0 112200 -235.88915 -235.88915 -5.9360457e-08 -1.1286348e-07 -6.1724489e-08 -3.4934043e-09 -235.88915 0 112273 -235.88915 -235.88915 -2.592388e-11 1.1476285e-09 4.4989511e-10 -1.6752953e-09 -235.88915 0 Loop time of 10.763 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.889131463 -235.889149297 -235.889149297 Force two-norm initial, final = 0.0822051 7.12882e-12 Force max component initial, final = 0.0526898 3.64763e-12 Final line search alpha, max atom move = 1 3.64763e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7369 | 9.7369 | 9.7369 | 0.0 | 90.47 Neigh | 0.10317 | 0.10317 | 0.10317 | 0.0 | 0.96 Comm | 0.31066 | 0.31066 | 0.31066 | 0.0 | 2.89 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.17 Other | | 0.594 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 112273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112273 -235.89562 -235.89562 -6.822163 23.161988 -18.448643 -25.179834 -235.89562 0 112300 -235.89564 -235.89564 0.077222802 -0.092607913 -0.053535335 0.37781165 -235.89564 0 112400 -235.89564 -235.89564 0.32176173 0.47549733 -0.054419049 0.54420692 -235.89564 0 112500 -235.89564 -235.89564 0.0057568674 0.0031689781 0.0055998004 0.0085018237 -235.89564 0 112542 -235.89564 -235.89564 0.0025982018 0.00018908266 0.0059097554 0.0016957674 -235.89564 0 Loop time of 5.3766 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.895624094 -235.895643161 -235.895643161 Force two-norm initial, final = 0.0856619 2.03169e-05 Force max component initial, final = 0.0548226 1.28671e-05 Final line search alpha, max atom move = 1 1.28671e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8399 | 4.8399 | 4.8399 | 0.0 | 90.02 Neigh | 0.10462 | 0.10462 | 0.10462 | 0.0 | 1.95 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 2.56 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.02 Other | | 0.2932 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 112542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112542 -235.90228 -235.90228 -6.768714 24.37335 -19.224127 -25.455365 -235.90228 0 112600 -235.9023 -235.9023 -0.73674366 -1.4593318 -1.1500766 0.39917745 -235.9023 0 112700 -235.9023 -235.9023 -0.81364868 -0.46441496 -0.35831806 -1.618213 -235.9023 0 112800 -235.9023 -235.9023 -0.01765777 -0.019131286 0.0029764049 -0.036818427 -235.9023 0 112900 -235.9023 -235.9023 -0.00012277528 -0.011454546 -0.0034788064 0.014565027 -235.9023 0 113000 -235.9023 -235.9023 9.7238462e-07 -2.7403948e-05 -2.9183398e-05 5.95045e-05 -235.9023 0 113100 -235.9023 -235.9023 -7.0827768e-09 -5.9459874e-08 6.7029831e-08 -2.8818287e-08 -235.9023 0 113196 -235.9023 -235.9023 -9.2449964e-10 -2.612871e-09 -1.4889553e-09 1.3283275e-09 -235.9023 0 Loop time of 12.8948 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.90227614 -235.902296077 -235.902296077 Force two-norm initial, final = 0.088451 1.22641e-11 Force max component initial, final = 0.0554216 5.68845e-12 Final line search alpha, max atom move = 1 5.68845e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 91.62 Neigh | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.92 Comm | 0.2183 | 0.2183 | 0.2183 | 0.0 | 1.69 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.02 Other | | 0.7406 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 113196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113196 -235.90907 -235.90907 -7.0074581 25.011935 -19.999197 -26.035112 -235.90907 0 113200 -235.90908 -235.90908 12.3245 18.692949 -11.216313 29.496864 -235.90908 0 113300 -235.90909 -235.90909 0.29616083 0.020395472 0.79632092 0.0717661 -235.90909 0 113400 -235.90909 -235.90909 -0.069092465 -0.11353776 -0.068440307 -0.025299331 -235.90909 0 113500 -235.90909 -235.90909 -0.00073579818 0.0010559866 -0.0025351852 -0.00072819595 -235.90909 0 113600 -235.90909 -235.90909 -1.5191715e-07 -4.5343807e-05 4.2009938e-05 2.878118e-06 -235.90909 0 113700 -235.90909 -235.90909 -1.7247141e-08 -4.668874e-07 2.7237404e-07 1.4277193e-07 -235.90909 0 113767 -235.90909 -235.90909 2.2704652e-08 5.2199298e-08 1.2069149e-09 1.4707744e-08 -235.90909 0 Loop time of 11.2465 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.909066536 -235.90908738 -235.90908738 Force two-norm initial, final = 0.0909183 1.18274e-10 Force max component initial, final = 0.0566829 1.1364e-10 Final line search alpha, max atom move = 1 1.1364e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 91.98 Neigh | 0.081564 | 0.081564 | 0.081564 | 0.0 | 0.73 Comm | 0.23104 | 0.23104 | 0.23104 | 0.0 | 2.05 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.02 Other | | 0.5874 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113767 -235.91598 -235.91598 -7.2268717 25.516338 -20.768692 -26.428262 -235.91598 0 113800 -235.916 -235.916 0.31832862 -0.23994882 0.45166449 0.74327021 -235.916 0 113900 -235.916 -235.916 -0.0064802689 -0.026008345 -0.0044446321 0.011012171 -235.916 0 114000 -235.916 -235.916 -6.0061183e-05 1.6952447e-05 -0.00019034502 -6.7909764e-06 -235.916 0 114100 -235.916 -235.916 -1.0998827e-09 -2.1681308e-07 -4.502862e-08 2.5854205e-07 -235.916 0 114115 -235.916 -235.916 5.3561127e-08 -7.7826418e-07 1.1245249e-06 -1.8557729e-07 -235.916 0 Loop time of 6.90985 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 = -235.915976644 -235.915998257 -235.915998257 Force two-norm initial, final = 0.0929512 3.01086e-09 Force max component initial, final = 0.0575379 2.44827e-09 Final line search alpha, max atom move = 1 2.44827e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3535 | 6.3535 | 6.3535 | 0.0 | 91.95 Neigh | 0.1708 | 0.1708 | 0.1708 | 0.0 | 2.47 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 2.09 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.02 Other | | 0.2402 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114115 -235.92298 -235.92298 -6.9063923 27.360942 -21.485686 -26.594433 -235.92298 0 114200 -235.923 -235.923 0.49856758 1.5426575 0.99300591 -1.0399607 -235.923 0 114300 -235.92301 -235.92301 0.6789364 0.52838246 0.099926194 1.4085006 -235.92301 0 114400 -235.92301 -235.92301 -0.095235107 -0.10129706 0.0096356898 -0.19404395 -235.92301 0 114500 -235.92301 -235.92301 -0.00018284522 -3.7561042e-05 -0.00085621169 0.00034523707 -235.92301 0 114600 -235.92301 -235.92301 -1.9211792e-05 -0.00010981856 0.0001277432 -7.5560016e-05 -235.92301 0 114642 -235.92301 -235.92301 -9.4210396e-08 -8.3985041e-07 3.7355913e-07 1.8366009e-07 -235.92301 0 Loop time of 10.364 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.922982991 -235.923005221 -235.923005221 Force two-norm initial, final = 0.096393 2.7329e-09 Force max component initial, final = 0.0595674 1.82832e-09 Final line search alpha, max atom move = 1 1.82832e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5048 | 9.5048 | 9.5048 | 0.0 | 91.71 Neigh | 0.081538 | 0.081538 | 0.081538 | 0.0 | 0.79 Comm | 0.20688 | 0.20688 | 0.20688 | 0.0 | 2.00 Output | 0.016502 | 0.016502 | 0.016502 | 0.0 | 0.16 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.02 Other | | 0.5527 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114642 -235.93006 -235.93006 -7.1766647 27.677081 -22.225637 -26.981438 -235.93006 0 114700 -235.93008 -235.93008 -0.22891046 -1.0761837 0.047720331 0.341732 -235.93008 0 114800 -235.93008 -235.93008 0.882978 0.78596369 1.0051588 0.85781156 -235.93008 0 114900 -235.93008 -235.93008 -0.39398087 -0.29290005 -0.49346032 -0.39558224 -235.93008 0 115000 -235.93008 -235.93008 -0.027418544 -0.13164175 0.066538402 -0.017152279 -235.93008 0 115100 -235.93008 -235.93008 5.2136126e-06 -0.00010374273 9.5932482e-05 2.3451087e-05 -235.93008 0 115200 -235.93008 -235.93008 1.5863175e-08 -1.8835071e-07 1.8525265e-07 5.0687585e-08 -235.93008 0 115297 -235.93008 -235.93008 2.9188181e-09 6.2306932e-09 4.0394221e-10 2.1218188e-09 -235.93008 0 Loop time of 12.8534 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 = -235.930060426 -235.93008328 -235.93008328 Force two-norm initial, final = 0.0981321 1.4966e-11 Force max component initial, final = 0.0602547 1.35637e-11 Final line search alpha, max atom move = 1 1.35637e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.689 | 11.689 | 11.689 | 0.0 | 90.94 Neigh | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.80 Comm | 0.23384 | 0.23384 | 0.23384 | 0.0 | 1.82 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.02 Other | | 0.8247 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 115297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115297 -235.93718 -235.93718 -7.2146184 28.426863 -22.936856 -27.133862 -235.93718 0 115300 -235.93719 -235.93719 1.0539109 -3.0911856 10.704711 -4.4517923 -235.93719 0 115400 -235.93721 -235.93721 -0.032114343 -0.057244518 -0.039361529 0.00026301904 -235.93721 0 115500 -235.93721 -235.93721 -0.0048779943 -0.0031339522 0.010383636 -0.021883667 -235.93721 0 115600 -235.93721 -235.93721 0.0012644346 0.0021540921 0.0013152362 0.00032397561 -235.93721 0 115700 -235.93721 -235.93721 3.350089e-05 0.00036383098 0.00021959724 -0.00048292554 -235.93721 0 115800 -235.93721 -235.93721 -1.5027753e-08 -1.5766911e-08 -1.6675394e-08 -1.2640955e-08 -235.93721 0 115900 -235.93721 -235.93721 4.3394143e-09 1.0717265e-08 4.5199779e-10 1.8489803e-09 -235.93721 0 115918 -235.93721 -235.93721 1.2183994e-08 6.7898608e-09 4.2472241e-09 2.5514896e-08 -235.93721 0 Loop time of 12.3223 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.93718383 -235.937207103 -235.937207103 Force two-norm initial, final = 0.100114 6.30441e-11 Force max component initial, final = 0.0618859 5.55472e-11 Final line search alpha, max atom move = 1 5.55472e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 91.09 Neigh | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.91 Comm | 0.23655 | 0.23655 | 0.23655 | 0.0 | 1.92 Output | 0.016627 | 0.016627 | 0.016627 | 0.0 | 0.13 Modify | 0.018412 | 0.018412 | 0.018412 | 0.0 | 0.15 Other | | 0.7146 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115918 -235.94433 -235.94433 -7.2262056 29.139795 -23.630777 -27.187635 -235.94433 0 116000 -235.94435 -235.94435 -0.43784687 -0.57163426 -1.7839981 1.0420917 -235.94435 0 116100 -235.94435 -235.94435 -0.17443811 0.1874408 0.47112982 -1.1818849 -235.94435 0 116200 -235.94435 -235.94435 0.27809241 0.15056039 0.70059147 -0.016874626 -235.94435 0 116300 -235.94435 -235.94435 -0.029740466 -0.035172129 -0.033911785 -0.020137484 -235.94435 0 116400 -235.94435 -235.94435 -0.00010820399 -0.00017929497 -4.6001177e-05 -9.9315829e-05 -235.94435 0 116500 -235.94435 -235.94435 2.8318128e-10 -3.21094e-08 -1.1359391e-07 1.4655285e-07 -235.94435 0 116600 -235.94435 -235.94435 -1.3703806e-09 -1.1373593e-08 -5.6289675e-10 7.8253478e-09 -235.94435 0 116656 -235.94435 -235.94435 3.83924e-10 2.8600836e-10 5.2924137e-10 3.3652228e-10 -235.94435 0 Loop time of 14.4151 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.94432723 -235.944350773 -235.944350773 Force two-norm initial, final = 0.101908 1.95276e-12 Force max component initial, final = 0.0634369 1.15217e-12 Final line search alpha, max atom move = 1 1.15217e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 91.97 Neigh | 0.085565 | 0.085565 | 0.085565 | 0.0 | 0.59 Comm | 0.19094 | 0.19094 | 0.19094 | 0.0 | 1.32 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0022373 | 0.0022373 | 0.0022373 | 0.0 | 0.02 Other | | 0.879 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116656 -235.95147 -235.95147 -6.8024086 30.194543 -24.076988 -26.524781 -235.95147 0 116700 -235.95149 -235.95149 1.1856136 -0.035249093 1.6525972 1.9394926 -235.95149 0 116800 -235.95149 -235.95149 0.40793897 0.96051116 -0.10317773 0.36648348 -235.95149 0 116900 -235.95149 -235.95149 0.21812394 0.28308575 0.11278522 0.25850087 -235.95149 0 117000 -235.95149 -235.95149 -0.00095304326 -0.000516803 -0.0032919252 0.00094959847 -235.95149 0 117100 -235.95149 -235.95149 -0.0049135652 -0.0059784319 -0.0014309844 -0.0073312793 -235.95149 0 117200 -235.95149 -235.95149 -0.0020673534 -0.0015208674 -0.0021902441 -0.0024909488 -235.95149 0 117300 -235.95149 -235.95149 -3.3884079e-05 -0.0018796921 -0.0013417502 0.0031197901 -235.95149 0 117400 -235.95149 -235.95149 0.0013545761 0.00020245839 0.0034333087 0.0004279612 -235.95149 0 117404 -235.95149 -235.95149 0.00063606753 0.00061519509 2.4893336e-05 0.0012681142 -235.95149 0 Loop time of 14.6557 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.951465546 -235.951489047 -235.951489047 Force two-norm initial, final = 0.103016 5.16433e-06 Force max component initial, final = 0.0657319 2.76066e-06 Final line search alpha, max atom move = 1 2.76066e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 92.43 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 0.69 Comm | 0.27757 | 0.27757 | 0.27757 | 0.0 | 1.89 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 0.02 Other | | 0.7273 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117404 -235.95857 -235.95857 -7.5865227 30.337912 -24.990488 -28.106992 -235.95857 0 117500 -235.95859 -235.95859 -0.64587056 -1.2264938 -0.50798146 -0.20313641 -235.95859 0 117600 -235.9586 -235.9586 0.0080328288 0.30334306 0.16221308 -0.44145765 -235.9586 0 117700 -235.9586 -235.9586 0.053967709 0.028026523 0.18377116 -0.049894562 -235.9586 0 117800 -235.9586 -235.9586 -0.00087273645 0.0019860526 -0.0021606659 -0.0024435961 -235.9586 0 117900 -235.9586 -235.9586 -0.0002341068 -0.00039100103 7.9875863e-05 -0.00039119523 -235.9586 0 117909 -235.9586 -235.9586 7.63693e-07 -3.8199602e-06 4.6883489e-05 -4.077245e-05 -235.9586 0 Loop time of 9.9917 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 = -235.958571026 -235.958595168 -235.958595168 Force two-norm initial, final = 0.106179 3.74687e-07 Force max component initial, final = 0.0660429 1.02063e-07 Final line search alpha, max atom move = 1 1.02063e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1897 | 9.1897 | 9.1897 | 0.0 | 91.97 Neigh | 0.065223 | 0.065223 | 0.065223 | 0.0 | 0.65 Comm | 0.14066 | 0.14066 | 0.14066 | 0.0 | 1.41 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.017965 | 0.017965 | 0.017965 | 0.0 | 0.18 Other | | 0.5779 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 117909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117909 -235.96562 -235.96562 -7.0033528 31.134361 -25.549922 -26.594498 -235.96562 0 118000 -235.96564 -235.96564 0.11380226 0.43527941 -0.27254115 0.17866851 -235.96564 0 118100 -235.96564 -235.96564 -0.027491334 0.13394927 -0.2020155 -0.014407768 -235.96564 0 118200 -235.96564 -235.96564 0.0014008104 0.017747868 -0.035831705 0.022286268 -235.96564 0 118300 -235.96564 -235.96564 5.3230706e-06 0.00079919073 9.1959871e-05 -0.00087518139 -235.96564 0 118400 -235.96564 -235.96564 -8.1305038e-08 -2.199512e-08 -1.4397895e-07 -7.7941045e-08 -235.96564 0 118439 -235.96564 -235.96564 7.8732431e-10 -7.0042359e-09 -8.0449548e-09 1.7411164e-08 -235.96564 0 Loop time of 10.5409 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.965615562 -235.965638904 -235.965638904 Force two-norm initial, final = 0.106033 4.9709e-11 Force max component initial, final = 0.0677754 3.79023e-11 Final line search alpha, max atom move = 1 3.79023e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5229 | 9.5229 | 9.5229 | 0.0 | 90.34 Neigh | 0.12225 | 0.12225 | 0.12225 | 0.0 | 1.16 Comm | 0.25712 | 0.25712 | 0.25712 | 0.0 | 2.44 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.02 Other | | 0.6366 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118439 -235.97257 -235.97257 -7.0051328 31.573941 -26.21377 -26.375569 -235.97257 0 118500 -235.97259 -235.97259 0.33753035 0.39620245 0.2792417 0.33714691 -235.97259 0 118600 -235.97259 -235.97259 -0.017388794 0.057146489 0.13863143 -0.24794431 -235.97259 0 118700 -235.97259 -235.97259 -0.022073069 0.085732342 -0.24870934 0.096757792 -235.97259 0 118800 -235.97259 -235.97259 0.0072709805 0.0017012461 0.011681108 0.0084305874 -235.97259 0 118900 -235.97259 -235.97259 5.1371621e-05 -0.00014434883 0.00031164087 -1.3177178e-05 -235.97259 0 119000 -235.97259 -235.97259 1.7546411e-06 5.5151877e-07 3.6366555e-06 1.075749e-06 -235.97259 0 119100 -235.97259 -235.97259 -9.1913495e-09 1.0877828e-09 -4.7937622e-09 -2.3868069e-08 -235.97259 0 119200 -235.97259 -235.97259 -2.1809245e-09 2.3412081e-09 -1.2819249e-08 3.9352675e-09 -235.97259 0 119213 -235.97259 -235.97259 -1.6115284e-09 -5.7031062e-09 -6.0607222e-10 1.4745933e-09 -235.97259 0 Loop time of 15.2697 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.972566354 -235.972589379 -235.972589379 Force two-norm initial, final = 0.107129 1.30266e-11 Force max component initial, final = 0.0687312 1.24138e-11 Final line search alpha, max atom move = 1 1.24138e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.953 | 13.953 | 13.953 | 0.0 | 91.38 Neigh | 0.15469 | 0.15469 | 0.15469 | 0.0 | 1.01 Comm | 0.24475 | 0.24475 | 0.24475 | 0.0 | 1.60 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0026255 | 0.0026255 | 0.0026255 | 0.0 | 0.02 Other | | 0.9144 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119213 -235.97939 -235.97939 -6.8707102 32.071632 -26.801912 -25.88185 -235.97939 0 119300 -235.97941 -235.97941 -0.39915063 -0.55422953 -0.3282467 -0.31497565 -235.97941 0 119400 -235.97941 -235.97941 -0.24167154 -0.17019508 -0.1965151 -0.35830443 -235.97941 0 119500 -235.97941 -235.97941 0.05531447 0.01644293 0.0097932647 0.13970722 -235.97941 0 119600 -235.97941 -235.97941 -0.0015326409 -0.010625962 -0.010593284 0.016621324 -235.97941 0 119700 -235.97941 -235.97941 -0.00066862557 -0.0022516454 0.00019199111 5.377759e-05 -235.97941 0 119800 -235.97941 -235.97941 -1.2517005e-07 -9.0595675e-06 3.1954024e-06 5.4886549e-06 -235.97941 0 119900 -235.97941 -235.97941 -3.6538372e-08 -8.6982306e-08 -2.1442878e-08 -1.1899332e-09 -235.97941 0 119965 -235.97941 -235.97941 -7.2712155e-09 -2.0626011e-08 1.6294852e-09 -2.8171208e-09 -235.97941 0 Loop time of 14.7169 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.979391954 -235.979414423 -235.979414423 Force two-norm initial, final = 0.107911 5.37757e-11 Force max component initial, final = 0.0698134 4.48954e-11 Final line search alpha, max atom move = 1 4.48954e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.463 | 13.463 | 13.463 | 0.0 | 91.48 Neigh | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.79 Comm | 0.38707 | 0.38707 | 0.38707 | 0.0 | 2.63 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 0.02 Other | | 0.7475 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119965 -235.98606 -235.98606 -6.9107815 32.155252 -27.480727 -25.40687 -235.98606 0 120000 -235.98608 -235.98608 1.7500804 2.9288108 0.73521545 1.5862149 -235.98608 0 120100 -235.98608 -235.98608 -0.19284055 -0.13280813 -0.22535771 -0.22035582 -235.98608 0 120200 -235.98608 -235.98608 -0.0068572116 -0.025417696 0.052012554 -0.047166493 -235.98608 0 120300 -235.98608 -235.98608 0.012361814 0.087525328 -0.015034134 -0.035405751 -235.98608 0 120400 -235.98608 -235.98608 -0.00037301315 -0.00062502152 -0.00048494869 -9.0692336e-06 -235.98608 0 120500 -235.98608 -235.98608 -4.1162068e-06 -6.9569046e-06 -4.1807902e-07 -4.9736368e-06 -235.98608 0 120600 -235.98608 -235.98608 -3.5646963e-08 3.3681829e-08 -1.4667275e-07 6.0500295e-09 -235.98608 0 120624 -235.98608 -235.98608 9.3662009e-10 3.8215093e-09 -1.1916607e-10 -8.92483e-10 -235.98608 0 Loop time of 12.966 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.986060488 -235.986082307 -235.986082307 Force two-norm initial, final = 0.108263 6.01274e-11 Force max component initial, final = 0.0699943 1.13403e-11 Final line search alpha, max atom move = 1 1.13403e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.773 | 11.773 | 11.773 | 0.0 | 90.80 Neigh | 0.14263 | 0.14263 | 0.14263 | 0.0 | 1.10 Comm | 0.25082 | 0.25082 | 0.25082 | 0.0 | 1.93 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.02 Other | | 0.7973 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120624 -235.99254 -235.99254 -6.5095519 32.911466 -27.903602 -24.53652 -235.99254 0 120700 -235.99256 -235.99256 -0.87101315 -0.22331934 -1.2390873 -1.1506328 -235.99256 0 120800 -235.99256 -235.99256 0.11699965 0.091204842 0.37015847 -0.11036437 -235.99256 0 120900 -235.99256 -235.99256 0.012499023 0.077455294 0.03566675 -0.075624974 -235.99256 0 121000 -235.99256 -235.99256 0.0010402142 0.0047179003 -0.00074043517 -0.00085682258 -235.99256 0 121100 -235.99256 -235.99256 -0.00089971345 0.0077674731 -0.0020770722 -0.0083895412 -235.99256 0 121200 -235.99256 -235.99256 -1.6646288e-06 -7.3449955e-06 -1.7410746e-06 4.0921839e-06 -235.99256 0 121300 -235.99256 -235.99256 -6.8506984e-08 -1.2615354e-06 9.1535553e-07 1.4065887e-07 -235.99256 0 121328 -235.99256 -235.99256 -9.1021991e-09 3.2784839e-07 -2.3673318e-07 -1.1842181e-07 -235.99256 0 Loop time of 13.8202 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.99254085 -235.992561722 -235.992561722 Force two-norm initial, final = 0.108848 9.20887e-10 Force max component initial, final = 0.0716392 7.13584e-10 Final line search alpha, max atom move = 1 7.13584e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.673 | 12.673 | 12.673 | 0.0 | 91.70 Neigh | 0.17376 | 0.17376 | 0.17376 | 0.0 | 1.26 Comm | 0.30269 | 0.30269 | 0.30269 | 0.0 | 2.19 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.018346 | 0.018346 | 0.018346 | 0.0 | 0.13 Other | | 0.6518 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 121328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121328 -235.9988 -235.9988 -6.2779611 33.254385 -28.411565 -23.676703 -235.9988 0 121400 -235.99882 -235.99882 0.081794129 -0.51628699 1.1665166 -0.40484722 -235.99882 0 121500 -235.99882 -235.99882 0.033634015 -0.11241351 0.22460034 -0.011284791 -235.99882 0 121600 -235.99882 -235.99882 0.034858431 0.10044723 -0.03564778 0.039775841 -235.99882 0 121700 -235.99882 -235.99882 -0.0079741195 -0.0088590935 -0.0085891996 -0.0064740654 -235.99882 0 121800 -235.99882 -235.99882 -0.00012468565 -0.00075861256 0.00044221862 -5.7663003e-05 -235.99882 0 121900 -235.99882 -235.99882 -9.4252129e-05 -6.4992982e-05 -8.5337976e-05 -0.00013242543 -235.99882 0 122000 -235.99882 -235.99882 -5.6592465e-08 -1.0333231e-06 -5.1154573e-07 1.3750914e-06 -235.99882 0 122065 -235.99882 -235.99882 -1.5764283e-08 -2.6927682e-08 -2.8362764e-08 7.9975985e-09 -235.99882 0 Loop time of 14.5518 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 = -235.998797771 -235.998817614 -235.998817614 Force two-norm initial, final = 0.109008 9.45852e-11 Force max component initial, final = 0.0723845 6.17389e-11 Final line search alpha, max atom move = 1 6.17389e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.353 | 13.353 | 13.353 | 0.0 | 91.76 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.86 Comm | 0.31119 | 0.31119 | 0.31119 | 0.0 | 2.14 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.02 Other | | 0.7601 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 122065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122065 -236.0048 -236.0048 -6.0127886 33.54155 -28.889877 -22.690039 -236.0048 0 122100 -236.00481 -236.00481 -0.52795377 1.0188516 -0.75041675 -1.8522962 -236.00481 0 122200 -236.00482 -236.00482 0.2253743 -0.10362201 0.98506501 -0.2053201 -236.00482 0 122300 -236.00482 -236.00482 -0.13068123 -0.33490295 0.028621565 -0.085762291 -236.00482 0 122400 -236.00482 -236.00482 -0.11464772 -0.18212813 -0.016696473 -0.14511856 -236.00482 0 122500 -236.00482 -236.00482 0.0069870957 -0.034746271 0.0023197686 0.05338779 -236.00482 0 122600 -236.00482 -236.00482 0.00027097158 0.00057056008 0.00062266788 -0.00038031321 -236.00482 0 122606 -236.00482 -236.00482 0.00028039491 0.00035705989 0.00036538894 0.0001187359 -236.00482 0 Loop time of 10.6558 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.004797207 -236.004815887 -236.004815887 Force two-norm initial, final = 0.108966 1.18676e-06 Force max component initial, final = 0.0730085 7.95353e-07 Final line search alpha, max atom move = 1 7.95353e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.659 | 9.659 | 9.659 | 0.0 | 90.65 Neigh | 0.11658 | 0.11658 | 0.11658 | 0.0 | 1.09 Comm | 0.20848 | 0.20848 | 0.20848 | 0.0 | 1.96 Output | 0.016586 | 0.016586 | 0.016586 | 0.0 | 0.16 Modify | 0.01798 | 0.01798 | 0.01798 | 0.0 | 0.17 Other | | 0.6371 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122606 -236.0105 -236.0105 -5.7133297 33.771311 -29.336728 -21.574572 -236.0105 0 122700 -236.01052 -236.01052 0.12603202 -0.32112361 0.44151505 0.25770462 -236.01052 0 122800 -236.01052 -236.01052 0.20855149 0.16610731 0.26952313 0.19002404 -236.01052 0 122900 -236.01052 -236.01052 -0.038547378 -0.068051434 -0.032001814 -0.015588888 -236.01052 0 123000 -236.01052 -236.01052 -0.041277426 -0.050373985 -0.044005693 -0.029452599 -236.01052 0 123100 -236.01052 -236.01052 -4.0823053e-05 3.7419164e-06 -5.7980523e-05 -6.8230553e-05 -236.01052 0 123200 -236.01052 -236.01052 -7.8003818e-07 -7.5799252e-07 -5.2153062e-08 -1.529969e-06 -236.01052 0 123300 -236.01052 -236.01052 6.6878148e-08 1.5481366e-07 9.9856517e-09 3.5835135e-08 -236.01052 0 123303 -236.01052 -236.01052 7.8838242e-09 1.1297988e-08 3.0820424e-09 9.2714426e-09 -236.01052 0 Loop time of 13.7479 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 = -236.010504519 -236.010521919 -236.010521919 Force two-norm initial, final = 0.108729 1.44083e-10 Force max component initial, final = 0.0735076 3.25506e-11 Final line search alpha, max atom move = 1 3.25506e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.488 | 12.488 | 12.488 | 0.0 | 90.83 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.78 Comm | 0.28676 | 0.28676 | 0.28676 | 0.0 | 2.09 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.002316 | 0.002316 | 0.002316 | 0.0 | 0.02 Other | | 0.8639 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 123303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123303 -236.01588 -236.01588 -5.3801132 33.940651 -29.751778 -20.329212 -236.01588 0 123400 -236.0159 -236.0159 0.035005505 -0.31365361 -0.26605202 0.68472215 -236.0159 0 123500 -236.0159 -236.0159 -0.10652995 -0.15640704 -0.34756892 0.1843861 -236.0159 0 123600 -236.0159 -236.0159 -0.12355206 -0.014292854 0.052652329 -0.40901566 -236.0159 0 123700 -236.0159 -236.0159 -0.12115889 -0.15352215 -0.11987152 -0.090083 -236.0159 0 123800 -236.0159 -236.0159 -0.019453929 -0.015594502 -0.021559371 -0.021207915 -236.0159 0 123900 -236.0159 -236.0159 -0.0075243484 -0.0014735748 -0.0059558912 -0.015143579 -236.0159 0 124000 -236.0159 -236.0159 -0.0037290966 -0.0052401916 -0.0067989704 0.00085187211 -236.0159 0 124052 -236.0159 -236.0159 -0.00010880501 -6.3640146e-05 -0.00021830217 -4.4472717e-05 -236.0159 0 Loop time of 14.6755 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.015884659 -236.015900686 -236.015900686 Force two-norm initial, final = 0.108307 1.00105e-06 Force max component initial, final = 0.0738752 4.75174e-07 Final line search alpha, max atom move = 1 4.75174e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.551 | 13.551 | 13.551 | 0.0 | 92.34 Neigh | 0.062637 | 0.062637 | 0.062637 | 0.0 | 0.43 Comm | 0.22515 | 0.22515 | 0.22515 | 0.0 | 1.53 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0024691 | 0.0024691 | 0.0024691 | 0.0 | 0.02 Other | | 0.8341 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124052 -236.0209 -236.0209 -4.6028285 34.432834 -29.90292 -18.3384 -236.0209 0 124100 -236.02092 -236.02092 -0.074106208 1.2679194 -2.2254588 0.73522074 -236.02092 0 124200 -236.02092 -236.02092 -0.024294234 -0.032426942 -0.012359143 -0.028096617 -236.02092 0 124300 -236.02092 -236.02092 -0.0084243441 0.014633251 -0.034694317 -0.0052119661 -236.02092 0 124400 -236.02092 -236.02092 -0.00030015262 3.431835e-05 -0.0013703147 0.00043553847 -236.02092 0 124500 -236.02092 -236.02092 -6.5437703e-08 -4.8350545e-07 1.1366386e-07 1.7352848e-07 -236.02092 0 124600 -236.02092 -236.02092 5.7620364e-09 1.3126294e-08 -9.7501592e-09 1.3909975e-08 -236.02092 0 124654 -236.02092 -236.02092 -2.2079737e-09 -6.7405257e-09 -2.2778986e-09 2.3945032e-09 -236.02092 0 Loop time of 11.8632 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 = -236.020903594 -236.020917925 -236.020917925 Force two-norm initial, final = 0.107479 1.68201e-11 Force max component initial, final = 0.0749455 1.46702e-11 Final line search alpha, max atom move = 1 1.46702e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 92.25 Neigh | 0.06524 | 0.06524 | 0.06524 | 0.0 | 0.55 Comm | 0.21704 | 0.21704 | 0.21704 | 0.0 | 1.83 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 0.02 Other | | 0.635 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124654 -236.02553 -236.02553 -5.0276242 33.705501 -30.647634 -18.14074 -236.02553 0 124700 -236.02554 -236.02554 -0.75049183 -0.91302344 -0.40688119 -0.93157086 -236.02554 0 124800 -236.02554 -236.02554 0.029426056 0.057584377 0.30672722 -0.27603343 -236.02554 0 124900 -236.02554 -236.02554 0.11118102 -0.072216237 0.066101555 0.33965775 -236.02554 0 125000 -236.02554 -236.02554 0.0091634779 0.039602443 0.094291211 -0.10640322 -236.02554 0 125100 -236.02554 -236.02554 -0.059630526 -0.090964831 -0.098682585 0.010755838 -236.02554 0 125200 -236.02554 -236.02554 2.8103133e-06 -0.0002232102 -0.00015465553 0.00038629667 -236.02554 0 125300 -236.02554 -236.02554 0.00072471112 0.0011470753 0.00044773547 0.00057932256 -236.02554 0 125400 -236.02554 -236.02554 -2.641419e-08 5.8533227e-06 -2.0444406e-05 1.4511841e-05 -236.02554 0 125437 -236.02554 -236.02554 -3.2635483e-09 -3.8745732e-09 -2.2421264e-09 -3.6739452e-09 -236.02554 0 Loop time of 15.3589 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.0255259 -236.02553919 -236.02553919 Force two-norm initial, final = 0.107155 4.28525e-11 Force max component initial, final = 0.0733617 9.58207e-12 Final line search alpha, max atom move = 1 9.58207e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.229 | 14.229 | 14.229 | 0.0 | 92.64 Neigh | 0.059844 | 0.059844 | 0.059844 | 0.0 | 0.39 Comm | 0.34587 | 0.34587 | 0.34587 | 0.0 | 2.25 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0026739 | 0.0026739 | 0.0026739 | 0.0 | 0.02 Other | | 0.721 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125437 -236.02972 -236.02972 -3.976738 34.321696 -30.741536 -15.510374 -236.02972 0 125500 -236.02973 -236.02973 0.92192719 0.82464414 1.1139379 0.82719958 -236.02973 0 125600 -236.02973 -236.02973 0.039738759 0.29144617 0.15031297 -0.32254286 -236.02973 0 125700 -236.02973 -236.02973 -0.10940794 -0.20960955 -0.032074961 -0.086539295 -236.02973 0 125800 -236.02973 -236.02973 0.054354724 -0.010356723 0.025861152 0.14755974 -236.02973 0 125900 -236.02973 -236.02973 0.00079831314 -0.0043372671 -0.00041084611 0.0071430527 -236.02973 0 126000 -236.02973 -236.02973 1.7571279e-05 1.9553654e-05 1.8299652e-05 1.4860532e-05 -236.02973 0 126100 -236.02973 -236.02973 5.550788e-07 6.0530927e-06 -4.7114869e-06 3.2363064e-07 -236.02973 0 126168 -236.02973 -236.02973 4.930834e-08 5.2498362e-08 4.1733116e-08 5.3693541e-08 -236.02973 0 Loop time of 14.3248 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 = -236.029717466 -236.02972899 -236.02972899 Force two-norm initial, final = 0.106168 2.29371e-10 Force max component initial, final = 0.074702 1.16866e-10 Final line search alpha, max atom move = 1 1.16866e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.225 | 13.225 | 13.225 | 0.0 | 92.32 Neigh | 0.027078 | 0.027078 | 0.027078 | 0.0 | 0.19 Comm | 0.32102 | 0.32102 | 0.32102 | 0.0 | 2.24 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.018644 | 0.018644 | 0.018644 | 0.0 | 0.13 Other | | 0.7332 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126168 -236.03344 -236.03344 -3.610533 34.009764 -31.063975 -13.777388 -236.03344 0 126200 -236.03345 -236.03345 -0.024757127 -0.26501804 0.23619355 -0.04544689 -236.03345 0 126300 -236.03345 -236.03345 -0.24693415 -0.078929528 -0.41218326 -0.24968964 -236.03345 0 126400 -236.03345 -236.03345 -0.0014372016 0.051276626 -0.036659251 -0.018928981 -236.03345 0 126500 -236.03345 -236.03345 0.07454145 0.08817641 0.05885492 0.076593021 -236.03345 0 126600 -236.03345 -236.03345 0.00038122962 0.00055101847 9.1539964e-05 0.00050113043 -236.03345 0 126700 -236.03345 -236.03345 3.527152e-07 -4.6084201e-06 8.074437e-06 -2.4078713e-06 -236.03345 0 126800 -236.03345 -236.03345 6.1682323e-08 1.4398405e-07 -3.3738998e-08 7.4801914e-08 -236.03345 0 126870 -236.03345 -236.03345 6.0011269e-10 2.1561601e-10 4.4810509e-10 1.136617e-09 -236.03345 0 Loop time of 13.745 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.033441186 -236.033451325 -236.033451325 Force two-norm initial, final = 0.104928 3.68111e-12 Force max component initial, final = 0.0740224 2.47387e-12 Final line search alpha, max atom move = 1 2.47387e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.603 | 12.603 | 12.603 | 0.0 | 91.69 Neigh | 0.0407 | 0.0407 | 0.0407 | 0.0 | 0.30 Comm | 0.28605 | 0.28605 | 0.28605 | 0.0 | 2.08 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.018534 | 0.018534 | 0.018534 | 0.0 | 0.13 Other | | 0.796 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126870 -236.03666 -236.03666 -3.1062123 33.856009 -31.296201 -11.878445 -236.03666 0 126900 -236.03667 -236.03667 0.48592696 0.39504679 0.09776158 0.96497251 -236.03667 0 127000 -236.03667 -236.03667 0.40281981 0.39307099 0.54486953 0.27051891 -236.03667 0 127100 -236.03667 -236.03667 -0.11510714 -0.0013595651 -0.049749261 -0.29421259 -236.03667 0 127200 -236.03667 -236.03667 -0.22866367 -0.29555669 -0.176344 -0.21409033 -236.03667 0 127300 -236.03667 -236.03667 -0.0013829003 -0.022705847 0.043520447 -0.024963301 -236.03667 0 127400 -236.03667 -236.03667 -0.0019130214 -0.0038964221 -0.00086909126 -0.00097355101 -236.03667 0 127500 -236.03667 -236.03667 0.00024230684 -0.00026831957 0.00038386365 0.00061137643 -236.03667 0 127600 -236.03667 -236.03667 0.0001217059 0.00010297602 0.00013669115 0.00012545053 -236.03667 0 127700 -236.03667 -236.03667 -9.5323003e-10 -5.3183337e-09 6.5823849e-10 1.8004051e-09 -236.03667 0 127735 -236.03667 -236.03667 1.6963915e-09 3.5393783e-09 -3.5771933e-09 5.1269895e-09 -236.03667 0 Loop time of 16.9548 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.036662036 -236.03667078 -236.03667078 Force two-norm initial, final = 0.103847 1.62044e-11 Force max component initial, final = 0.0736871 1.11589e-11 Final line search alpha, max atom move = 1 1.11589e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.573 | 15.573 | 15.573 | 0.0 | 91.85 Neigh | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.13 Comm | 0.34853 | 0.34853 | 0.34853 | 0.0 | 2.06 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.01929 | 0.01929 | 0.01929 | 0.0 | 0.11 Other | | 0.9919 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127735 -236.03935 -236.03935 -2.8787281 33.165714 -31.539859 -10.262039 -236.03935 0 127800 -236.03935 -236.03935 0.4287572 0.43737607 0.012989053 0.83590647 -236.03935 0 127900 -236.03935 -236.03935 -0.0085226694 -0.23887624 0.051193041 0.16211519 -236.03935 0 128000 -236.03935 -236.03935 0.034105313 0.04854613 0.099408187 -0.045638378 -236.03935 0 128100 -236.03935 -236.03935 0.010321665 0.015849899 0.016473908 -0.0013588115 -236.03935 0 128200 -236.03935 -236.03935 0.011683618 0.0053721811 0.012112141 0.017566531 -236.03935 0 128300 -236.03935 -236.03935 1.6667412e-05 -9.4635479e-06 -4.2195132e-05 0.00010166092 -236.03935 0 128358 -236.03935 -236.03935 1.4721062e-05 0.00013969656 -0.00026306851 0.00016753514 -236.03935 0 Loop time of 12.2285 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.039346232 -236.039353719 -236.039353719 Force two-norm initial, final = 0.102252 7.51705e-07 Force max component initial, final = 0.0721841 5.72588e-07 Final line search alpha, max atom move = 1 5.72588e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 91.56 Neigh | 0.04079 | 0.04079 | 0.04079 | 0.0 | 0.33 Comm | 0.23897 | 0.23897 | 0.23897 | 0.0 | 1.95 Output | 0.016601 | 0.016601 | 0.016601 | 0.0 | 0.14 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.02 Other | | 0.734 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128358 -236.04146 -236.04146 -2.1043133 33.299675 -31.641242 -7.9713731 -236.04146 0 128400 -236.04147 -236.04147 -0.0051331794 0.17809033 -0.23130143 0.037811558 -236.04147 0 128500 -236.04147 -236.04147 -0.072222843 -0.053025591 -0.086939593 -0.076703344 -236.04147 0 128600 -236.04147 -236.04147 -0.019463431 -0.058437351 -0.040982955 0.041030013 -236.04147 0 128700 -236.04147 -236.04147 -0.021791222 -0.011685728 -0.018431211 -0.035256727 -236.04147 0 128800 -236.04147 -236.04147 0.00080838303 -0.0010955459 -0.0023961536 0.0059168486 -236.04147 0 128900 -236.04147 -236.04147 1.340189e-06 9.8172112e-07 1.6275214e-06 1.4113246e-06 -236.04147 0 128988 -236.04147 -236.04147 -2.0750839e-08 -2.7225048e-08 -3.3291982e-08 -1.7354889e-09 -236.04147 0 Loop time of 12.2293 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 = -236.041460681 -236.041467088 -236.041467088 Force two-norm initial, final = 0.101583 1.0391e-10 Force max component initial, final = 0.0724752 7.24622e-11 Final line search alpha, max atom move = 1 7.24622e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.212 | 11.212 | 11.212 | 0.0 | 91.68 Neigh | 0.04206 | 0.04206 | 0.04206 | 0.0 | 0.34 Comm | 0.29461 | 0.29461 | 0.29461 | 0.0 | 2.41 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.01 Other | | 0.6789 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 128988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128988 -236.04297 -236.04297 -1.2992886 33.209738 -31.548452 -5.5591517 -236.04297 0 129000 -236.04298 -236.04298 -0.031571688 0.20451098 0.11551853 -0.41474457 -236.04298 0 129100 -236.04298 -236.04298 -0.065967971 -0.09397647 0.072078537 -0.17600598 -236.04298 0 129200 -236.04298 -236.04298 -0.021502294 -0.098724282 -0.12087918 0.15509658 -236.04298 0 129300 -236.04298 -236.04298 0.025513318 0.11101575 0.07010584 -0.10458164 -236.04298 0 129400 -236.04298 -236.04298 0.053668091 0.10246481 -0.0097354661 0.068274925 -236.04298 0 129402 -236.04298 -236.04298 -0.0090949467 -0.012859839 -0.0072440989 -0.0071809021 -236.04298 0 Loop time of 8.04479 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.042973434 -236.042978955 -236.042978955 Force two-norm initial, final = 0.100497 5.01877e-05 Force max component initial, final = 0.0722791 2.7987e-05 Final line search alpha, max atom move = 1 2.7987e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4744 | 7.4744 | 7.4744 | 0.0 | 92.91 Neigh | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.27 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 1.63 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.01 Other | | 0.4161 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 129402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129402 -236.04385 -236.04385 -0.88228916 32.488479 -31.828059 -3.3072872 -236.04385 0 129500 -236.04386 -236.04386 -0.11528894 -0.041322688 -0.24290664 -0.061637502 -236.04386 0 129600 -236.04386 -236.04386 0.08462131 -0.15850601 0.25767605 0.1546939 -236.04386 0 129700 -236.04386 -236.04386 -0.00014602011 -0.016777253 0.017933466 -0.0015942732 -236.04386 0 129800 -236.04386 -236.04386 -0.00012019039 -0.0087040174 0.0097527908 -0.0014093445 -236.04386 0 129828 -236.04386 -236.04386 -0.0010404471 -0.011888096 0.0086509989 0.00011575621 -236.04386 0 Loop time of 8.27807 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.043851973 -236.043856873 -236.043856873 Force two-norm initial, final = 0.099291 3.57392e-05 Force max component initial, final = 0.0707091 2.58721e-05 Final line search alpha, max atom move = 1 2.58721e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6528 | 7.6528 | 7.6528 | 0.0 | 92.45 Neigh | 0.035243 | 0.035243 | 0.035243 | 0.0 | 0.43 Comm | 0.16485 | 0.16485 | 0.16485 | 0.0 | 1.99 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.02 Other | | 0.4237 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129828 -236.04407 -236.04407 -0.0074472791 32.006007 -31.37563 -0.65271866 -236.04407 0 129900 -236.04407 -236.04407 -0.14799892 0.56376527 -0.13936254 -0.86839948 -236.04407 0 130000 -236.04407 -236.04407 -0.012046232 -0.02844688 -0.12373297 0.11604115 -236.04407 0 130100 -236.04407 -236.04407 0.019577699 0.0030321236 -0.0069145318 0.062615506 -236.04407 0 130200 -236.04407 -236.04407 8.6548147e-05 -0.078350882 0.053426165 0.025184361 -236.04407 0 130300 -236.04407 -236.04407 0.0067962841 -0.0016019702 -8.1864644e-05 0.022072687 -236.04407 0 130400 -236.04407 -236.04407 -0.017046691 -0.024816707 -0.01104074 -0.015282626 -236.04407 0 130405 -236.04407 -236.04407 0.0041956731 0.002498278 0.0032652787 0.0068234626 -236.04407 0 Loop time of 11.3206 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.044066763 -236.044071554 -236.044071554 Force two-norm initial, final = 0.097589 2.20678e-05 Force max component initial, final = 0.0696589 1.48507e-05 Final line search alpha, max atom move = 1 1.48507e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 92.97 Neigh | 0.0027299 | 0.0027299 | 0.0027299 | 0.0 | 0.02 Comm | 0.28363 | 0.28363 | 0.28363 | 0.0 | 2.51 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.02 Other | | 0.5073 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 0:42:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (6.04478 3.48996 165.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.05971 6.97991 8.54861 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 1 1 24 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) = 4.433 | 4.433 | 4.433 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.72325 -234.72325 1275.9402 -748.48764 -748.48764 5324.7959 -234.72325 0 100 -235.3857 -235.3857 -61.384274 -131.80952 -55.914707 3.5714054 -235.3857 0 200 -235.39383 -235.39383 -54.982859 -41.418134 -78.890804 -44.639639 -235.39383 0 300 -235.39444 -235.39444 -1.8620543 2.2373136 -6.6260667 -1.1974098 -235.39444 0 400 -235.79712 -235.79712 -70.95214 -277.5094 203.10639 -138.45341 -235.79712 0 500 -235.95841 -235.95841 -19.526727 -73.637598 -42.334384 57.391801 -235.95841 0 600 -235.99756 -235.99756 -30.130966 27.438453 -86.20575 -31.625601 -235.99756 0 700 -236.02709 -236.02709 -120.43133 14.970571 -490.2493 113.98476 -236.02709 0 800 -236.03589 -236.03589 16.153792 26.561208 25.309467 -3.4092972 -236.03589 0 900 -236.04169 -236.04169 8.8214719 20.224293 -9.0041016 15.244224 -236.04169 0 1000 -236.04322 -236.04322 8.5330123 24.875926 2.5157677 -1.7926573 -236.04322 0 1100 -236.0514 -236.0514 -15.598673 -28.421635 -14.00881 -4.3655751 -236.0514 0 1200 -236.05202 -236.05202 -10.991902 -10.671455 -7.3230299 -14.981222 -236.05202 0 1300 -236.05251 -236.05251 1.2731254 1.5720805 0.63043466 1.6168612 -236.05251 0 1400 -236.05284 -236.05284 1.7156235 3.3069712 3.0067218 -1.1668224 -236.05284 0 1500 -236.05333 -236.05333 1.8649867 -0.64321539 1.4130806 4.8250947 -236.05333 0 1600 -236.05359 -236.05359 -0.3581792 -1.6657939 0.95728204 -0.36602577 -236.05359 0 1700 -236.05374 -236.05374 -0.035059251 -0.51820661 -0.40986035 0.8228892 -236.05374 0 1800 -236.05374 -236.05374 -0.0068387468 -0.20071985 -0.33073796 0.51094157 -236.05374 0 1900 -236.05374 -236.05374 1.3675552 1.5277753 0.87896998 1.6959204 -236.05374 0 2000 -236.05374 -236.05374 -0.094462491 0.3281733 -0.04958111 -0.56197966 -236.05374 0 2100 -236.05374 -236.05374 0.037715865 -0.39685276 -0.017265475 0.52726583 -236.05374 0 2200 -236.05374 -236.05374 0.27980751 0.17233263 0.36799306 0.29909683 -236.05374 0 2300 -236.05374 -236.05374 -0.6088657 -0.044604809 -0.12549214 -1.6565001 -236.05374 0 2400 -236.05374 -236.05374 -0.14503944 0.019681497 -0.041919739 -0.41288006 -236.05374 0 2500 -236.05374 -236.05374 0.032704164 0.17743552 0.0022618532 -0.081584887 -236.05374 0 2600 -236.05374 -236.05374 -0.028031829 0.10592148 -0.083819154 -0.10619781 -236.05374 0 2700 -236.05374 -236.05374 0.1124891 0.083188126 0.10676283 0.14751634 -236.05374 0 2800 -236.05374 -236.05374 0.092902232 0.1144984 0.033009991 0.1311983 -236.05374 0 2900 -236.05374 -236.05374 -0.10853796 -0.043062415 0.090968641 -0.37352011 -236.05374 0 3000 -236.05374 -236.05374 0.03486075 0.023593326 0.079719734 0.0012691899 -236.05374 0 3100 -236.05374 -236.05374 -0.0083442362 -0.03452515 0.03738569 -0.027893248 -236.05374 0 3200 -236.05374 -236.05374 0.010139755 -0.016628764 -0.013658364 0.060706392 -236.05374 0 3300 -236.05374 -236.05374 0.00022352544 0.00095433033 -0.00071913071 0.00043537671 -236.05374 0 3400 -236.05374 -236.05374 0.00021375383 0.00031416897 4.4546423e-05 0.00028254611 -236.05374 0 3500 -236.05374 -236.05374 2.7469029e-06 4.1263438e-05 -2.5218732e-05 -7.803997e-06 -236.05374 0 3600 -236.05374 -236.05374 1.2768148e-05 1.1308926e-05 1.4635823e-05 1.2359696e-05 -236.05374 0 3700 -236.05374 -236.05374 5.5875011e-08 4.4774742e-08 7.6039231e-08 4.6811061e-08 -236.05374 0 3800 -236.05374 -236.05374 -4.4286437e-09 -2.972139e-08 1.4077813e-09 1.5027678e-08 -236.05374 0 3839 -236.05374 -236.05374 -1.6213135e-10 -2.1321646e-09 -2.0693463e-09 3.7151169e-09 -236.05374 0 Loop time of 83.8605 on 1 procs for 3839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.723254514 -236.053744446 -236.053744446 Force two-norm initial, final = 12.495 1.76181e-11 Force max component initial, final = 11.5877 8.08529e-12 Final line search alpha, max atom move = 1 8.08529e-12 Iterations, force evaluations = 3839 7677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.021 | 68.021 | 68.021 | 0.0 | 81.11 Neigh | 9.1802 | 9.1802 | 9.1802 | 0.0 | 10.95 Comm | 2.2359 | 2.2359 | 2.2359 | 0.0 | 2.67 Output | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.421 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 1264 Dangerous builds = 814 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3839 -234.70131 -234.70131 1281.144 999.52488 -2473.4069 5317.3141 -234.70131 0 3900 -235.60181 -235.60181 146.88313 44.109245 135.70779 260.83235 -235.60181 0 4000 -235.90517 -235.90517 345.98433 464.01484 180.88195 393.05621 -235.90517 0 4100 -236.01581 -236.01581 -24.11129 36.797393 -5.1283688 -104.00289 -236.01581 0 4200 -236.0377 -236.0377 -65.611196 -155.73438 73.813565 -114.91277 -236.0377 0 4300 -236.04122 -236.04122 1.3472609 5.9770286 0.025175362 -1.9604213 -236.04122 0 4400 -236.04222 -236.04222 -5.7586888 27.588149 -37.55154 -7.312675 -236.04222 0 4500 -236.04269 -236.04269 -0.65556043 2.948551 -4.6959635 -0.21926874 -236.04269 0 4600 -236.04287 -236.04287 1.1821826 6.5137383 -2.6697713 -0.29741938 -236.04287 0 4700 -236.04297 -236.04297 -0.42396608 -0.49084712 -0.68619779 -0.094853329 -236.04297 0 4800 -236.04324 -236.04324 4.7333544 -2.2959377 -8.6844042 25.180405 -236.04324 0 4900 -236.04331 -236.04331 -2.2850097 -1.7985803 -3.5627801 -1.4936688 -236.04331 0 5000 -236.04337 -236.04337 0.69482361 -4.6508067 3.0123885 3.722889 -236.04337 0 5100 -236.04339 -236.04339 0.5071206 0.72529398 0.42034648 0.37572134 -236.04339 0 5200 -236.04339 -236.04339 0.033416655 -0.092755461 -0.31235443 0.50535986 -236.04339 0 5300 -236.04339 -236.04339 -0.55714963 -0.98771945 0.47636424 -1.1600937 -236.04339 0 5400 -236.04339 -236.04339 0.26123665 0.39854513 0.22867078 0.15649402 -236.04339 0 5500 -236.04339 -236.04339 -0.65249929 -2.0363306 -0.58797724 0.66680997 -236.04339 0 5600 -236.04339 -236.04339 -0.274829 -0.13306419 -0.22868887 -0.46273394 -236.04339 0 5700 -236.04339 -236.04339 0.30847959 0.90526988 0.39322804 -0.37305915 -236.04339 0 5800 -236.04339 -236.04339 -0.034717332 -0.052477713 0.048799634 -0.10047392 -236.04339 0 5900 -236.04339 -236.04339 -0.69804266 -0.50577684 -0.95324929 -0.63510185 -236.04339 0 6000 -236.04339 -236.04339 -0.05392017 -0.15273678 0.010957278 -0.019981013 -236.04339 0 6100 -236.04339 -236.04339 -0.0019628451 -0.0061994101 0.061678671 -0.061367797 -236.04339 0 6200 -236.04339 -236.04339 -0.055186785 -0.019165995 -0.010992181 -0.13540218 -236.04339 0 6300 -236.04339 -236.04339 0.0041590344 -0.0027184735 0.0014028553 0.013792721 -236.04339 0 6400 -236.04339 -236.04339 0.00010941994 -0.015651389 -0.00063896755 0.016618616 -236.04339 0 6500 -236.04339 -236.04339 0.026277677 -0.006895915 0.035047643 0.050681302 -236.04339 0 6600 -236.0434 -236.0434 -0.05019973 -0.014967182 -0.06046899 -0.075163018 -236.0434 0 6700 -236.0434 -236.0434 -0.001445676 -0.0021613963 0.00044108691 -0.0026167187 -236.0434 0 6800 -236.0434 -236.0434 0.0013374797 -0.0018213847 -0.0001623135 0.0059961374 -236.0434 0 6900 -236.0434 -236.0434 0.00065195541 0.0015703614 0.0055139482 -0.0051284434 -236.0434 0 7000 -236.0434 -236.0434 -0.00037130711 0.00013096107 -0.0054071353 0.0041622529 -236.0434 0 7100 -236.0434 -236.0434 2.3266255e-07 8.7274564e-05 -8.8828022e-05 2.251445e-06 -236.0434 0 7200 -236.0434 -236.0434 -5.7347717e-07 -2.7300456e-07 -4.6391525e-07 -9.8351171e-07 -236.0434 0 7205 -236.0434 -236.0434 -7.4392311e-07 -1.3682013e-07 1.1464458e-07 -2.2095938e-06 -236.0434 0 Loop time of 71.3473 on 1 procs for 3366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.701307351 -236.04339502 -236.04339502 Force two-norm initial, final = 13.5513 5.93043e-09 Force max component initial, final = 11.5731 4.80865e-09 Final line search alpha, max atom move = 1 4.80865e-09 Iterations, force evaluations = 3366 6728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.521 | 60.521 | 60.521 | 0.0 | 84.83 Neigh | 5.369 | 5.369 | 5.369 | 0.0 | 7.53 Comm | 1.7828 | 1.7828 | 1.7828 | 0.0 | 2.50 Output | 0.018109 | 0.018109 | 0.018109 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.657 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 722 Dangerous builds = 437 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7205 -235.787 -235.787 256.8229 -1233.2588 1040.8166 962.91087 -235.787 0 7300 -235.81461 -235.81461 14.675806 -28.793966 53.585941 19.235442 -235.81461 0 7400 -235.81477 -235.81477 -1.0366113 -0.29546994 -0.97152692 -1.842837 -235.81477 0 7500 -235.81477 -235.81477 -0.56899591 -1.6477642 0.67381473 -0.73303828 -235.81477 0 7600 -235.81478 -235.81478 0.17691401 -0.8580023 0.89589555 0.4928488 -235.81478 0 7700 -235.81478 -235.81478 0.27170796 0.33175543 0.40211788 0.081250567 -235.81478 0 7800 -235.81478 -235.81478 0.25640757 0.15889858 0.28002623 0.33029791 -235.81478 0 7900 -235.81478 -235.81478 -0.33433061 -0.41608239 -0.26197357 -0.32493586 -235.81478 0 8000 -235.81478 -235.81478 0.0041975821 -0.0073571213 0.004801237 0.01514863 -235.81478 0 8100 -235.81478 -235.81478 -0.0015781018 7.0854797e-05 -0.002040873 -0.0027642873 -235.81478 0 8200 -235.81478 -235.81478 8.5062102e-06 6.1222757e-06 1.1957817e-05 7.4385378e-06 -235.81478 0 8300 -235.81478 -235.81478 4.6915372e-07 4.374288e-07 5.1234713e-07 4.5768523e-07 -235.81478 0 8400 -235.81478 -235.81478 -3.7793363e-09 -5.1958659e-09 -1.1644036e-09 -4.9777395e-09 -235.81478 0 8475 -235.81478 -235.81478 3.9774581e-09 1.564353e-09 3.2054027e-09 7.1626187e-09 -235.81478 0 Loop time of 26.1254 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.786997487 -235.814776276 -235.814776276 Force two-norm initial, final = 4.12308 1.75963e-11 Force max component initial, final = 2.68412 1.55823e-11 Final line search alpha, max atom move = 1 1.55823e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.997 | 22.997 | 22.997 | 0.0 | 88.02 Neigh | 1.1522 | 1.1522 | 1.1522 | 0.0 | 4.41 Comm | 0.5314 | 0.5314 | 0.5314 | 0.0 | 2.03 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.0036435 | 0.0036435 | 0.0036435 | 0.0 | 0.01 Other | | 1.441 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 162 Dangerous builds = 117 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8475 -235.81465 -235.81465 0.14317853 -0.39596385 0.33652174 0.48897769 -235.81465 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8475 -235.81465 -235.81465 0.14317853 -0.39596385 0.33652174 0.48897769 -235.81465 0 8500 -235.81465 -235.81465 0.04867226 0.059482888 0.038940777 0.047593116 -235.81465 0 8600 -235.81465 -235.81465 0.01042494 0.0089041512 0.025175269 -0.0028045995 -235.81465 0 8700 -235.81465 -235.81465 -0.033177019 -0.030479778 -0.0042437562 -0.064807522 -235.81465 0 8778 -235.81465 -235.81465 -0.0063254404 -0.020592267 -0.0040527091 0.0056686553 -235.81465 0 Loop time of 5.97071 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 = -235.814652881 -235.814652929 -235.814652929 Force two-norm initial, final = 0.00170205 5.64867e-05 Force max component initial, final = 0.00106483 4.48431e-05 Final line search alpha, max atom move = 1 4.48431e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.531 | 5.531 | 5.531 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12236 | 0.12236 | 0.12236 | 0.0 | 2.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.02 Other | | 0.3162 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8778 -235.81462 -235.81462 0.043272573 -0.12431729 0.11145581 0.1426792 -235.81462 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 8778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8778 -235.81462 -235.81462 0.043272573 -0.12431729 0.11145581 0.1426792 -235.81462 0 8800 -235.81462 -235.81462 -0.0021755142 -0.018212605 0.0032682732 0.0084177888 -235.81462 0 8900 -235.81462 -235.81462 -0.0044016955 -0.0073903978 0.01525692 -0.021071609 -235.81462 0 9000 -235.81462 -235.81462 -5.2020503e-05 -7.796552e-05 1.3438318e-05 -9.1534307e-05 -235.81462 0 9100 -235.81462 -235.81462 -2.4571855e-08 -4.6302481e-08 -8.6342951e-08 5.8929869e-08 -235.81462 0 9195 -235.81462 -235.81462 2.2094735e-08 2.3231321e-08 -6.2006558e-08 1.0505944e-07 -235.81462 0 Loop time of 8.22227 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814620278 -235.814620321 -235.814620321 Force two-norm initial, final = 0.000806504 2.7335e-10 Force max component initial, final = 0.000310708 2.28784e-10 Final line search alpha, max atom move = 1 2.28784e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5728 | 7.5728 | 7.5728 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15206 | 0.15206 | 0.15206 | 0.0 | 1.85 Output | 0.01647 | 0.01647 | 0.01647 | 0.0 | 0.20 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.02 Other | | 0.4796 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9195 -235.81468 -235.81468 -0.044002071 0.18851233 -0.10550046 -0.21501808 -235.81468 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 9195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9195 -235.81468 -235.81468 -0.044002071 0.18851233 -0.10550046 -0.21501808 -235.81468 0 9200 -235.81468 -235.81468 -0.13272481 -0.089614051 -0.063314217 -0.24524616 -235.81468 0 9300 -235.81468 -235.81468 0.049308483 0.061581973 0.066160118 0.020183358 -235.81468 0 9400 -235.81468 -235.81468 -0.017411263 -0.047631494 -0.014739569 0.010137273 -235.81468 0 9500 -235.81468 -235.81468 -0.014548084 0.00029473552 0.00052370291 -0.044462691 -235.81468 0 9600 -235.81468 -235.81468 0.0031424134 0.0044275133 0.001996141 0.003003586 -235.81468 0 9700 -235.81468 -235.81468 9.2123504e-06 6.9717232e-06 1.2344127e-05 8.3212008e-06 -235.81468 0 9800 -235.81468 -235.81468 -1.6594971e-08 -2.5066501e-08 -7.4137912e-09 -1.730462e-08 -235.81468 0 9900 -235.81468 -235.81468 -3.7649983e-09 -4.733443e-09 -2.7296642e-09 -3.8318875e-09 -235.81468 0 10000 -235.81468 -235.81468 1.8149098e-09 8.4582613e-09 -1.5784426e-09 -1.4350893e-09 -235.81468 0 10054 -235.81468 -235.81468 -6.7358041e-10 4.12781e-10 -9.5453757e-10 -1.4789847e-09 -235.81468 0 Loop time of 16.8833 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814678427 -235.81467847 -235.81467847 Force two-norm initial, final = 0.000930291 4.43971e-12 Force max component initial, final = 0.000468238 3.22074e-12 Final line search alpha, max atom move = 1 3.22074e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30582 | 0.30582 | 0.30582 | 0.0 | 1.81 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0025787 | 0.0025787 | 0.0025787 | 0.0 | 0.02 Other | | 0.9755 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10054 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10054 -235.81464 -235.81464 0.033728751 -0.13088195 0.080454219 0.15161399 -235.81464 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 10054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10054 -235.81464 -235.81464 0.033728751 -0.13088195 0.080454219 0.15161399 -235.81464 0 10100 -235.81464 -235.81464 0.0030691067 -0.0029901954 0.0010611181 0.011136397 -235.81464 0 10200 -235.81464 -235.81464 -0.00074021584 0.0030336431 -0.012119352 0.0068650612 -235.81464 0 10300 -235.81464 -235.81464 -0.00012008824 -0.00021122931 1.937761e-05 -0.00016841303 -235.81464 0 10400 -235.81464 -235.81464 7.8687897e-08 -4.489721e-07 -7.6212484e-07 1.4471606e-06 -235.81464 0 10499 -235.81464 -235.81464 7.61831e-09 1.1708672e-08 1.7415126e-09 9.4047449e-09 -235.81464 0 Loop time of 8.72847 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 = -235.81463804 -235.814638051 -235.814638051 Force two-norm initial, final = 0.000574654 3.70464e-11 Force max component initial, final = 0.000330165 2.54976e-11 Final line search alpha, max atom move = 1 2.54976e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.007 | 8.007 | 8.007 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1988 | 0.1988 | 0.1988 | 0.0 | 2.28 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.017544 | 0.017544 | 0.017544 | 0.0 | 0.20 Other | | 0.505 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10499 -235.81462 -235.81462 0.010329439 -0.057823529 0.02520122 0.063610625 -235.81462 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 10499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10499 -235.81462 -235.81462 0.010329439 -0.057823529 0.02520122 0.063610625 -235.81462 0 10500 -235.81462 -235.81462 -0.060579404 0.10222848 -0.063009188 -0.22095751 -235.81462 0 10600 -235.81462 -235.81462 0.0019109797 0.011174834 0.0022988622 -0.0077407572 -235.81462 0 10700 -235.81462 -235.81462 0.00042828412 0.00051067484 0.00046966476 0.00030451276 -235.81462 0 10800 -235.81462 -235.81462 0.00062673375 0.00025862307 0.00092231078 0.00069926739 -235.81462 0 10838 -235.81462 -235.81462 1.7568129e-05 1.8278049e-05 4.3852744e-05 -9.4264059e-06 -235.81462 0 Loop time of 6.66652 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.81462031 -235.814620321 -235.814620321 Force two-norm initial, final = 0.000377272 1.47768e-07 Force max component initial, final = 0.000138523 9.54966e-08 Final line search alpha, max atom move = 1 9.54966e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2249 | 6.2249 | 6.2249 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080557 | 0.080557 | 0.080557 | 0.0 | 1.21 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.02 Other | | 0.3598 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10838 -235.81463 -235.81463 -0.013053752 0.015255326 -0.030007432 -0.024409149 -235.81463 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 10838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10838 -235.81463 -235.81463 -0.013053752 0.015255326 -0.030007432 -0.024409149 -235.81463 0 10900 -235.81463 -235.81463 -0.0068718492 -0.022614078 0.0025332567 -0.00053472584 -235.81463 0 11000 -235.81463 -235.81463 0.0023866623 -0.032625394 0.015276971 0.02450841 -235.81463 0 11100 -235.81463 -235.81463 1.6565737e-05 -0.0013680081 0.00074334036 0.00067436498 -235.81463 0 11200 -235.81463 -235.81463 7.9641917e-07 0.00013249912 -0.00014415108 1.4041217e-05 -235.81463 0 11300 -235.81463 -235.81463 1.4434227e-08 1.5973632e-07 -1.4880835e-08 -1.015528e-07 -235.81463 0 11321 -235.81463 -235.81463 -3.0799025e-09 2.3272885e-10 -1.6151887e-09 -7.8572476e-09 -235.81463 0 Loop time of 9.48951 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 = -235.81462527 -235.814625281 -235.814625281 Force two-norm initial, final = 0.000334312 2.87947e-11 Force max component initial, final = 0.00011917 1.71105e-11 Final line search alpha, max atom move = 1 1.71105e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8339 | 8.8339 | 8.8339 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 1.27 Output | 0.016541 | 0.016541 | 0.016541 | 0.0 | 0.17 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.01 Other | | 0.5172 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11321 -235.81462 -235.81462 0.0094676123 -0.016774592 0.02195111 0.023226319 -235.81462 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 11321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11321 -235.81462 -235.81462 0.0094676123 -0.016774592 0.02195111 0.023226319 -235.81462 0 11365 -235.81462 -235.81462 0.00353437 0.0045910827 -0.012220095 0.018232122 -235.81462 0 Loop time of 0.860456 on 1 procs for 44 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814619962 -235.814619964 -235.814619964 Force two-norm initial, final = 0.000179428 4.93351e-05 Force max component initial, final = 6.16459e-05 3.97035e-05 Final line search alpha, max atom move = 1 3.97035e-05 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78196 | 0.78196 | 0.78196 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Other | | 0.05852 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11365 -235.81462 -235.81462 0.0071520165 0.0060810397 -0.0040815223 0.019456532 -235.81462 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 11365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11365 -235.81462 -235.81462 0.0071520165 0.0060810397 -0.0040815223 0.019456532 -235.81462 0 11400 -235.81462 -235.81462 -0.0064649299 0.02399552 0.029169975 -0.072560284 -235.81462 0 11500 -235.81462 -235.81462 -0.00015024444 -0.00052545331 -0.00012736831 0.00020208828 -235.81462 0 11600 -235.81462 -235.81462 -1.8250732e-05 -2.4112418e-05 -2.0245832e-05 -1.0393947e-05 -235.81462 0 11700 -235.81462 -235.81462 -4.2432199e-06 2.110804e-06 -6.0070527e-06 -8.833411e-06 -235.81462 0 11800 -235.81462 -235.81462 3.1943289e-09 -5.68442e-08 -2.1056541e-08 8.7483728e-08 -235.81462 0 11900 -235.81462 -235.81462 8.4061965e-10 8.1566767e-09 5.4749845e-09 -1.1109802e-08 -235.81462 0 11922 -235.81462 -235.81462 -1.7610717e-09 -3.5990051e-09 -2.0080543e-09 3.238442e-10 -235.81462 0 Loop time of 10.962 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814620318 -235.814620321 -235.814620321 Force two-norm initial, final = 0.000167349 1.06783e-11 Force max component initial, final = 5.75862e-05 7.83743e-12 Final line search alpha, max atom move = 1 7.83743e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24089 | 0.24089 | 0.24089 | 0.0 | 2.20 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.018057 | 0.018057 | 0.018057 | 0.0 | 0.16 Other | | 0.5677 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11922 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11922 -235.81462 -235.81462 -0.0010757297 -0.0030343425 -0.0023376437 0.002144797 -235.81462 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 11922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11922 -235.81462 -235.81462 -0.0010757297 -0.0030343425 -0.0023376437 0.002144797 -235.81462 0 12000 -235.81462 -235.81462 0.00014918306 -0.00088241382 -0.00012415353 0.0014541165 -235.81462 0 12100 -235.81462 -235.81462 1.3362586e-06 3.8973702e-06 -1.0463068e-06 1.1577125e-06 -235.81462 0 12200 -235.81462 -235.81462 -2.5571655e-08 -4.159634e-08 -5.5467695e-09 -2.9571855e-08 -235.81462 0 12266 -235.81462 -235.81462 -6.8324319e-10 -1.9477519e-09 6.4891836e-12 -1.0846691e-10 -235.81462 0 Loop time of 6.80904 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814619433 -235.814619434 -235.814619434 Force two-norm initial, final = 8.09294e-05 6.19055e-12 Force max component initial, final = 2.8571e-05 4.24155e-12 Final line search alpha, max atom move = 1 4.24155e-12 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.291 | 6.291 | 6.291 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 2.33 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.02 Other | | 0.3582 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12266 -235.81462 -235.81462 -0.0025382862 0.0015319641 -0.0057909165 -0.0033559061 -235.81462 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 12266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12266 -235.81462 -235.81462 -0.0025382862 0.0015319641 -0.0057909165 -0.0033559061 -235.81462 0 12300 -235.81462 -235.81462 7.2395718e-05 -4.2109216e-05 7.278915e-05 0.00018650722 -235.81462 0 12400 -235.81462 -235.81462 -2.2813957e-06 -1.9622929e-06 -1.2965281e-06 -3.5853661e-06 -235.81462 0 12500 -235.81462 -235.81462 -3.1089581e-08 -6.1892573e-08 7.5231121e-09 -3.8899283e-08 -235.81462 0 12543 -235.81462 -235.81462 -1.4555556e-09 -2.9392856e-09 -9.0859569e-10 -5.1878541e-10 -235.81462 0 Loop time of 5.45339 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814619964 -235.814619964 -235.814619964 Force two-norm initial, final = 8.17771e-05 8.31119e-12 Force max component initial, final = 2.92803e-05 6.40078e-12 Final line search alpha, max atom move = 1 6.40078e-12 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0791 | 5.0791 | 5.0791 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055285 | 0.055285 | 0.055285 | 0.0 | 1.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.02 Other | | 0.318 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12543 -235.81462 -235.81462 0.0014523887 -0.0013382371 0.0033282963 0.0023671068 -235.81462 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 12543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12543 -235.81462 -235.81462 0.0014523887 -0.0013382371 0.0033282963 0.0023671068 -235.81462 0 12600 -235.81462 -235.81462 0.0002454422 -0.0015580001 0.0018051844 0.0004891423 -235.81462 0 12700 -235.81462 -235.81462 1.6357166e-06 1.8301583e-06 1.5352724e-06 1.541719e-06 -235.81462 0 12800 -235.81462 -235.81462 4.4433451e-08 6.2386863e-08 5.5784287e-08 1.5129203e-08 -235.81462 0 12812 -235.81462 -235.81462 5.1355612e-11 -3.8408045e-09 3.9373773e-10 3.6011336e-09 -235.81462 0 Loop time of 5.26675 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814619522 -235.814619522 -235.814619522 Force two-norm initial, final = 4.12869e-05 3.59048e-11 Force max component initial, final = 1.4769e-05 8.37347e-12 Final line search alpha, max atom move = 1 8.37347e-12 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8308 | 4.8308 | 4.8308 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086841 | 0.086841 | 0.086841 | 0.0 | 1.65 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.01 Other | | 0.3481 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12812 -235.81462 -235.81462 0.0010867517 -0.00019665995 0.0024649785 0.00099193638 -235.81462 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 12812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12812 -235.81462 -235.81462 0.0010867517 -0.00019665995 0.0024649785 0.00099193638 -235.81462 0 12900 -235.81462 -235.81462 -0.00014856949 -0.00020356323 -9.247879e-05 -0.00014966644 -235.81462 0 13000 -235.81462 -235.81462 -3.7082305e-07 2.2841334e-07 1.8659265e-08 -1.3595418e-06 -235.81462 0 13100 -235.81462 -235.81462 -1.5370198e-08 -2.4566974e-08 -2.8238778e-08 6.6951573e-09 -235.81462 0 13172 -235.81462 -235.81462 -2.7784077e-09 -1.7546604e-09 -3.8441585e-09 -2.7364041e-09 -235.81462 0 Loop time of 7.04566 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814619433 -235.814619434 -235.814619434 Force two-norm initial, final = 4.06066e-05 1.20867e-11 Force max component initial, final = 1.45121e-05 8.37129e-12 Final line search alpha, max atom move = 1 8.37129e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5213 | 6.5213 | 6.5213 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094108 | 0.094108 | 0.094108 | 0.0 | 1.34 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.017292 | 0.017292 | 0.017292 | 0.0 | 0.25 Other | | 0.4128 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13172 -235.81462 -235.81462 0.00072110866 0.0009449187 0.0016016548 -0.0003832475 -235.81462 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 13172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13172 -235.81462 -235.81462 0.00072110866 0.0009449187 0.0016016548 -0.0003832475 -235.81462 0 13200 -235.81462 -235.81462 5.7649053e-05 -0.00029678928 -0.00011941097 0.0005891474 -235.81462 0 13300 -235.81462 -235.81462 1.0589706e-06 1.2628457e-06 1.3372473e-06 5.7681879e-07 -235.81462 0 13316 -235.81462 -235.81462 3.4824151e-06 6.9197139e-07 4.5951378e-06 5.1601361e-06 -235.81462 0 Loop time of 2.82868 on 1 procs for 144 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.8146197 -235.8146197 -235.8146197 Force two-norm initial, final = 4.03932e-05 1.53124e-08 Force max component initial, final = 1.42551e-05 1.12371e-08 Final line search alpha, max atom move = 1 1.12371e-08 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5896 | 2.5896 | 2.5896 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060456 | 0.060456 | 0.060456 | 0.0 | 2.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.01 Other | | 0.1781 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13316 -235.81462 -235.81462 -0.00031126143 -0.00061483064 -0.00068802467 0.00036907101 -235.81462 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 13316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13316 -235.81462 -235.81462 -0.00031126143 -0.00061483064 -0.00068802467 0.00036907101 -235.81462 0 13327 -235.81462 -235.81462 -0.00068460993 -0.0048827345 -0.0069536948 0.0097825995 -235.81462 0 Loop time of 0.222759 on 1 procs for 11 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 = -235.814619522 -235.814619522 -235.814619522 Force two-norm initial, final = 2.02065e-05 2.8295e-05 Force max component initial, final = 7.11079e-06 2.13032e-05 Final line search alpha, max atom move = 1 2.13032e-05 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20304 | 0.20304 | 0.20304 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Other | | 0.01877 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13327 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13327 -235.81462 -235.81462 -0.0010907536 -0.0052128991 -0.0078621158 0.0098027542 -235.81462 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: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 13327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13327 -235.81462 -235.81462 -0.0010907536 -0.0052128991 -0.0078621158 0.0098027542 -235.81462 0 13400 -235.81462 -235.81462 -7.622614e-05 -0.00061663296 0.00039063177 -2.6772302e-06 -235.81462 0 13500 -235.81462 -235.81462 3.7994573e-07 -1.2061654e-07 2.0469249e-07 1.0557612e-06 -235.81462 0 13567 -235.81462 -235.81462 3.4586708e-09 4.3130319e-09 3.6768253e-09 2.3861553e-09 -235.81462 0 Loop time of 4.73648 on 1 procs for 240 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814619434 -235.814619434 -235.814619434 Force two-norm initial, final = 3.59523e-05 1.91762e-11 Force max component initial, final = 2.13471e-05 9.39234e-12 Final line search alpha, max atom move = 1 9.39234e-12 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.366 | 4.366 | 4.366 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084531 | 0.084531 | 0.084531 | 0.0 | 1.78 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.2852 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13567 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13567 -235.81462 -235.81462 -0.0004975605 -4.4730167e-05 -0.0011242759 -0.00032367543 -235.81462 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 13567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13567 -235.81462 -235.81462 -0.0004975605 -4.4730167e-05 -0.0011242759 -0.00032367543 -235.81462 0 13600 -235.81462 -235.81462 1.8672788e-05 2.6917956e-05 2.8064572e-05 1.0358346e-06 -235.81462 0 13700 -235.81462 -235.81462 -9.4166272e-08 1.5395337e-07 7.7429629e-08 -5.1388181e-07 -235.81462 0 13800 -235.81462 -235.81462 5.4481934e-10 1.0128448e-09 1.6981145e-09 -1.0765013e-09 -235.81462 0 13808 -235.81462 -235.81462 -1.6565167e-10 -1.1564719e-10 -1.5236815e-09 1.1423737e-09 -235.81462 0 Loop time of 4.73025 on 1 procs for 241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814619433 -235.814619433 -235.814619433 Force two-norm initial, final = 2.02544e-05 8.7436e-12 Force max component initial, final = 7.22383e-06 3.31807e-12 Final line search alpha, max atom move = 1 3.31807e-12 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3482 | 4.3482 | 4.3482 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068271 | 0.068271 | 0.068271 | 0.0 | 1.44 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.01 Other | | 0.313 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (6.04478 3.48996 165.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.05971 6.97991 8.54861 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 1 1 24 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) = 4.433 | 4.433 | 4.433 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.72325 -234.72325 1275.9402 -748.48764 -748.48764 5324.7959 -234.72325 0 100 -235.3857 -235.3857 -61.384274 -131.80952 -55.914707 3.5714054 -235.3857 0 200 -235.39383 -235.39383 -54.982859 -41.418134 -78.890804 -44.639639 -235.39383 0 300 -235.39444 -235.39444 -1.8620543 2.2373136 -6.6260667 -1.1974098 -235.39444 0 400 -235.79712 -235.79712 -70.95214 -277.5094 203.10639 -138.45341 -235.79712 0 500 -235.95841 -235.95841 -19.526727 -73.637598 -42.334384 57.391801 -235.95841 0 600 -235.99756 -235.99756 -30.130966 27.438453 -86.20575 -31.625601 -235.99756 0 700 -236.02709 -236.02709 -120.43133 14.970571 -490.2493 113.98476 -236.02709 0 800 -236.03589 -236.03589 16.153792 26.561208 25.309467 -3.4092972 -236.03589 0 900 -236.04169 -236.04169 8.8214719 20.224293 -9.0041016 15.244224 -236.04169 0 1000 -236.04322 -236.04322 8.5330123 24.875926 2.5157677 -1.7926573 -236.04322 0 1100 -236.0514 -236.0514 -15.598673 -28.421635 -14.00881 -4.3655751 -236.0514 0 1200 -236.05202 -236.05202 -10.991902 -10.671455 -7.3230299 -14.981222 -236.05202 0 1300 -236.05251 -236.05251 1.2731254 1.5720805 0.63043466 1.6168612 -236.05251 0 1400 -236.05284 -236.05284 1.7156235 3.3069712 3.0067218 -1.1668224 -236.05284 0 1500 -236.05333 -236.05333 1.8649867 -0.64321539 1.4130806 4.8250947 -236.05333 0 1600 -236.05359 -236.05359 -0.3581792 -1.6657939 0.95728204 -0.36602577 -236.05359 0 1700 -236.05374 -236.05374 -0.035059251 -0.51820661 -0.40986035 0.8228892 -236.05374 0 1800 -236.05374 -236.05374 -0.0068387468 -0.20071985 -0.33073796 0.51094157 -236.05374 0 1900 -236.05374 -236.05374 1.3675552 1.5277753 0.87896998 1.6959204 -236.05374 0 2000 -236.05374 -236.05374 -0.094462491 0.3281733 -0.04958111 -0.56197966 -236.05374 0 2100 -236.05374 -236.05374 0.037715865 -0.39685276 -0.017265475 0.52726583 -236.05374 0 2200 -236.05374 -236.05374 0.27980751 0.17233263 0.36799306 0.29909683 -236.05374 0 2300 -236.05374 -236.05374 -0.6088657 -0.044604809 -0.12549214 -1.6565001 -236.05374 0 2400 -236.05374 -236.05374 -0.14503944 0.019681497 -0.041919739 -0.41288006 -236.05374 0 2500 -236.05374 -236.05374 0.032704164 0.17743552 0.0022618532 -0.081584887 -236.05374 0 2600 -236.05374 -236.05374 -0.028031829 0.10592148 -0.083819154 -0.10619781 -236.05374 0 2700 -236.05374 -236.05374 0.1124891 0.083188126 0.10676283 0.14751634 -236.05374 0 2800 -236.05374 -236.05374 0.092902232 0.1144984 0.033009991 0.1311983 -236.05374 0 2900 -236.05374 -236.05374 -0.10853796 -0.043062415 0.090968641 -0.37352011 -236.05374 0 3000 -236.05374 -236.05374 0.03486075 0.023593326 0.079719734 0.0012691899 -236.05374 0 3100 -236.05374 -236.05374 -0.0083442362 -0.03452515 0.03738569 -0.027893248 -236.05374 0 3200 -236.05374 -236.05374 0.010139755 -0.016628764 -0.013658364 0.060706392 -236.05374 0 3300 -236.05374 -236.05374 0.00022352544 0.00095433033 -0.00071913071 0.00043537671 -236.05374 0 3400 -236.05374 -236.05374 0.00021375383 0.00031416897 4.4546423e-05 0.00028254611 -236.05374 0 3500 -236.05374 -236.05374 2.7469029e-06 4.1263438e-05 -2.5218732e-05 -7.803997e-06 -236.05374 0 3600 -236.05374 -236.05374 1.2768148e-05 1.1308926e-05 1.4635823e-05 1.2359696e-05 -236.05374 0 3700 -236.05374 -236.05374 5.5875011e-08 4.4774742e-08 7.6039231e-08 4.6811061e-08 -236.05374 0 3800 -236.05374 -236.05374 -4.4286437e-09 -2.972139e-08 1.4077813e-09 1.5027678e-08 -236.05374 0 3839 -236.05374 -236.05374 -1.6213135e-10 -2.1321646e-09 -2.0693463e-09 3.7151169e-09 -236.05374 0 Loop time of 82.4646 on 1 procs for 3839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.723254514 -236.053744446 -236.053744446 Force two-norm initial, final = 12.495 1.76181e-11 Force max component initial, final = 11.5877 8.08529e-12 Final line search alpha, max atom move = 1 8.08529e-12 Iterations, force evaluations = 3839 7677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.05 | 67.05 | 67.05 | 0.0 | 81.31 Neigh | 8.5131 | 8.5131 | 8.5131 | 0.0 | 10.32 Comm | 2.3165 | 2.3165 | 2.3165 | 0.0 | 2.81 Output | 0.018307 | 0.018307 | 0.018307 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.566 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 1264 Dangerous builds = 814 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3839 -234.70131 -234.70131 1281.144 999.52488 -2473.4069 5317.3141 -234.70131 0 3900 -235.60181 -235.60181 146.88313 44.109245 135.70779 260.83235 -235.60181 0 4000 -235.90517 -235.90517 345.98433 464.01484 180.88195 393.05621 -235.90517 0 4100 -236.01581 -236.01581 -24.11129 36.797393 -5.1283688 -104.00289 -236.01581 0 4200 -236.0377 -236.0377 -65.611196 -155.73438 73.813565 -114.91277 -236.0377 0 4300 -236.04122 -236.04122 1.3472609 5.9770286 0.025175362 -1.9604213 -236.04122 0 4400 -236.04222 -236.04222 -5.7586888 27.588149 -37.55154 -7.312675 -236.04222 0 4500 -236.04269 -236.04269 -0.65556043 2.948551 -4.6959635 -0.21926874 -236.04269 0 4600 -236.04287 -236.04287 1.1821826 6.5137383 -2.6697713 -0.29741938 -236.04287 0 4700 -236.04297 -236.04297 -0.42396608 -0.49084712 -0.68619779 -0.094853329 -236.04297 0 4800 -236.04324 -236.04324 4.7333544 -2.2959377 -8.6844042 25.180405 -236.04324 0 4900 -236.04331 -236.04331 -2.2850097 -1.7985803 -3.5627801 -1.4936688 -236.04331 0 5000 -236.04337 -236.04337 0.69482361 -4.6508067 3.0123885 3.722889 -236.04337 0 5100 -236.04339 -236.04339 0.5071206 0.72529398 0.42034648 0.37572134 -236.04339 0 5200 -236.04339 -236.04339 0.033416655 -0.092755461 -0.31235443 0.50535986 -236.04339 0 5300 -236.04339 -236.04339 -0.55714963 -0.98771945 0.47636424 -1.1600937 -236.04339 0 5400 -236.04339 -236.04339 0.26123665 0.39854513 0.22867078 0.15649402 -236.04339 0 5500 -236.04339 -236.04339 -0.65249929 -2.0363306 -0.58797724 0.66680997 -236.04339 0 5600 -236.04339 -236.04339 -0.274829 -0.13306419 -0.22868887 -0.46273394 -236.04339 0 5700 -236.04339 -236.04339 0.30847959 0.90526988 0.39322804 -0.37305915 -236.04339 0 5800 -236.04339 -236.04339 -0.034717332 -0.052477713 0.048799634 -0.10047392 -236.04339 0 5900 -236.04339 -236.04339 -0.69804266 -0.50577684 -0.95324929 -0.63510185 -236.04339 0 6000 -236.04339 -236.04339 -0.05392017 -0.15273678 0.010957278 -0.019981013 -236.04339 0 6100 -236.04339 -236.04339 -0.0019628451 -0.0061994101 0.061678671 -0.061367797 -236.04339 0 6200 -236.04339 -236.04339 -0.055186785 -0.019165995 -0.010992181 -0.13540218 -236.04339 0 6300 -236.04339 -236.04339 0.0041590344 -0.0027184735 0.0014028553 0.013792721 -236.04339 0 6400 -236.04339 -236.04339 0.00010941994 -0.015651389 -0.00063896755 0.016618616 -236.04339 0 6500 -236.04339 -236.04339 0.026277677 -0.006895915 0.035047643 0.050681302 -236.04339 0 6600 -236.0434 -236.0434 -0.05019973 -0.014967182 -0.06046899 -0.075163018 -236.0434 0 6700 -236.0434 -236.0434 -0.001445676 -0.0021613963 0.00044108691 -0.0026167187 -236.0434 0 6800 -236.0434 -236.0434 0.0013374797 -0.0018213847 -0.0001623135 0.0059961374 -236.0434 0 6900 -236.0434 -236.0434 0.00065195541 0.0015703614 0.0055139482 -0.0051284434 -236.0434 0 7000 -236.0434 -236.0434 -0.00037130711 0.00013096107 -0.0054071353 0.0041622529 -236.0434 0 7100 -236.0434 -236.0434 2.3266255e-07 8.7274564e-05 -8.8828022e-05 2.251445e-06 -236.0434 0 7200 -236.0434 -236.0434 -5.7347717e-07 -2.7300456e-07 -4.6391525e-07 -9.8351171e-07 -236.0434 0 7205 -236.0434 -236.0434 -7.4392311e-07 -1.3682013e-07 1.1464458e-07 -2.2095938e-06 -236.0434 0 Loop time of 70.1501 on 1 procs for 3366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.701307351 -236.04339502 -236.04339502 Force two-norm initial, final = 13.5513 5.93043e-09 Force max component initial, final = 11.5731 4.80865e-09 Final line search alpha, max atom move = 1 4.80865e-09 Iterations, force evaluations = 3366 6728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.43 | 59.43 | 59.43 | 0.0 | 84.72 Neigh | 5.0715 | 5.0715 | 5.0715 | 0.0 | 7.23 Comm | 1.9774 | 1.9774 | 1.9774 | 0.0 | 2.82 Output | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.67 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 722 Dangerous builds = 437 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7205 -236.04419 -236.04419 -1.2437399 2.354423 -1.6854823 -4.4001606 -236.04419 0 7300 -236.04419 -236.04419 -0.051789013 0.13035032 -0.18223921 -0.10347815 -236.04419 0 7400 -236.04419 -236.04419 0.00482094 0.0012907299 -0.027436574 0.040608664 -236.04419 0 7441 -236.04419 -236.04419 -0.016642122 0.025742709 -0.0064513808 -0.069217695 -236.04419 0 Loop time of 4.58947 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236.044188577 -236.044188831 -236.044188831 Force two-norm initial, final = 0.0114909 0.000163059 Force max component initial, final = 0.00957672 0.000150649 Final line search alpha, max atom move = 1 0.000150649 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2397 | 4.2397 | 4.2397 | 0.0 | 92.38 Neigh | 0.0027461 | 0.0027461 | 0.0027461 | 0.0 | 0.06 Comm | 0.083832 | 0.083832 | 0.083832 | 0.0 | 1.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Other | | 0.2624 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7441 -235.78735 -235.78735 257.06275 -1232.9019 1040.1452 963.94501 -235.78735 0 7500 -235.81427 -235.81427 -9.1454096 6.7621074 -47.361886 13.16355 -235.81427 0 7600 -235.8151 -235.8151 1.8093449 1.7586713 5.5906965 -1.9213332 -235.8151 0 7700 -235.81516 -235.81516 1.5495348 1.2637781 2.9366722 0.44815403 -235.81516 0 7800 -235.81516 -235.81516 0.18235919 0.011217862 -0.066583759 0.60244346 -235.81516 0 7900 -235.81516 -235.81516 4.9285352e-05 -0.00034695995 -0.00090411342 0.0013989294 -235.81516 0 7902 -235.81516 -235.81516 0.0023015428 0.0036578588 0.0013894215 0.001857348 -235.81516 0 Loop time of 10.429 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 = -235.787346399 -235.815156843 -235.815156843 Force two-norm initial, final = 4.12296 9.54722e-06 Force max component initial, final = 2.68334 7.98084e-06 Final line search alpha, max atom move = 1 7.98084e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3167 | 8.3167 | 8.3167 | 0.0 | 79.75 Neigh | 1.3557 | 1.3557 | 1.3557 | 0.0 | 13.00 Comm | 0.26892 | 0.26892 | 0.26892 | 0.0 | 2.58 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.01 Other | | 0.4862 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 191 Dangerous builds = 136 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7902 -235.81503 -235.81503 0.13891886 -0.41575899 0.32002821 0.51248737 -235.81503 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7902 -235.81503 -235.81503 0.13891886 -0.41575899 0.32002821 0.51248737 -235.81503 0 8000 -235.81503 -235.81503 -0.0013174433 -0.0097249898 -0.013557882 0.019330542 -235.81503 0 8100 -235.81503 -235.81503 1.5041255e-05 -0.00022206807 0.00037763222 -0.00011044038 -235.81503 0 8200 -235.81503 -235.81503 -2.8008324e-09 4.4149096e-08 -3.2452041e-08 -2.0099552e-08 -235.81503 0 8260 -235.81503 -235.81503 7.3512557e-10 -1.3122884e-09 7.1197582e-09 -3.602093e-09 -235.81503 0 Loop time of 6.96348 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815025483 -235.815025532 -235.815025532 Force two-norm initial, final = 0.00174217 8.13485e-11 Force max component initial, final = 0.00111602 1.55044e-11 Final line search alpha, max atom move = 1 1.55044e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4932 | 6.4932 | 6.4932 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077329 | 0.077329 | 0.077329 | 0.0 | 1.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.017274 | 0.017274 | 0.017274 | 0.0 | 0.25 Other | | 0.3755 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8260 -235.81498 -235.81498 0.043046634 -0.12710867 0.097573119 0.15867545 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8260 -235.81498 -235.81498 0.043046634 -0.12710867 0.097573119 0.15867545 -235.81498 0 8300 -235.81498 -235.81498 -0.026615086 -0.044801218 0.00036513258 -0.035409172 -235.81498 0 8400 -235.81498 -235.81498 -0.027537541 -0.041445777 -0.036310159 -0.0048566858 -235.81498 0 8500 -235.81498 -235.81498 -0.016965419 -0.031056909 -0.02345508 0.0036157315 -235.81498 0 8600 -235.81498 -235.81498 -0.017051752 -0.0093916997 -0.022775809 -0.018987748 -235.81498 0 8650 -235.81498 -235.81498 5.4729465e-05 -0.0021858278 0.00078245816 0.001567558 -235.81498 0 Loop time of 7.60061 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984917 -235.814984959 -235.814984959 Force two-norm initial, final = 0.000813099 1.13284e-05 Force max component initial, final = 0.000345541 4.75999e-06 Final line search alpha, max atom move = 1 4.75999e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0598 | 7.0598 | 7.0598 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16102 | 0.16102 | 0.16102 | 0.0 | 2.12 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.3784 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8650 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8650 -235.81504 -235.81504 -0.050485524 0.16301685 -0.12270058 -0.19177283 -235.81504 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8650 -235.81504 -235.81504 -0.050485524 0.16301685 -0.12270058 -0.19177283 -235.81504 0 8700 -235.81504 -235.81504 0.12703196 0.079370048 0.20483205 0.096893794 -235.81504 0 8800 -235.81504 -235.81504 -0.003540035 -0.00042900848 0.006113828 -0.016304925 -235.81504 0 8900 -235.81504 -235.81504 0.012645908 0.0043725519 0.011155969 0.022409202 -235.81504 0 8948 -235.81504 -235.81504 0.0019568876 0.0027086818 0.0068374236 -0.0036754425 -235.81504 0 Loop time of 5.7962 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.815035103 -235.815035146 -235.815035146 Force two-norm initial, final = 0.000892307 2.51844e-05 Force max component initial, final = 0.000417616 1.48896e-05 Final line search alpha, max atom move = 1 1.48896e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3035 | 5.3035 | 5.3035 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16183 | 0.16183 | 0.16183 | 0.0 | 2.79 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.017158 | 0.017158 | 0.017158 | 0.0 | 0.30 Other | | 0.3136 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8948 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8948 -235.815 -235.815 0.038953243 -0.11652827 0.096289238 0.13709876 -235.815 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8948 -235.815 -235.815 0.038953243 -0.11652827 0.096289238 0.13709876 -235.815 0 9000 -235.815 -235.815 0.0077437082 0.01377796 0.0042625571 0.0051906077 -235.815 0 9100 -235.815 -235.815 2.2458683e-05 0.0001055318 0.00012882081 -0.00016697656 -235.815 0 9200 -235.815 -235.815 2.2592118e-06 2.5548657e-06 1.1462734e-06 3.0764964e-06 -235.815 0 9300 -235.815 -235.815 1.2570236e-08 5.6232741e-09 2.4603626e-08 7.4838065e-09 -235.815 0 9386 -235.815 -235.815 -2.3094787e-09 1.1546468e-09 -1.5983596e-09 -6.4847233e-09 -235.815 0 Loop time of 8.50462 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814998697 -235.814998708 -235.814998708 Force two-norm initial, final = 0.000554293 2.33321e-11 Force max component initial, final = 0.000298554 1.41215e-11 Final line search alpha, max atom move = 1 1.41215e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.792 | 7.792 | 7.792 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13213 | 0.13213 | 0.13213 | 0.0 | 1.55 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.01 Other | | 0.579 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9386 -235.81498 -235.81498 0.013600289 -0.046158454 0.034186585 0.052772738 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9386 -235.81498 -235.81498 0.013600289 -0.046158454 0.034186585 0.052772738 -235.81498 0 9400 -235.81498 -235.81498 0.0018709722 0.011975105 0.011120712 -0.017482901 -235.81498 0 9500 -235.81498 -235.81498 0.00045734912 0.00016109523 0.00063037852 0.0005805736 -235.81498 0 9600 -235.81498 -235.81498 4.1255319e-05 -0.00039312245 0.00054248062 -2.5592211e-05 -235.81498 0 9632 -235.81498 -235.81498 1.6085125e-05 2.5784832e-05 1.363662e-05 8.8339227e-06 -235.81498 0 Loop time of 4.79552 on 1 procs for 246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984949 -235.814984959 -235.814984959 Force two-norm initial, final = 0.000364783 6.70683e-08 Force max component initial, final = 0.000124565 5.61506e-08 Final line search alpha, max atom move = 1 5.61506e-08 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4688 | 4.4688 | 4.4688 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035905 | 0.035905 | 0.035905 | 0.0 | 0.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.02 Other | | 0.2899 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9632 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9632 -235.81499 -235.81499 -0.0097813232 0.026946585 -0.021064524 -0.035226031 -235.81499 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9632 -235.81499 -235.81499 -0.0097813232 0.026946585 -0.021064524 -0.035226031 -235.81499 0 9700 -235.81499 -235.81499 0.028687496 -0.015026849 0.037359785 0.063729551 -235.81499 0 9800 -235.81499 -235.81499 0.0073468328 0.0075528994 0.0045003479 0.0099872512 -235.81499 0 9900 -235.81499 -235.81499 0.011325078 0.0095740034 0.025586365 -0.0011851342 -235.81499 0 10000 -235.81499 -235.81499 3.7218743e-05 6.2725654e-05 2.6395104e-05 2.2535472e-05 -235.81499 0 10100 -235.81499 -235.81499 -8.7703748e-08 -7.0595917e-08 -8.6065542e-08 -1.0644979e-07 -235.81499 0 10125 -235.81499 -235.81499 1.8939767e-08 2.5688987e-08 2.7809633e-08 3.3206802e-09 -235.81499 0 Loop time of 9.57282 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 = -235.81499389 -235.8149939 -235.8149939 Force two-norm initial, final = 0.000339239 8.34441e-11 Force max component initial, final = 0.000120266 6.05599e-11 Final line search alpha, max atom move = 1 6.05599e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8425 | 8.8425 | 8.8425 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 1.64 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.01 Other | | 0.5716 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10125 -235.81499 -235.81499 0.0078303004 -0.022618759 0.017466126 0.028643534 -235.81499 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10125 -235.81499 -235.81499 0.0078303004 -0.022618759 0.017466126 0.028643534 -235.81499 0 10200 -235.81499 -235.81499 -0.00012947558 -1.3411161e-05 -0.00023419037 -0.00014082521 -235.81499 0 10219 -235.81499 -235.81499 0.00023582843 0.00045133195 5.3984724e-05 0.00020216862 -235.81499 0 Loop time of 1.82527 on 1 procs for 94 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814986591 -235.814986593 -235.814986593 Force two-norm initial, final = 0.000183875 1.35068e-06 Force max component initial, final = 6.23758e-05 9.82847e-07 Final line search alpha, max atom move = 1 9.82847e-07 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7074 | 1.7074 | 1.7074 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039987 | 0.039987 | 0.039987 | 0.0 | 2.19 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Other | | 0.07757 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10219 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10219 -235.81498 -235.81498 0.0022166753 -0.003897623 0.0037038838 0.0068437651 -235.81498 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10219 -235.81498 -235.81498 0.0022166753 -0.003897623 0.0037038838 0.0068437651 -235.81498 0 10300 -235.81498 -235.81498 -1.7296089e-05 -7.87336e-05 -0.00011336148 0.00014020681 -235.81498 0 10400 -235.81498 -235.81498 1.3138632e-07 2.9817102e-06 4.0116681e-06 -6.5992193e-06 -235.81498 0 10413 -235.81498 -235.81498 2.9806199e-07 6.8751994e-08 4.1469597e-07 4.1073799e-07 -235.81498 0 Loop time of 3.76812 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 = -235.814984956 -235.814984959 -235.814984959 Force two-norm initial, final = 0.000162063 1.58665e-09 Force max component initial, final = 5.82097e-05 9.03066e-10 Final line search alpha, max atom move = 1 9.03066e-10 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4904 | 3.4904 | 3.4904 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068154 | 0.068154 | 0.068154 | 0.0 | 1.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.01 Other | | 0.2089 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10413 -235.81499 -235.81499 -0.0038683171 0.013920933 -0.01016585 -0.015360033 -235.81499 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10413 -235.81499 -235.81499 -0.0038683171 0.013920933 -0.01016585 -0.015360033 -235.81499 0 10500 -235.81499 -235.81499 0.0057676906 0.016759251 0.013640743 -0.013096921 -235.81499 0 10535 -235.81499 -235.81499 -0.00041889239 0.013151297 -0.0021887268 -0.012219248 -235.81499 0 Loop time of 2.37413 on 1 procs for 122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814988995 -235.814988997 -235.814988997 Force two-norm initial, final = 0.000168655 4.24703e-05 Force max component initial, final = 6.02215e-05 2.8639e-05 Final line search alpha, max atom move = 1 2.8639e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2396 | 2.2396 | 2.2396 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058398 | 0.058398 | 0.058398 | 0.0 | 2.46 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Other | | 0.07571 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10535 -235.81499 -235.81499 0.0022481685 0.0039017533 0.0046257695 -0.0017830172 -235.81499 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10535 -235.81499 -235.81499 0.0022481685 0.0039017533 0.0046257695 -0.0017830172 -235.81499 0 10600 -235.81499 -235.81499 -0.0034896919 -0.010098364 -0.0012327601 0.00086204802 -235.81499 0 10700 -235.81499 -235.81499 -3.3752573e-05 -5.8575957e-05 -6.4064787e-06 -3.6275284e-05 -235.81499 0 10800 -235.81499 -235.81499 -7.5493686e-09 4.7283184e-08 3.3767413e-08 -1.036987e-07 -235.81499 0 10844 -235.81499 -235.81499 -3.7057409e-08 -2.0578634e-08 -2.2089367e-08 -6.8504227e-08 -235.81499 0 Loop time of 6.00416 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814986268 -235.814986269 -235.814986269 Force two-norm initial, final = 8.21356e-05 1.64494e-10 Force max component initial, final = 3.01341e-05 1.49179e-10 Final line search alpha, max atom move = 1 1.49179e-10 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4442 | 5.4442 | 5.4442 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093433 | 0.093433 | 0.093433 | 0.0 | 1.56 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.4656 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10844 -235.81498 -235.81498 0.001204805 -0.0046825903 0.0033608148 0.0049361905 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10844 -235.81498 -235.81498 0.001204805 -0.0046825903 0.0033608148 0.0049361905 -235.81498 0 10900 -235.81498 -235.81498 1.7551176e-05 -0.00045309759 0.00033100946 0.00017474165 -235.81498 0 11000 -235.81498 -235.81498 5.2699758e-06 1.090776e-05 6.7857928e-06 -1.8836257e-06 -235.81498 0 11042 -235.81498 -235.81498 6.8219797e-09 7.8723259e-09 5.9027735e-09 6.6908397e-09 -235.81498 0 Loop time of 3.85084 on 1 procs for 198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984958 -235.814984959 -235.814984959 Force two-norm initial, final = 8.21081e-05 4.19258e-11 Force max component initial, final = 2.95985e-05 1.71432e-11 Final line search alpha, max atom move = 1 1.71432e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5271 | 3.5271 | 3.5271 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064512 | 0.064512 | 0.064512 | 0.0 | 1.68 Output | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.43 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.01 Other | | 0.2423 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11042 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11042 -235.81499 -235.81499 -0.0002575213 -0.00011509854 -9.3203371e-05 -0.00056426201 -235.81499 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11042 -235.81499 -235.81499 -0.0002575213 -0.00011509854 -9.3203371e-05 -0.00056426201 -235.81499 0 11100 -235.81499 -235.81499 0.0010991438 0.0030084735 0.00020153068 8.7427239e-05 -235.81499 0 11200 -235.81499 -235.81499 -5.9841988e-06 -5.1132921e-06 -6.6910017e-06 -6.1483026e-06 -235.81499 0 11300 -235.81499 -235.81499 6.4838176e-10 -1.2093587e-09 -8.4346442e-10 3.9979684e-09 -235.81499 0 11400 -235.81499 -235.81499 2.2024464e-09 -1.5410972e-09 8.8981383e-09 -7.4970201e-10 -235.81499 0 11427 -235.81499 -235.81499 -1.3701449e-10 2.9317385e-10 -9.4552314e-11 -6.0966499e-10 -235.81499 0 Loop time of 7.50587 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 = -235.814985066 -235.814985067 -235.814985067 Force two-norm initial, final = 8.03834e-05 2.77985e-12 Force max component initial, final = 2.85706e-05 1.32764e-12 Final line search alpha, max atom move = 1 1.32764e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9243 | 6.9243 | 6.9243 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079698 | 0.079698 | 0.079698 | 0.0 | 1.06 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.02 Other | | 0.5005 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11427 -235.81498 -235.81498 0.00031198754 -0.00051484113 0.00047953841 0.00097126535 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11427 -235.81498 -235.81498 0.00031198754 -0.00051484113 0.00047953841 0.00097126535 -235.81498 0 11500 -235.81498 -235.81498 -1.9837679e-05 -0.00018819364 0.00020562069 -7.6940086e-05 -235.81498 0 11600 -235.81498 -235.81498 -2.3075545e-07 -1.7048984e-06 -1.3989312e-07 1.1525251e-06 -235.81498 0 11678 -235.81498 -235.81498 -8.3184275e-09 1.6412992e-08 -2.0861523e-08 -2.0506752e-08 -235.81498 0 Loop time of 4.92087 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 = -235.814984836 -235.814984836 -235.814984836 Force two-norm initial, final = 4.02729e-05 7.44258e-11 Force max component initial, final = 1.4392e-05 4.54293e-11 Final line search alpha, max atom move = 1 4.54293e-11 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5996 | 4.5996 | 4.5996 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085346 | 0.085346 | 0.085346 | 0.0 | 1.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.02 Other | | 0.235 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11678 -235.81498 -235.81498 -5.3613714e-05 0.00062704089 -0.00038399375 -0.00040388828 -235.81498 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11678 -235.81498 -235.81498 -5.3613714e-05 0.00062704089 -0.00038399375 -0.00040388828 -235.81498 0 11700 -235.81498 -235.81498 -9.8005895e-05 0.00047646186 0.00038456182 -0.0011550414 -235.81498 0 11800 -235.81498 -235.81498 1.8931609e-05 -0.00010001928 0.00010767603 4.9138078e-05 -235.81498 0 11900 -235.81498 -235.81498 -3.377379e-07 8.8357429e-06 -2.9396876e-06 -6.909269e-06 -235.81498 0 12000 -235.81498 -235.81498 3.4800758e-09 1.7074771e-09 5.4881022e-09 3.2446481e-09 -235.81498 0 12091 -235.81498 -235.81498 -2.3571213e-10 1.3099395e-08 1.7453952e-09 -1.5551926e-08 -235.81498 0 Loop time of 8.07328 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984959 -235.814984959 -235.814984959 Force two-norm initial, final = 4.02301e-05 4.58814e-11 Force max component initial, final = 1.44135e-05 3.38668e-11 Final line search alpha, max atom move = 1 3.38668e-11 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5193 | 7.5193 | 7.5193 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17954 | 0.17954 | 0.17954 | 0.0 | 2.22 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.02 Other | | 0.373 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12091 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12091 -235.81498 -235.81498 7.2608363e-05 -0.00045659783 0.00030022171 0.00037420121 -235.81498 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12091 -235.81498 -235.81498 7.2608363e-05 -0.00045659783 0.00030022171 0.00037420121 -235.81498 0 12100 -235.81498 -235.81498 -0.00051927405 -0.00033337888 -0.00066275051 -0.00056169275 -235.81498 0 12200 -235.81498 -235.81498 -2.2375227e-06 -1.2058558e-05 1.0421458e-05 -5.0754684e-06 -235.81498 0 12300 -235.81498 -235.81498 4.733905e-09 6.0716864e-09 1.7115158e-08 -8.9851292e-09 -235.81498 0 12316 -235.81498 -235.81498 1.2116293e-08 1.0656651e-09 2.154243e-08 1.3740783e-08 -235.81498 0 Loop time of 4.38383 on 1 procs for 225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984853 -235.814984853 -235.814984853 Force two-norm initial, final = 2.01471e-05 5.73409e-11 Force max component initial, final = 7.23893e-06 4.69121e-11 Final line search alpha, max atom move = 1 4.69121e-11 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9983 | 3.9983 | 3.9983 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099132 | 0.099132 | 0.099132 | 0.0 | 2.26 Output | 0.016435 | 0.016435 | 0.016435 | 0.0 | 0.37 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.02 Other | | 0.2693 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12316 -235.81498 -235.81498 -1.8777567e-05 -0.00017114338 8.4363541e-05 3.0447139e-05 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12316 -235.81498 -235.81498 -1.8777567e-05 -0.00017114338 8.4363541e-05 3.0447139e-05 -235.81498 0 12400 -235.81498 -235.81498 -2.7806499e-07 -2.5046051e-06 -3.2181655e-06 4.8885756e-06 -235.81498 0 12500 -235.81498 -235.81498 2.9201641e-08 -8.0223104e-09 1.1845712e-07 -2.2829884e-08 -235.81498 0 12541 -235.81498 -235.81498 2.177345e-08 3.0334431e-08 1.9389138e-08 1.5596781e-08 -235.81498 0 Loop time of 4.43195 on 1 procs for 225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984836 -235.814984836 -235.814984836 Force two-norm initial, final = 2.0098e-05 8.63791e-11 Force max component initial, final = 7.17469e-06 6.6058e-11 Final line search alpha, max atom move = 1 6.6058e-11 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1137 | 4.1137 | 4.1137 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087778 | 0.087778 | 0.087778 | 0.0 | 1.98 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.2296 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12541 -235.81498 -235.81498 -0.00011016617 0.00011435236 -0.00013151637 -0.00031333448 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12541 -235.81498 -235.81498 -0.00011016617 0.00011435236 -0.00013151637 -0.00031333448 -235.81498 0 12600 -235.81498 -235.81498 -0.00022773296 -0.00017879634 -0.00034350237 -0.00016090017 -235.81498 0 12700 -235.81498 -235.81498 -6.4853438e-08 -5.1728037e-08 -8.1338746e-08 -6.149353e-08 -235.81498 0 12800 -235.81498 -235.81498 2.8566426e-09 -2.3753703e-08 4.2498109e-08 -1.0174478e-08 -235.81498 0 12868 -235.81498 -235.81498 -4.6151306e-10 -1.211191e-09 -6.8299209e-11 -1.0504898e-10 -235.81498 0 Loop time of 6.42535 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984907 -235.814984907 -235.814984907 Force two-norm initial, final = 2.01087e-05 4.69514e-12 Force max component initial, final = 7.16379e-06 2.63756e-12 Final line search alpha, max atom move = 1 2.63756e-12 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9179 | 5.9179 | 5.9179 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 1.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.02 Other | | 0.3823 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12868 -235.81498 -235.81498 6.6544981e-05 -9.2936905e-05 9.2826183e-05 0.00019974567 -235.81498 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12868 -235.81498 -235.81498 6.6544981e-05 -9.2936905e-05 9.2826183e-05 0.00019974567 -235.81498 0 12900 -235.81498 -235.81498 4.1928224e-06 4.6208111e-05 -6.9253315e-06 -2.6704312e-05 -235.81498 0 13000 -235.81498 -235.81498 -4.6207489e-09 7.9515563e-09 -1.0956953e-08 -1.085685e-08 -235.81498 0 13046 -235.81498 -235.81498 -1.4951854e-08 -1.8385703e-08 -9.4903711e-09 -1.6979488e-08 -235.81498 0 Loop time of 3.48402 on 1 procs for 178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.81498486 -235.81498486 -235.81498486 Force two-norm initial, final = 1.00603e-05 7.79543e-11 Force max component initial, final = 3.58995e-06 4.00378e-11 Final line search alpha, max atom move = 1 4.00378e-11 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2508 | 3.2508 | 3.2508 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062983 | 0.062983 | 0.062983 | 0.0 | 1.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.02 Other | | 0.1696 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13046 -235.81498 -235.81498 4.3680967e-05 -2.1587394e-05 3.8847329e-05 0.00011378297 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13046 -235.81498 -235.81498 4.3680967e-05 -2.1587394e-05 3.8847329e-05 0.00011378297 -235.81498 0 13100 -235.81498 -235.81498 6.6030461e-05 4.9971726e-05 7.1833229e-05 7.6286427e-05 -235.81498 0 13200 -235.81498 -235.81498 7.2633306e-10 4.195706e-09 3.4175507e-09 -5.4342575e-09 -235.81498 0 13283 -235.81498 -235.81498 8.6180748e-10 5.8140168e-10 1.3690962e-09 6.3492458e-10 -235.81498 0 Loop time of 4.61617 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984836 -235.814984836 -235.814984836 Force two-norm initial, final = 1.00502e-05 4.11202e-12 Force max component initial, final = 3.57389e-06 2.98142e-12 Final line search alpha, max atom move = 1 2.98142e-12 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2267 | 4.2267 | 4.2267 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 2.26 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.2843 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13283 -235.81498 -235.81498 2.0847159e-05 4.9798176e-05 -1.5111353e-05 2.7854653e-05 -235.81498 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: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13283 -235.81498 -235.81498 2.0847159e-05 4.9798176e-05 -1.5111353e-05 2.7854653e-05 -235.81498 0 13300 -235.81498 -235.81498 -0.00022153401 -0.00053328519 0.00012336298 -0.00025467982 -235.81498 0 13400 -235.81498 -235.81498 -9.1648487e-08 2.6823685e-07 -4.681866e-07 -7.4995705e-08 -235.81498 0 13500 -235.81498 -235.81498 3.0195597e-08 -3.3788597e-09 9.0348974e-08 3.6166757e-09 -235.81498 0 13510 -235.81498 -235.81498 9.4858099e-09 -2.4395677e-08 3.2353259e-08 2.0499848e-08 -235.81498 0 Loop time of 4.44064 on 1 procs for 227 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.814984833 -235.814984833 -235.814984833 Force two-norm initial, final = 1.00475e-05 1.02929e-10 Force max component initial, final = 3.57929e-06 7.04544e-11 Final line search alpha, max atom move = 1 7.04544e-11 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0986 | 4.0986 | 4.0986 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067019 | 0.067019 | 0.067019 | 0.0 | 1.51 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.02 Other | | 0.2742 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:38 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 ***********************************************************